5
Properties=species:S:1:pos:R:3 1=T -401.01494625=T C=T Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 N=T 2=T Molecule=T pbc="F F F" -280.39946868=T
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H       0.01725746       0.01254521      -0.02737716 
H       0.91578937       1.35874519      -0.02875776 
H      -0.52027774       1.34353213      -0.77554261 
3
Properties=species:S:1:pos:R:3 pbc="F F F" 3=T Molecule=T -215.15981922=T O=T
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H       0.06476649       0.02057220       0.00153463 
H       0.87179037       1.30079240       0.00069313 
4
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 4=T C#C=T -389.01633769=T
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
Properties=species:S:1:pos:R:3 5=T C#N=T Molecule=T -304.09171619=T pbc="F F F"
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N       0.00231072      -0.01915859       0.00192873 
H      -0.02780270       2.19894930       0.01415379 
4
Properties=species:S:1:pos:R:3 C=O Molecule=T -362.29133691=T pbc="F F F" 6=T
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O       0.00231399      -0.01966366       0.00216107 
H       0.91496029       1.78951117       0.00395656 
H      -0.95910972       1.76401798       0.01718284 
8
Properties=species:S:1:pos:R:3 CC=T pbc="F F F" Molecule=T -679.86132899=T 7=T
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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
Properties=species:S:1:pos:R:3 8=T -487.32008858=T CO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 9=T CC#C=T Molecule=T -677.53766143=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10=T Molecule=T CC#N=T pbc="F F F" -595.85789139=T
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
Properties=species:S:1:pos:R:3 11=T CC=O -652.66946117=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=O 12=T Molecule=T pbc="F F F" -548.50037928=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13=T Molecule=T -960.37437688=T CCC=T
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
Properties=species:S:1:pos:R:3 -771.18027198=T CCO=T Molecule=T 14=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -763.41986237=T 15=T COC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CC1=T Molecule=T pbc="F F F" -815.62237510=T 16=T
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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
Properties=species:S:1:pos:R:3 -624.85949652=T pbc="F F F" Molecule=T C1CO1=T 17=T
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
Properties=species:S:1:pos:R:3 18=T -940.69944499=T Molecule=T pbc="F F F" CCC=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
Properties=species:S:1:pos:R:3 19=T -835.19878801=T CCN=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -724.67993779=T 20=T Molecule=T pbc="F F F" NCN=O
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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
Properties=species:S:1:pos:R:3 CCCC=T -1241.77472317=T Molecule=T 21=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1055.50606740=T pbc="F F F" Molecule=T CCCO=T 22=T
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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
Properties=species:S:1:pos:R:3 C#CC#C=T -678.35656128=T Molecule=T pbc="F F F" 23=T
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
Properties=species:S:1:pos:R:3 24=T -589.96808752=T Molecule=T C#CC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 25=T pbc="F F F" Molecule=T N#CC#N=T -497.02263999=T
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
Properties=species:S:1:pos:R:3 26=T Molecule=T pbc="F F F" O=CC#C -645.16946800=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 27=T Molecule=T -556.27271156=T 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
Properties=species:S:1:pos:R:3 -617.80942764=T 28=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC#CC=T Molecule=T 29=T pbc="F F F" -964.55735500=T
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
Properties=species:S:1:pos:R:3 -957.72440440=T 30=T Molecule=T CCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 31=T Molecule=T -876.14691841=T pbc="F F F" CCC#N=T
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
Properties=species:S:1:pos:R:3 32=T NCC#N=T Molecule=T -748.65770212=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 33=T Molecule=T pbc="F F F" OCC#C=T -764.29461057=T
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
Properties=species:S:1:pos:R:3 -680.84338131=T Molecule=T OCC#N=T pbc="F F F" 34=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC=O Molecule=T -932.63406579=T 35=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 36=T -826.38604502=T 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
Properties=species:S:1:pos:R:3 -754.98864515=T 37=T COC=O Molecule=T pbc="F F F"
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 
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H      -0.81269569       1.60801916       0.59873287 
H       0.30458460      -0.00231902      -1.94965553 
8
Properties=species:S:1:pos:R:3 -741.66410908=T OCC=O 38=T Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 CCCC=T -1240.87612961=T 39=T Molecule=T pbc="F F F"
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 
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H      -0.54083762       1.92692755       0.92493697 
H       0.50928672      -0.34909049       0.89361319 
H      -1.01733481      -0.36542299       0.03207393 
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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
Properties=species:S:1:pos:R:3 CCCO=T -1051.58225069=T Molecule=T pbc="F F F" 40=T
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 
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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
Properties=species:S:1:pos:R:3 -1047.24616026=T CCOC=T Molecule=T pbc="F F F" 41=T
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
Properties=species:S:1:pos:R:3 OCCO=T 42=T Molecule=T pbc="F F F" -863.48252230=T
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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
Properties=species:S:1:pos:R:3 CC1CC1=T Molecule=T 43=T pbc="F F F" -1098.27083772=T
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
Properties=species:S:1:pos:R:3 -910.71578754=T CC1CO1=T 44=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -967.79593137=T 45=T Molecule=T CN1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 46=T -907.68428930=T OC1CC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CCC1=T 47=T Molecule=T pbc="F F F" -1097.78891044=T
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
Properties=species:S:1:pos:R:3 -907.44144313=T C1COC1=T Molecule=T pbc="F F F" 48=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCC=NO -1070.24375479=T 49=T
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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
Properties=species:S:1:pos:R:3 N1C=CC=C1 -1034.24039901=T Molecule=T 50=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 51=T -921.34768048=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -961.94628810=T O1C=CC=C1 Molecule=T pbc="F F F" 52=T
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
Properties=species:S:1:pos:R:3 O1C=CN=C1 pbc="F F F" Molecule=T -849.63527085=T 53=T
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
Properties=species:S:1:pos:R:3 -1523.15247911=T 54=T CCCCC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 55=T -1339.01170796=T Molecule=T pbc="F F F" CCCCO=T
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
Properties=species:S:1:pos:R:3 CC=OC#C=T 56=T Molecule=T pbc="F F F" -934.46576593=T
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
Properties=species:S:1:pos:R:3 -847.38313937=T CC=OC#N=T 57=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 59=T Molecule=T pbc="F F F" NC=OC#C=T -828.70343749=T
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
Properties=species:S:1:pos:R:3 60=T -908.25406790=T Molecule=T pbc="F F F" CC=OC=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
Properties=species:S:1:pos:R:3 NC=OC=O 62=T Molecule=T pbc="F F F" -799.33473932=T
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
Properties=species:S:1:pos:R:3 CCCC#C=T -1238.79844575=T 63=T Molecule=T pbc="F F F"
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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 
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H      -0.51243000       1.95339892       0.88560642 
H       0.49366179      -0.34904155      -0.87265890 
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H       0.77833392      -1.62102506       1.25783727 
H       1.78952492      -0.16181727       1.23574954 
H      -3.49998244      -1.31810165      -0.00723572 
12
Properties=species:S:1:pos:R:3 -1157.34583415=T 64=T Molecule=T CCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 65=T CCNC#N=T -1033.88585616=T
C      -0.01064295       1.54128691       0.00722087 
C      -0.00203811       0.00756015       0.03863463 
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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
Properties=species:S:1:pos:R:3 -1050.45900874=T CCOC#C=T pbc="F F F" 66=T Molecule=T
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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
Properties=species:S:1:pos:R:3 CCOC#N=T Molecule=T -967.43448592=T pbc="F F F" 67=T
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
Properties=species:S:1:pos:R:3 68=T CCCC=O -1213.90075255=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 69=T -1026.24028079=T Molecule=T pbc="F F F" CCOC=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
Properties=species:S:1:pos:R:3 -1105.06174519=T Molecule=T CNCC=O pbc="F F F" 70=T
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
Properties=species:S:1:pos:R:3 -1034.76123187=T CC=OCO=T Molecule=T pbc="F F F" 71=T
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
Properties=species:S:1:pos:R:3 -1221.74211088=T CCCC=O Molecule=T 72=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 73=T Molecule=T CCCN=O pbc="F F F" -1116.15548509=T
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
Properties=species:S:1:pos:R:3 74=T Molecule=T -1112.96208941=T pbc="F F F" CNCC=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
Properties=species:S:1:pos:R:3 CNCN=O 75=T -1001.50071997=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 76=T Molecule=T pbc="F F F" -1096.30736059=T COCC=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
Properties=species:S:1:pos:R:3 77=T COCC=O Molecule=T -1047.29008593=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -937.55938761=T Molecule=T COCN=O pbc="F F F" 78=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -921.73799137=T Molecule=T NC=OCO=T 79=T
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
Properties=species:S:1:pos:R:3 -1333.21603050=T 81=T Molecule=T pbc="F F F" CCCCO=T
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
Properties=species:S:1:pos:R:3 82=T -1149.02129353=T CCOCO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 83=T CCCCC=T -1521.32266150=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1336.10320157=T Molecule=T CCCCO=T 84=T
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
Properties=species:S:1:pos:R:3 -1329.75970834=T Molecule=T pbc="F F F" COCCC=T 85=T
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
Properties=species:S:1:pos:R:3 86=T -1381.32278892=T Molecule=T pbc="F F F" CC1CCC1=T
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
Properties=species:S:1:pos:R:3 -1195.95649178=T CC1CCO1=T Molecule=T 87=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1194.54647800=T 88=T Molecule=T CC1OCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -959.61383541=T 89=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1080.90012060=T 90=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 91=T Molecule=T pbc="F F F" O=C1CCN1 -974.79830954=T
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
Properties=species:S:1:pos:R:3 92=T Molecule=T pbc="F F F" O=C1CCO1 -910.93416084=T
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
Properties=species:S:1:pos:R:3 -952.61333977=T 93=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -887.11829396=T Molecule=T 94=T 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
Properties=species:S:1:pos:R:3 95=T -1380.72790995=T Molecule=T pbc="F F F" CC1CCC1=T
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
Properties=species:S:1:pos:R:3 CC1CCO1=T Molecule=T pbc="F F F" -1193.38119292=T 96=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1COC1=T Molecule=T -1190.03719496=T 97=T
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
Properties=species:S:1:pos:R:3 98=T -1194.77426394=T Molecule=T OC1CCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 99=T -1002.22486590=T Molecule=T pbc="F F F" OC1COC1=T
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
Properties=species:S:1:pos:R:3 100=T Molecule=T -1379.40449248=T pbc="F F F" CC1CC1C=T
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
Properties=species:S:1:pos:R:3 -1191.78104377=T 101=T Molecule=T pbc="F F F" CC1CC1O=T
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
Properties=species:S:1:pos:R:3 102=T CC1CN1C=T Molecule=T -1249.36445019=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 103=T -1195.07107592=T Molecule=T pbc="F F F" CC1OC1C=T
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
Properties=species:S:1:pos:R:3 -1003.86768569=T OC1CC1O=T Molecule=T pbc="F F F" 104=T
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
Properties=species:S:1:pos:R:3 C1C2CC1C2=T -1222.68902267=T Molecule=T pbc="F F F" 105=T
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
Properties=species:S:1:pos:R:3 106=T C1C2CC1O2=T Molecule=T pbc="F F F" -1027.33716734=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -951.22717135=T Molecule=T 107=T C#CCC#C=T
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
Properties=species:S:1:pos:R:3 -868.05518380=T 108=T C#CCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 109=T Molecule=T N#CCC#N=T -782.39700374=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -928.66632341=T Molecule=T 110=T 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
Properties=species:S:1:pos:R:3 111=T Molecule=T pbc="F F F" O=CCC#N -844.83482341=T
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
Properties=species:S:1:pos:R:3 -858.99708462=T N=CNC=O Molecule=T pbc="F F F" 112=T
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
Properties=species:S:1:pos:R:3 -791.99413355=T Molecule=T pbc="F F F" 113=T 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
Properties=species:S:1:pos:R:3 114=T Molecule=T pbc="F F F" O=CNC=O -806.54984320=T
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
Properties=species:S:1:pos:R:3 115=T pbc="F F F" Molecule=T CC#CC#C=T -967.62587631=T
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
Properties=species:S:1:pos:R:3 -881.05780751=T 116=T Molecule=T pbc="F F F" CC#CC#N=T
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
Properties=species:S:1:pos:R:3 117=T Molecule=T CC#CC=O pbc="F F F" -934.93326048=T
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
Properties=species:S:1:pos:R:3 CC#CCO=T pbc="F F F" Molecule=T 118=T -1051.97444411=T
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
Properties=species:S:1:pos:R:3 CCC#CC=T 119=T Molecule=T pbc="F F F" -1244.71837008=T
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
Properties=species:S:1:pos:R:3 120=T COC=NC Molecule=T pbc="F F F" -1082.79457168=T
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
Properties=species:S:1:pos:R:3 CCCC#C=T 121=T -1238.44390290=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1156.96179835=T 122=T Molecule=T CCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNCC#N=T 123=T Molecule=T pbc="F F F" -1025.52994007=T
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
Properties=species:S:1:pos:R:3 -1040.29084531=T 124=T COCC#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COCC#N=T -956.81388816=T Molecule=T 125=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCC#C=T pbc="F F F" Molecule=T -1049.12806116=T 126=T
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
Properties=species:S:1:pos:R:3 OCCC#N=T Molecule=T -967.12575126=T pbc="F F F" 127=T
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
Properties=species:S:1:pos:R:3 128=T -1213.08875530=T Molecule=T CCCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1108.62850901=T 129=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCOC=O 130=T Molecule=T pbc="F F F" -1039.09543977=T
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
Properties=species:S:1:pos:R:3 COCC=O 131=T Molecule=T pbc="F F F" -1017.15833624=T
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
Properties=species:S:1:pos:R:3 132=T OCCC=O Molecule=T pbc="F F F" -1023.16360186=T
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
Properties=species:S:1:pos:R:3 133=T CCCCC=T Molecule=T -1521.31952395=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1331.92461601=T Molecule=T pbc="F F F" CCCCO=T 134=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1327.58476052=T Molecule=T CCCOC=T 135=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1331.01033472=T Molecule=T 136=T CCOCC=T
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
Properties=species:S:1:pos:R:3 137=T COCCO=T -1140.22800334=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1141.95177185=T OCCCO=T 138=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1CC1=T 139=T Molecule=T -1096.68637631=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -970.70067271=T 140=T C#CC1CN1=T
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
Properties=species:S:1:pos:R:3 C#CC1CO1=T -905.01611904=T Molecule=T pbc="F F F" 141=T
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
Properties=species:S:1:pos:R:3 142=T Molecule=T -1014.71544188=T pbc="F F F" N#CC1CC1=T
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
Properties=species:S:1:pos:R:3 N#CC1CN1=T -887.13962928=T Molecule=T 143=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 144=T N#CC1CO1=T Molecule=T pbc="F F F" -820.27661283=T
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
Properties=species:S:1:pos:R:3 -1074.18451426=T 145=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 146=T -948.83322273=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 147=T -881.78948355=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -953.92044199=T Molecule=T O=CN1CC1 148=T
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
Properties=species:S:1:pos:R:3 -1378.80961350=T Molecule=T pbc="F F F" CCC1CC1=T 149=T
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
Properties=species:S:1:pos:R:3 150=T CCC1CO1=T Molecule=T pbc="F F F" -1191.26272095=T
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
Properties=species:S:1:pos:R:3 151=T CCN1CC1=T Molecule=T pbc="F F F" -1250.17456492=T
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
Properties=species:S:1:pos:R:3 COC1CC1=T 152=T Molecule=T -1184.51134657=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 153=T Molecule=T OCC1CC1=T -1189.22645272=T
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
Properties=species:S:1:pos:R:3 -1063.95924746=T Molecule=T 154=T pbc="F F F" OCC1CN1=T
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
Properties=species:S:1:pos:R:3 155=T pbc="F F F" Molecule=T -1002.38613583=T OCC1CO1=T
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
Properties=species:S:1:pos:R:3 -1264.50437115=T Molecule=T pbc="F F F" C1CC=CC1 156=T
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
Properties=species:S:1:pos:R:3 -968.43975609=T C1CN=CO1 Molecule=T pbc="F F F" 157=T
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
Properties=species:S:1:pos:R:3 158=T C1OCC=C1 -1072.92824030=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 159=T C1CCCC1=T Molecule=T -1396.51479317=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 160=T Molecule=T pbc="F F F" C1CCOC1=T -1206.52563376=T
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
Properties=species:S:1:pos:R:3 -1018.40268752=T C1COCO1=T Molecule=T 161=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1235.59124486=T Molecule=T pbc="F F F" 162=T C1C2CCC12=T
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
Properties=species:S:1:pos:R:3 C1C2COC12=T -1042.09116998=T Molecule=T pbc="F F F" 163=T
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
Properties=species:S:1:pos:R:3 164=T -1047.71741987=T Molecule=T pbc="F F F" C1CC2OC12=T
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
Properties=species:S:1:pos:R:3 165=T Molecule=T -911.02891477=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N1C=CN=N1 166=T Molecule=T -783.48071259=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N1C=NC=N1 -799.49287171=T 167=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 168=T Molecule=T -793.62879572=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -787.18176344=T N1N=CC=N1 Molecule=T 169=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 O1C=CC=N1 -827.60153086=T Molecule=T pbc="F F F" 170=T
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
Properties=species:S:1:pos:R:3 -703.28751249=T O1C=CN=N1 Molecule=T pbc="F F F" 171=T
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
Properties=species:S:1:pos:R:3 -716.81222407=T pbc="F F F" Molecule=T 172=T 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
Properties=species:S:1:pos:R:3 173=T -722.42592378=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -578.78900633=T 174=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -692.44226633=T 175=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 176=T Molecule=T O1N=CN=N1 pbc="F F F" -568.49345847=T
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
Properties=species:S:1:pos:R:3 177=T -432.39041970=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC=NOC#C=T Molecule=T -1066.30048529=T pbc="F F F" 178=T
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
Properties=species:S:1:pos:R:3 CCCO=NO Molecule=T pbc="F F F" 179=T -1162.62946388=T
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
Properties=species:S:1:pos:R:3 CCCC=NO 180=T -1350.04206940=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 ON=C1CCC1 -1207.45874034=T 181=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 182=T ON=C1CNC1 Molecule=T -1079.08724574=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 183=T Molecule=T pbc="F F F" ON=C1COC1 -1013.82500594=T
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
Properties=species:S:1:pos:R:3 FCFFF=T -483.25759227=T Molecule=T pbc="F F F" 184=T
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
Properties=species:S:1:pos:R:3 -1035.10887211=T pbc="F F F" Molecule=T 187=T 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
Properties=species:S:1:pos:R:3 188=T -964.97402129=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 189=T Molecule=T -894.00709291=T 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
Properties=species:S:1:pos:R:3 CC1=CC=CN1 pbc="F F F" Molecule=T 190=T -1318.91383468=T
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
Properties=species:S:1:pos:R:3 191=T -1248.44954139=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1136.57652574=T CC1=CN=CO1 Molecule=T pbc="F F F" 192=T
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
Properties=species:S:1:pos:R:3 CC1=NC=CO1 Molecule=T pbc="F F F" 193=T -1137.72612309=T
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
Properties=species:S:1:pos:R:3 -1196.66683250=T 194=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 195=T NC1=CC=CO1 Molecule=T pbc="F F F" -1127.33770383=T
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
Properties=species:S:1:pos:R:3 NC1=CN=CO1 196=T Molecule=T pbc="F F F" -1014.96393563=T
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
Properties=species:S:1:pos:R:3 NC1=NC=CO1 197=T Molecule=T -1019.84031171=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CC=CN1 Molecule=T 198=T pbc="F F F" -1131.41086779=T
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
Properties=species:S:1:pos:R:3 OC1=CN=CN1 199=T Molecule=T pbc="F F F" -1017.77392303=T
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
Properties=species:S:1:pos:R:3 -1024.92627596=T 200=T Molecule=T OC1=NC=CN1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 201=T -1317.61677261=T CC1=CNC=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1206.65803826=T CC1=CNC=N1 202=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=COC=C1 203=T -1245.88240015=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=COC=N1 Molecule=T 204=T pbc="F F F" -1135.60765112=T
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
Properties=species:S:1:pos:R:3 205=T Molecule=T -1194.71339552=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=CNC=N1 -1086.30109460=T Molecule=T pbc="F F F" 206=T
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
Properties=species:S:1:pos:R:3 NC1=COC=C1 pbc="F F F" Molecule=T -1123.23881198=T 207=T
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
Properties=species:S:1:pos:R:3 208=T Molecule=T pbc="F F F" -1015.22560708=T 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
Properties=species:S:1:pos:R:3 209=T OC1=CNC=C1 Molecule=T pbc="F F F" -1129.02507679=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=N1 -1022.56997790=T Molecule=T pbc="F F F" 210=T
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
Properties=species:S:1:pos:R:3 OC1=COC=N1 -950.27335696=T Molecule=T pbc="F F F" 211=T
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
Properties=species:S:1:pos:R:3 212=T CN1C=CC=C1 Molecule=T pbc="F F F" -1312.76424189=T
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
Properties=species:S:1:pos:R:3 -1200.31580006=T CN1C=CN=C1 Molecule=T 213=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 214=T Molecule=T C1=CC=CC=C1 -1321.09945016=T
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
Properties=species:S:1:pos:R:3 -1200.80525744=T C1=CC=NC=C1 215=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 216=T -1078.19178973=T C1=CN=CC=N1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 217=T C1=CN=CN=C1 Molecule=T pbc="F F F" -1082.08234844=T
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
Properties=species:S:1:pos:R:3 -964.82969411=T C1=NC=NC=N1 Molecule=T pbc="F F F" 218=T
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
Properties=species:S:1:pos:R:3 -1520.02810946=T Molecule=T pbc="F F F" CCCCC#C=T 219=T
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
Properties=species:S:1:pos:R:3 CCCCC#N=T Molecule=T pbc="F F F" -1438.76375070=T 220=T
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
Properties=species:S:1:pos:R:3 CCCNC#N=T -1316.87003634=T Molecule=T pbc="F F F" 221=T
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
Properties=species:S:1:pos:R:3 CCCOC#C=T Molecule=T 222=T pbc="F F F" -1332.27476630=T
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
Properties=species:S:1:pos:R:3 223=T -1249.62486662=T Molecule=T pbc="F F F" CCCOC#N=T
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
Properties=species:S:1:pos:R:3 CCCCC=O 224=T Molecule=T pbc="F F F" -1496.20408496=T
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
Properties=species:S:1:pos:R:3 -1310.29436462=T 225=T Molecule=T pbc="F F F" CCCOC=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
Properties=species:S:1:pos:R:3 226=T Molecule=T pbc="F F F" -1614.59943403=T CCCCCO=T
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
Properties=species:S:1:pos:R:3 227=T CCCOCO=T Molecule=T -1430.32500336=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCC=T Molecule=T pbc="F F F" -1801.60666843=T 228=T
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
Properties=species:S:1:pos:R:3 -1618.51321058=T Molecule=T pbc="F F F" 229=T CCCCCO=T
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
Properties=species:S:1:pos:R:3 230=T COCCCC=T Molecule=T pbc="F F F" -1610.97556684=T
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
Properties=species:S:1:pos:R:3 CC#CCC=O -1223.67233000=T Molecule=T 231=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1117.59812936=T 232=T CC#CCN=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
Properties=species:S:1:pos:R:3 -1525.77233114=T Molecule=T pbc="F F F" CC#CCCC=T 233=T
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
Properties=species:S:1:pos:R:3 234=T -1338.02275303=T CC#CCCO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 235=T CC=OCC#C=T Molecule=T pbc="F F F" -1217.11297352=T
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
Properties=species:S:1:pos:R:3 236=T Molecule=T -1133.27268839=T pbc="F F F" CC=OCC#N=T
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
Properties=species:S:1:pos:R:3 NC=OCC#C=T -1110.10190125=T Molecule=T pbc="F F F" 237=T
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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
Properties=species:S:1:pos:R:3 -1027.32336213=T 238=T NC=OCC#N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC=NNC=O -1151.68318870=T 239=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC=NOC=O Molecule=T 240=T -1082.07607334=T
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
Properties=species:S:1:pos:R:3 241=T pbc="F F F" Molecule=T -1192.38721792=T CC=OCC=O
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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
Properties=species:S:1:pos:R:3 CC=ONC=N -1145.76891195=T Molecule=T pbc="F F F" 242=T
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 
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H      -2.14543784      -2.41117704       0.00921992 
H      -0.46081460      -3.88936726      -0.01440541 
11
Properties=species:S:1:pos:R:3 CC=ONC=O Molecule=T pbc="F F F" 243=T -1094.03201125=T
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 
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H       0.10123660      -0.15810454      -1.89017252 
H       0.12820000      -2.32746736      -2.27956914 
11
Properties=species:S:1:pos:R:3 244=T CC=OOC=N Molecule=T -1084.62313428=T pbc="F F F"
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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 
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H       0.22289478      -3.60156169      -2.15518957 
11
Properties=species:S:1:pos:R:3 -1087.68412547=T 246=T Molecule=T pbc="F F F" NC=OCC=O
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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 
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H      -0.82583855       1.62881953       0.76304428 
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H      -0.00111022      -2.62202795       0.02886913 
11
Properties=species:S:1:pos:R:3 247=T -1035.05239626=T Molecule=T pbc="F F F" NC=ONC=N
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 248=T NC=ONC=O -983.88025408=T
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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 
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H      -1.91233783      -0.23095954       0.29825500 
H      -2.22301086      -2.39969600       0.06939369 
10
Properties=species:S:1:pos:R:3 249=T -976.49258510=T NC=OOC=N pbc="F F F" Molecule=T
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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
Properties=species:S:1:pos:R:3 250=T -1519.82103134=T Molecule=T pbc="F F F" CCCCC#C=T
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
Properties=species:S:1:pos:R:3 -1438.43493573=T 251=T Molecule=T pbc="F F F" CCCCC#N=T
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
Properties=species:S:1:pos:R:3 252=T -1333.59316369=T CCOCC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 253=T -1251.03362538=T Molecule=T pbc="F F F" CCOCC#N=T
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
Properties=species:S:1:pos:R:3 CNCCC#N=T pbc="F F F" Molecule=T -1303.51161476=T 254=T
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
Properties=species:S:1:pos:R:3 CCCCC=O Molecule=T pbc="F F F" -1494.24751044=T 255=T
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
Properties=species:S:1:pos:R:3 256=T Molecule=T CCCNC=O pbc="F F F" -1391.16590245=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1323.10371541=T Molecule=T 257=T CCCOC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 258=T Molecule=T CCOCC=O -1307.81758474=T
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
Properties=species:S:1:pos:R:3 259=T Molecule=T -1361.90388089=T pbc="F F F" CNCCC=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
Properties=species:S:1:pos:R:3 CC=OCCO=T -1312.76298687=T 260=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1502.11898922=T 261=T Molecule=T CCCCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1396.56687645=T CCCCN=O Molecule=T pbc="F F F" 262=T
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
Properties=species:S:1:pos:R:3 263=T -1395.17631547=T Molecule=T pbc="F F F" CCNCC=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
Properties=species:S:1:pos:R:3 -1283.72310366=T CCNCN=O Molecule=T pbc="F F F" 264=T
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
Properties=species:S:1:pos:R:3 -1330.98837188=T pbc="F F F" Molecule=T CCOCC=O 265=T
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
Properties=species:S:1:pos:R:3 CCOCN=O Molecule=T 266=T pbc="F F F" -1221.28465647=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 268=T Molecule=T -1303.91008328=T COCCC=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
Properties=species:S:1:pos:R:3 269=T COCCN=O Molecule=T pbc="F F F" -1197.55789594=T
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
Properties=species:S:1:pos:R:3 270=T -1207.41857974=T Molecule=T NC=OCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NH3+CCCO-=O 271=T -1161.16862183=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1612.22493820=T 272=T Molecule=T pbc="F F F" CCCCCO=T
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
Properties=species:S:1:pos:R:3 CCOCCO=T -1427.34935346=T 273=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCC=T 274=T Molecule=T pbc="F F F" -1801.66502681=T
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
Properties=species:S:1:pos:R:3 CCCCCO=T -1616.65641007=T Molecule=T 275=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCC=T pbc="F F F" Molecule=T -1613.46740694=T 276=T
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
Properties=species:S:1:pos:R:3 -1609.17210463=T COCCCC=T Molecule=T pbc="F F F" 277=T
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
Properties=species:S:1:pos:R:3 278=T COCCCO=T Molecule=T pbc="F F F" -1424.02041572=T
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
Properties=species:S:1:pos:R:3 279=T pbc="F F F" Molecule=T CC=OCC=O -1197.81454731=T
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
Properties=species:S:1:pos:R:3 281=T CC=OCN=O Molecule=T pbc="F F F" -1095.78841026=T
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
Properties=species:S:1:pos:R:3 NC=NH2+CO-=O 282=T Molecule=T -976.01693293=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=OCN=O 283=T Molecule=T -994.56987789=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC=O Molecule=T 284=T pbc="F F F" -1501.61007904=T
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
Properties=species:S:1:pos:R:3 285=T Molecule=T pbc="F F F" -1396.91702674=T CCCCN=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
Properties=species:S:1:pos:R:3 -1318.14137053=T pbc="F F F" Molecule=T CCOCC=O 287=T
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
Properties=species:S:1:pos:R:3 -1213.20233451=T 288=T CCOCN=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 289=T -1388.44376638=T Molecule=T CNCCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNCCN=O -1277.48314950=T Molecule=T pbc="F F F" 290=T
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
Properties=species:S:1:pos:R:3 CCCCCC=T -1800.63151872=T Molecule=T pbc="F F F" 291=T
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
Properties=species:S:1:pos:R:3 -1616.11173185=T 292=T Molecule=T pbc="F F F" CCCCCO=T
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
Properties=species:S:1:pos:R:3 CCOCCO=T Molecule=T 293=T pbc="F F F" -1432.06508711=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1=T 294=T Molecule=T -1662.79529879=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCO1=T 295=T Molecule=T pbc="F F F" -1478.14875501=T
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
Properties=species:S:1:pos:R:3 296=T CC1CCOC1=T -1472.78668660=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 297=T Molecule=T CC1OCCC1=T pbc="F F F" -1478.99150023=T
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
Properties=species:S:1:pos:R:3 CC1OCOC1=T -1287.61805493=T Molecule=T pbc="F F F" 298=T
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
Properties=species:S:1:pos:R:3 -1474.94280913=T CC1CCC1O=T Molecule=T pbc="F F F" 299=T
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
Properties=species:S:1:pos:R:3 300=T -1288.24493689=T Molecule=T pbc="F F F" CC1OCC1O=T
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
Properties=species:S:1:pos:R:3 301=T Molecule=T pbc="F F F" CC1CC1CC=T -1662.36670983=T
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
Properties=species:S:1:pos:R:3 CC1CC1CO=T -1476.16457007=T 302=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC1CC=T 303=T Molecule=T pbc="F F F" -1480.12038976=T
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
Properties=species:S:1:pos:R:3 304=T -1533.60051177=T CN1CC1CC=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CC=NO1=T -1245.41867065=T Molecule=T 305=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1363.07606858=T CC1CC=OC1=T Molecule=T pbc="F F F" 306=T
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
Properties=species:S:1:pos:R:3 -1258.78022978=T CC1CC=ON1=T Molecule=T pbc="F F F" 307=T
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
Properties=species:S:1:pos:R:3 308=T CC1CC=OO1=T -1196.64988974=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 309=T -1231.67746830=T Molecule=T pbc="F F F" CN1CC=OC1=T
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
Properties=species:S:1:pos:R:3 OC1CC=OC1=T 310=T Molecule=T pbc="F F F" -1175.46266003=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1=T -1663.54015253=T 311=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 312=T CC1CCCO1=T -1479.24689658=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 313=T CC1CCOC1=T Molecule=T -1476.94519185=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN1CCOC1=T -1347.38017423=T 314=T
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
Properties=species:S:1:pos:R:3 OC1CCOC1=T -1290.15507572=T Molecule=T pbc="F F F" 315=T
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
Properties=species:S:1:pos:R:3 CC12CCC1C2=T -1508.15061023=T Molecule=T 316=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 317=T CC12CCC1O2=T Molecule=T pbc="F F F" -1315.34958090=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 318=T Molecule=T CC12CNC1C2=T -1372.82631071=T
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
Properties=species:S:1:pos:R:3 OC12CCC1C2=T 319=T Molecule=T -1323.42939282=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CNC1C2=T 320=T -1189.56530783=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 321=T Molecule=T O=CC#CC#C -926.45623506=T
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
Properties=species:S:1:pos:R:3 322=T -837.84938800=T Molecule=T pbc="F F F" O=CC#CC#N
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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
Properties=species:S:1:pos:R:3 323=T -745.55780534=T Molecule=T pbc="F F F" O=CC#NC#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
Properties=species:S:1:pos:R:3 pbc="F F F" -896.93191455=T Molecule=T O=CC=OC#C 324=T
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
Properties=species:S:1:pos:R:3 -806.96274443=T Molecule=T pbc="F F F" O=CC=OC#N 325=T
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
Properties=species:S:1:pos:R:3 CCC#CC#C=T -1232.52021352=T Molecule=T 327=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 328=T Molecule=T CCC#CC#N=T pbc="F F F" -1149.65821564=T
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
Properties=species:S:1:pos:R:3 CCC#NC#N=T 329=T Molecule=T -1064.48133534=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NCC#CC#N=T -1024.26488098=T Molecule=T 330=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -938.24902052=T 331=T Molecule=T NCC#NC#N=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1042.17274621=T Molecule=T OCC#CC#C=T pbc="F F F" 332=T
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
Properties=species:S:1:pos:R:3 -957.84488621=T Molecule=T pbc="F F F" 333=T OCC#CC#N=T
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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
Properties=species:S:1:pos:R:3 334=T pbc="F F F" Molecule=T -870.83254071=T OCC#NC#N=T
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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
Properties=species:S:1:pos:R:3 335=T CCC=OC#C=T Molecule=T pbc="F F F" -1209.86963172=T
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
Properties=species:S:1:pos:R:3 -1126.23454218=T 336=T Molecule=T pbc="F F F" CCC=OC#N=T
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C      -0.04005276      -0.04857137      -0.01493553 
C       0.71420595      -0.60164151       1.20485638 
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C      -1.42683435      -0.51165206      -0.00607620 
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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
Properties=species:S:1:pos:R:3 337=T Molecule=T pbc="F F F" OCC=OC#C=T -1022.31960163=T
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
Properties=species:S:1:pos:R:3 -937.32971914=T OCC=OC#N=T Molecule=T 338=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 339=T Molecule=T pbc="F F F" CCC=OC=O -1183.36739681=T
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 
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H       0.52420248      -0.43484090      -0.91191220 
H       0.27394088      -0.29673380       2.17905447 
H      -1.99250747      -0.32965646       0.90217424 
12
Properties=species:S:1:pos:R:3 340=T -1146.11843473=T Molecule=T pbc="F F F" CNC=NC=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 
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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
Properties=species:S:1:pos:R:3 -1092.60379970=T CNC=OC=O Molecule=T 341=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -997.11191875=T Molecule=T OCC=OC=O 342=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1070.54997941=T CN=CNC#N 343=T
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
Properties=species:S:1:pos:R:3 344=T -1136.24582825=T Molecule=T CN=CNC=O pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 345=T -1215.68789952=T Molecule=T CCC=OC#C=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1128.85251169=T 346=T Molecule=T pbc="F F F" CCC=OC#N=T
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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
Properties=species:S:1:pos:R:3 -1072.93137785=T 347=T Molecule=T pbc="F F F" CNC=NC#N=T
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
Properties=species:S:1:pos:R:3 348=T -1106.78300366=T Molecule=T pbc="F F F" CNC=OC#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 349=T COC=OC#C=T -1038.41396449=T
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
Properties=species:S:1:pos:R:3 COC=OC#N=T Molecule=T -950.63229238=T pbc="F F F" 350=T
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
Properties=species:S:1:pos:R:3 -1022.16962686=T pbc="F F F" Molecule=T OCC=OC#C=T 351=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC=OC#N=T Molecule=T 352=T -934.84101659=T
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
Properties=species:S:1:pos:R:3 353=T Molecule=T pbc="F F F" CCC=OC=O -1189.36889737=T
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
Properties=species:S:1:pos:R:3 CNC=NC=O -1132.49269412=T Molecule=T pbc="F F F" 354=T
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
Properties=species:S:1:pos:R:3 355=T CNC=OC=O Molecule=T pbc="F F F" -1077.78955616=T
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
Properties=species:S:1:pos:R:3 356=T COC=OC=O -1010.44963251=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 357=T -990.64292363=T OCC=OC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1502.61158415=T CCC=OCC=T Molecule=T pbc="F F F" 358=T
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
Properties=species:S:1:pos:R:3 CCC=OCO=T Molecule=T pbc="F F F" 359=T -1309.05440590=T
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
Properties=species:S:1:pos:R:3 -1393.72112101=T CCC=ONC=T Molecule=T pbc="F F F" 360=T
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
Properties=species:S:1:pos:R:3 CCC=OOC=T Molecule=T -1328.23360532=T pbc="F F F" 361=T
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
Properties=species:S:1:pos:R:3 362=T CNC=OCO=T Molecule=T pbc="F F F" -1199.32810015=T
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
Properties=species:S:1:pos:R:3 CNC=ONC=T Molecule=T 363=T pbc="F F F" -1278.06798833=T
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
Properties=species:S:1:pos:R:3 -1214.98257888=T 364=T Molecule=T pbc="F F F" CNC=OOC=T
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
Properties=species:S:1:pos:R:3 -1204.44857742=T 365=T Molecule=T COC=OCN=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 366=T -1139.80004189=T COC=OCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 367=T -1114.95882454=T OCC=OCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1371.67294831=T Molecule=T pbc="F F F" 368=T COCC=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
Properties=species:S:1:pos:R:3 CCCOC#C=T -1330.40039551=T Molecule=T pbc="F F F" 369=T
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
Properties=species:S:1:pos:R:3 370=T Molecule=T -1248.58069087=T pbc="F F F" CCCOC#N=T
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
Properties=species:S:1:pos:R:3 371=T pbc="F F F" Molecule=T CCCCC#C=T -1518.51267409=T
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
Properties=species:S:1:pos:R:3 -1437.16360155=T 372=T Molecule=T pbc="F F F" CCCCC#N=T
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
Properties=species:S:1:pos:R:3 CCCNC#N=T 373=T Molecule=T pbc="F F F" -1314.44345722=T
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
Properties=species:S:1:pos:R:3 -1331.30965673=T CCCOC#C=T Molecule=T 374=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1248.32466700=T 375=T Molecule=T pbc="F F F" CCCOC#N=T
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
Properties=species:S:1:pos:R:3 CNCCC#N=T -1307.32498981=T Molecule=T pbc="F F F" 376=T
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
Properties=species:S:1:pos:R:3 COCCC#C=T Molecule=T pbc="F F F" 377=T -1322.91483506=T
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
Properties=species:S:1:pos:R:3 378=T -1242.65198140=T Molecule=T pbc="F F F" COCCC#N=T
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
Properties=species:S:1:pos:R:3 379=T NCCOC#N=T Molecule=T pbc="F F F" -1124.06775199=T
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
Properties=species:S:1:pos:R:3 380=T NCCNC#N=T Molecule=T pbc="F F F" -1189.84894211=T
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
Properties=species:S:1:pos:R:3 381=T NCCOC#N=T Molecule=T pbc="F F F" -1124.44237514=T
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
Properties=species:S:1:pos:R:3 382=T Molecule=T pbc="F F F" OCCOC#C=T -1144.25598663=T
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
Properties=species:S:1:pos:R:3 -1059.90239874=T 383=T Molecule=T pbc="F F F" OCCOC#N=T
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
Properties=species:S:1:pos:R:3 384=T pbc="F F F" Molecule=T CCCOC=O -1305.95450913=T
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
Properties=species:S:1:pos:R:3 CCCCC=O Molecule=T 385=T pbc="F F F" -1493.37025220=T
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
Properties=species:S:1:pos:R:3 CCCOC=O pbc="F F F" Molecule=T -1310.63823980=T 386=T
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
Properties=species:S:1:pos:R:3 CCNCC=O Molecule=T pbc="F F F" -1386.49283944=T 387=T
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
Properties=species:S:1:pos:R:3 388=T -1300.69221472=T Molecule=T pbc="F F F" COCCC=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
Properties=species:S:1:pos:R:3 389=T OCCOC=O Molecule=T pbc="F F F" -1122.43748239=T
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
Properties=species:S:1:pos:R:3 CCCOCO=T 390=T Molecule=T pbc="F F F" -1423.78070710=T
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
Properties=species:S:1:pos:R:3 CCCCCC=T -1800.67607189=T 391=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 392=T -1612.63030931=T Molecule=T pbc="F F F" CCCCCO=T
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
Properties=species:S:1:pos:R:3 393=T -1610.36876519=T Molecule=T pbc="F F F" CCCCOC=T
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
Properties=species:S:1:pos:R:3 CCCOCC=T -1616.80512981=T Molecule=T pbc="F F F" 394=T
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
Properties=species:S:1:pos:R:3 CCCOCO=T -1429.72322178=T Molecule=T pbc="F F F" 395=T
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
Properties=species:S:1:pos:R:3 -1422.84258045=T COCCCO=T Molecule=T 396=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 397=T Molecule=T OCCOCO=T pbc="F F F" -1241.25451782=T
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
Properties=species:S:1:pos:R:3 -1379.26204783=T 398=T Molecule=T pbc="F F F" CC1CC1C#C=T
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
Properties=species:S:1:pos:R:3 -1297.52705696=T 399=T CC1CC1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CN1C#C=T -1253.00400511=T Molecule=T pbc="F F F" 400=T
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
Properties=species:S:1:pos:R:3 CC1CN1C#N=T -1170.23111359=T Molecule=T pbc="F F F" 401=T
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
Properties=species:S:1:pos:R:3 -1190.44884117=T CC1CO1C#C=T Molecule=T 402=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 403=T -1106.40963553=T Molecule=T pbc="F F F" CC1CO1C#N=T
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
Properties=species:S:1:pos:R:3 -1175.39112395=T NC1CC1C#N=T 404=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 405=T Molecule=T OC1CC1C#C=T -1190.71302265=T
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
Properties=species:S:1:pos:R:3 406=T OC1CC1C#N=T Molecule=T pbc="F F F" -1107.63578903=T
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
Properties=species:S:1:pos:R:3 407=T -1358.03403000=T CC1CC1C=O Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 CC1CN1C=O Molecule=T -1232.00691077=T pbc="F F F" 408=T
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 
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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
Properties=species:S:1:pos:R:3 -1168.29524687=T pbc="F F F" Molecule=T CC1CO1C=O 409=T
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
Properties=species:S:1:pos:R:3 410=T Molecule=T pbc="F F F" OC1CC1C=O -1171.99190516=T
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
Properties=species:S:1:pos:R:3 CC1COCC1=T Molecule=T 411=T pbc="F F F" -1472.58274602=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1351.00153138=T 412=T CC1COCN1=T
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
Properties=species:S:1:pos:R:3 CC1COCO1=T -1288.10751232=T Molecule=T pbc="F F F" 413=T
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
Properties=species:S:1:pos:R:3 414=T CCC1CCC1=T Molecule=T -1661.06274515=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 415=T CCC1CCO1=T Molecule=T pbc="F F F" -1475.69268295=T
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
Properties=species:S:1:pos:R:3 CCC1OCC1=T 416=T Molecule=T pbc="F F F" -1474.97230208=T
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
Properties=species:S:1:pos:R:3 -1468.34893963=T 417=T COC1CCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCC1OCC1=T 418=T Molecule=T pbc="F F F" -1287.25347193=T
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
Properties=species:S:1:pos:R:3 -1363.23294595=T pbc="F F F" Molecule=T 419=T 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
Properties=species:S:1:pos:R:3 420=T CC1CNC1=O -1257.04767613=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 421=T CC1COC1=N -1242.11483330=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1193.19984268=T CC1COC1=O 422=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1NCC1=O 423=T -1236.88203184=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC1=O Molecule=T -1172.61188451=T pbc="F F F" 424=T
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
Properties=species:S:1:pos:R:3 425=T -1255.68347055=T Molecule=T CN1CCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1118.81612524=T Molecule=T pbc="F F F" NC1COC1=N 426=T
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
Properties=species:S:1:pos:R:3 -1069.37339916=T Molecule=T pbc="F F F" 427=T 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
Properties=species:S:1:pos:R:3 -1174.65003527=T 428=T OC1CCC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 429=T -1067.49338079=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1COC1=N pbc="F F F" Molecule=T -1052.63583909=T 430=T
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
Properties=species:S:1:pos:R:3 -1002.44010165=T Molecule=T pbc="F F F" OC1COC1=O 431=T
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
Properties=species:S:1:pos:R:3 CC1CCC1C=T 432=T Molecule=T -1661.40975789=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCC1O=T -1475.61549928=T Molecule=T 433=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC1C=T 434=T Molecule=T -1474.57320605=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC1O=T 435=T Molecule=T pbc="F F F" -1287.51075081=T
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
Properties=species:S:1:pos:R:3 436=T OC1CCC1O=T Molecule=T pbc="F F F" -1291.29965299=T
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
Properties=species:S:1:pos:R:3 437=T -1078.44969612=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1246.16164186=T pbc="F F F" Molecule=T O=C1CC=CC1 438=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CC=CN1 -1141.40144605=T 439=T
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
Properties=species:S:1:pos:R:3 -1029.19208533=T 440=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 441=T Molecule=T O=C1CN=CO1 -961.98331116=T
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
Properties=species:S:1:pos:R:3 442=T Molecule=T -1126.46985824=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 443=T pbc="F F F" Molecule=T O=C1CCC=C1 -1250.91377107=T
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
Properties=species:S:1:pos:R:3 -1141.90157110=T Molecule=T pbc="F F F" O=C1NCC=C1 444=T
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
Properties=species:S:1:pos:R:3 -1257.01253560=T Molecule=T pbc="F F F" 445=T 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
Properties=species:S:1:pos:R:3 -1066.35758865=T Molecule=T 446=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1072.68413912=T 447=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1379.50489399=T 448=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1273.38739520=T 449=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 450=T Molecule=T pbc="F F F" O=C1CCCO1 -1206.60218992=T
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
Properties=species:S:1:pos:R:3 -1186.47043113=T 451=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 452=T Molecule=T -1015.18481896=T 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
Properties=species:S:1:pos:R:3 453=T Molecule=T pbc="F F F" O=C1NCCN1 -1159.15996402=T
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
Properties=species:S:1:pos:R:3 -1093.13153517=T 454=T pbc="F F F" O=C1NCCO1 Molecule=T
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
Properties=species:S:1:pos:R:3 O=C1OCCO1 pbc="F F F" Molecule=T 455=T -1025.92025096=T
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
Properties=species:S:1:pos:R:3 CC1=CCCC1 -1549.81598396=T Molecule=T pbc="F F F" 456=T
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
Properties=species:S:1:pos:R:3 CC1=CCOC1 Molecule=T -1358.37163009=T pbc="F F F" 457=T
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
Properties=species:S:1:pos:R:3 458=T CC1=NCCO1 Molecule=T pbc="F F F" -1257.08407168=T
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
Properties=species:S:1:pos:R:3 459=T -1546.02017918=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1CN=CO1 Molecule=T 460=T pbc="F F F" -1253.27446170=T
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
Properties=species:S:1:pos:R:3 -1359.95358146=T 461=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1546.10552046=T Molecule=T pbc="F F F" CC1CCC=C1 462=T
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
Properties=species:S:1:pos:R:3 -1251.82616984=T CC1COC=N1 Molecule=T pbc="F F F" 463=T
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
Properties=species:S:1:pos:R:3 464=T CC1OCC=C1 Molecule=T pbc="F F F" -1357.48244918=T
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
Properties=species:S:1:pos:R:3 465=T -1359.73144311=T OC1CCC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCC1=T -1678.47864295=T 466=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCO1=T 467=T -1491.47705613=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOC1=T -1488.60431778=T Molecule=T 468=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCO1=T 469=T Molecule=T -1303.28571136=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCO1=T -1305.81520203=T 470=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CCCC1=T 471=T Molecule=T -1492.13594107=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 472=T OC1CCOC1=T -1301.45714876=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCC1C=T 473=T Molecule=T pbc="F F F" -1659.28689335=T
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
Properties=species:S:1:pos:R:3 -1472.72268063=T CC1CCC1O=T pbc="F F F" 474=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1529.88000812=T Molecule=T pbc="F F F" CC1CCN1C=T 475=T
C      -0.08563574       1.53490542       0.62623761 
C       0.05677409       0.07161632       0.26312067 
C       0.42162443      -0.40735939      -1.10925699 
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H       2.92125943       0.20679503       1.12388389 
H       3.35121495      -0.35755898      -0.49469933 
14
Properties=species:S:1:pos:R:3 CC1COC1O=T 476=T Molecule=T pbc="F F F" -1284.91474414=T
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C       0.03109101       0.04947879       0.02711345 
C       1.33130286      -0.68399270      -0.26444963 
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C       0.74214558      -0.70220372       1.12787100 
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H      -0.79567590       1.93035376       0.70822122 
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H       2.71311508       0.43428092       0.41525900 
H       0.28656905      -1.60432106       1.53124072 
H       2.04395628      -0.48386526       2.53945011 
16
Properties=species:S:1:pos:R:3 CC12CC1CC2=T 478=T Molecule=T pbc="F F F" -1520.15800392=T
C      -0.01871590       1.55088929       0.03935730 
C       0.05145604       0.05132286       0.01375720 
C      -0.85389267      -0.82909355       0.83199110 
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C       0.64386699      -0.77551471      -1.14048359 
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H      -0.77073889       1.92689131      -0.66589744 
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14
Properties=species:S:1:pos:R:3 CC12CC1CO2=T 479=T Molecule=T -1329.23385541=T pbc="F F F"
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C       0.04739708       0.01458471       0.07611387 
C      -0.88722259      -0.85945609       0.85536610 
C       0.61240069      -0.99428300       1.05666682 
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H      -0.30281193       1.94273458       0.93093106 
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H       1.09848001      -0.86015163       2.01371833 
H       2.29825587      -1.56699473      -0.24574599 
H       0.91464384      -2.69760423      -0.38561216 
14
Properties=species:S:1:pos:R:3 -1326.57447028=T CC12CC1OC2=T Molecule=T pbc="F F F" 480=T
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 
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C       0.70044328      -0.79258954      -1.05548905 
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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 
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H       0.06195863      -1.24804377      -1.82252451 
H       1.55684553      -0.29984057      -1.53237587 
14
Properties=species:S:1:pos:R:3 CC12CCC1O2=T pbc="F F F" Molecule=T -1334.81680715=T 481=T
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 
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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
Properties=species:S:1:pos:R:3 OC12CC1CC2=T -1332.50819982=T Molecule=T 482=T pbc="F F F"
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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 
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Properties=species:S:1:pos:R:3 483=T Molecule=T OC12CC1OC2=T pbc="F F F" -1137.79012906=T
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C      -0.01458751       0.06408518       0.02777710 
C      -0.28783643      -0.78340495      -1.19682140 
C      -1.13650303      -0.93939146       0.03994915 
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H       0.56802300      -0.31707165       2.10841404 
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Properties=species:S:1:pos:R:3 -970.12210897=T C#CC#CC#C=T 484=T Molecule=T pbc="F F F"
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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 
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H      -0.02734837       2.26422268       0.00541551 
7
Properties=species:S:1:pos:R:3 -880.86014203=T 485=T Molecule=T pbc="F F F" C#CC#CC#N=T
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
Properties=species:S:1:pos:R:3 486=T N#CC#CC#N=T Molecule=T pbc="F F F" -788.05086405=T
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 
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N       3.12949214       0.00000000       0.00000000 
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Properties=species:S:1:pos:R:3 487=T -1235.30510054=T Molecule=T C#CCCC#C=T pbc="F F F"
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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 
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H       1.38061056       5.74386671       0.02014538 
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Properties=species:S:1:pos:R:3 -1152.87106413=T Molecule=T C#CCCC#N=T pbc="F F F" 488=T
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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 
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Properties=species:S:1:pos:R:3 pbc="F F F" -1069.04897676=T Molecule=T N#CCCC#N=T 489=T
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C      -0.02183412      -0.00943263       0.00213286 
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C       1.42137178       3.47458211       0.00744993 
N       1.39942421       4.62938046       0.01366290 
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Properties=species:S:1:pos:R:3 490=T Molecule=T pbc="F F F" O=CC#CC#C -935.14473117=T
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H       5.34019979       4.44550335      -0.02425232 
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Properties=species:S:1:pos:R:3 -844.42756977=T pbc="F F F" Molecule=T 491=T O=CC#CC#N
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H      -0.92804108       1.80117542       0.01872164 
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Properties=species:S:1:pos:R:3 pbc="F F F" -900.52189622=T Molecule=T O=CC#CC=O 492=T
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H      -0.79078585       1.55036721      -0.67117799 
H       4.21977911       2.93973390      -0.70686797 
11
Properties=species:S:1:pos:R:3 -1081.58975350=T N=COCC#C Molecule=T pbc="F F F" 493=T
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C      -0.27724065      -0.09261527       0.07404829 
O      -0.45611695      -0.96731439      -0.94206399 
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Properties=species:S:1:pos:R:3 494=T -996.71596027=T Molecule=T pbc="F F F" N=COCC#N
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Properties=species:S:1:pos:R:3 495=T pbc="F F F" Molecule=T O=CCCC#C -1209.39711709=T
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Properties=species:S:1:pos:R:3 496=T -1126.53260918=T Molecule=T pbc="F F F" O=CCCC#N
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Properties=species:S:1:pos:R:3 -1103.25891049=T 497=T Molecule=T pbc="F F F" O=CNCC#C
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Properties=species:S:1:pos:R:3 498=T Molecule=T pbc="F F F" O=CNCC#N -1019.58868042=T
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Properties=species:S:1:pos:R:3 -1031.56658116=T pbc="F F F" Molecule=T 499=T O=COCC#C
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Properties=species:S:1:pos:R:3 -1057.29697943=T N=COCC=O Molecule=T pbc="F F F" 501=T
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Properties=species:S:1:pos:R:3 502=T pbc="F F F" Molecule=T O=CCCC=O -1184.00180888=T
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H       0.64384458       3.37556616      -1.59658470 
H       3.66996074       2.94890572      -1.09024553 
11
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 503=T O=CCNC=O -1079.32318930=T
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
Properties=species:S:1:pos:R:3 504=T Molecule=T pbc="F F F" O=CCOC=O -1007.27004203=T
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
Properties=species:S:1:pos:R:3 CC#CC#CC=T 505=T Molecule=T pbc="F F F" -1255.89431373=T
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
Properties=species:S:1:pos:R:3 506=T CC#CCC#C=T Molecule=T -1238.75452009=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 507=T Molecule=T CC#CCC#N=T pbc="F F F" -1156.35813424=T
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
Properties=species:S:1:pos:R:3 -1216.36560975=T CC#CCC=O Molecule=T pbc="F F F" 508=T
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
Properties=species:S:1:pos:R:3 -1138.14090685=T Molecule=T CN=CNC=O pbc="F F F" 509=T
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
Properties=species:S:1:pos:R:3 -1070.79972818=T 510=T Molecule=T CN=COC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 511=T CCC#CC#C=T Molecule=T -1247.82579698=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1161.35750218=T 512=T Molecule=T CCC#CC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC#CC#C=T 513=T Molecule=T pbc="F F F" -1054.06279563=T
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
Properties=species:S:1:pos:R:3 -966.69025969=T Molecule=T 514=T pbc="F F F" OCC#CC#N=T
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
Properties=species:S:1:pos:R:3 CCC#CC=O -1215.23232765=T 515=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1021.79186616=T OCC#CC=O Molecule=T pbc="F F F" 516=T
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
Properties=species:S:1:pos:R:3 -1524.84298962=T pbc="F F F" Molecule=T CCC#CCC=T 517=T
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
Properties=species:S:1:pos:R:3 518=T -1332.17436478=T Molecule=T CCC#CCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 519=T Molecule=T pbc="F F F" OCC#CCO=T -1139.31560458=T
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
Properties=species:S:1:pos:R:3 520=T CCN=COC Molecule=T -1362.92923137=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1336.26321648=T CC#CCCO=T Molecule=T 521=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1525.42155335=T pbc="F F F" Molecule=T CCCC#CC=T 522=T
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
Properties=species:S:1:pos:R:3 COCC#CC=T -1327.99389670=T Molecule=T pbc="F F F" 523=T
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
Properties=species:S:1:pos:R:3 524=T CCOC=NC -1366.74197890=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 525=T -1518.84588162=T Molecule=T pbc="F F F" CCCCC#C=T
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
Properties=species:S:1:pos:R:3 526=T CCCCC#N=T Molecule=T pbc="F F F" -1437.42276296=T
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
Properties=species:S:1:pos:R:3 -1307.92488886=T 527=T Molecule=T pbc="F F F" CCNCC#N=T
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
Properties=species:S:1:pos:R:3 528=T CCOCC#C=T -1324.17110901=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 529=T -1240.88365972=T CCOCC#N=T
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
Properties=species:S:1:pos:R:3 -1324.95988842=T Molecule=T COCCC#C=T pbc="F F F" 530=T
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
Properties=species:S:1:pos:R:3 -1242.88353240=T Molecule=T pbc="F F F" 531=T COCCC#N=T
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
Properties=species:S:1:pos:R:3 OCCCC#C=T -1329.01422710=T Molecule=T 532=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 533=T -1247.28676634=T Molecule=T pbc="F F F" OCCCC#N=T
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
Properties=species:S:1:pos:R:3 CCCCC=O 534=T Molecule=T pbc="F F F" -1493.61435338=T
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
Properties=species:S:1:pos:R:3 -1389.18360004=T 535=T Molecule=T CCCNC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 536=T pbc="F F F" Molecule=T -1319.61225272=T 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
Properties=species:S:1:pos:R:3 537=T -1301.09131074=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1298.78897850=T Molecule=T pbc="F F F" COCCC=O 538=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1304.04625283=T 539=T 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
Properties=species:S:1:pos:R:3 OCCNC=O 540=T Molecule=T pbc="F F F" -1201.46351488=T
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
Properties=species:S:1:pos:R:3 -1181.22005941=T OCCOC=N 541=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 542=T OCCOC=O Molecule=T pbc="F F F" -1131.24018522=T
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
Properties=species:S:1:pos:R:3 CCCCCC=T 543=T Molecule=T -1801.74723055=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCO=T pbc="F F F" Molecule=T -1612.40440590=T 544=T
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
Properties=species:S:1:pos:R:3 CCCCOC=T Molecule=T -1607.91457565=T pbc="F F F" 545=T
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
Properties=species:S:1:pos:R:3 546=T Molecule=T CCCOCC=T pbc="F F F" -1611.35144501=T
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
Properties=species:S:1:pos:R:3 CCOCCO=T -1424.07814659=T Molecule=T 547=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCO=T 548=T Molecule=T -1417.97373448=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCOC=T 549=T Molecule=T pbc="F F F" -1413.01703718=T
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
Properties=species:S:1:pos:R:3 OCCCCO=T Molecule=T 550=T pbc="F F F" -1423.08981918=T
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
Properties=species:S:1:pos:R:3 551=T C#CC1CCC1=T Molecule=T pbc="F F F" -1378.63077330=T
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
Properties=species:S:1:pos:R:3 -1187.16759415=T Molecule=T pbc="F F F" C#CC1CCO1=T 552=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1186.91345282=T Molecule=T C#CC1COC1=T 553=T
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
Properties=species:S:1:pos:R:3 554=T Molecule=T -1296.94033561=T pbc="F F F" N#CC1CCC1=T
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
Properties=species:S:1:pos:R:3 555=T -1169.63372457=T Molecule=T N#CC1CCN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC1CCO1=T Molecule=T 556=T pbc="F F F" -1103.46473359=T
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
Properties=species:S:1:pos:R:3 -1103.83245414=T 557=T N#CC1COC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 O=CC1CCC1 pbc="F F F" Molecule=T 558=T -1353.32582645=T
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
Properties=species:S:1:pos:R:3 559=T Molecule=T pbc="F F F" O=CC1CCO1 -1162.81457917=T
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
Properties=species:S:1:pos:R:3 560=T -1161.35938471=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 561=T pbc="F F F" Molecule=T O=CN1CCC1 -1245.60127591=T
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
Properties=species:S:1:pos:R:3 562=T Molecule=T -1236.31413577=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCC1CCC1=T 563=T Molecule=T pbc="F F F" -1661.05019496=T
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
Properties=species:S:1:pos:R:3 564=T -1474.10257395=T CCC1CCO1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC1COC1=T Molecule=T 565=T pbc="F F F" -1470.40528816=T
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
Properties=species:S:1:pos:R:3 -1469.55124777=T COC1CCC1=T pbc="F F F" 566=T Molecule=T
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
Properties=species:S:1:pos:R:3 COC1COC1=T -1277.41098591=T Molecule=T pbc="F F F" 567=T
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
Properties=species:S:1:pos:R:3 568=T OCC1CCC1=T Molecule=T pbc="F F F" -1471.78455397=T
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
Properties=species:S:1:pos:R:3 OCC1CCO1=T 569=T -1286.05241881=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1COC1=T 570=T Molecule=T pbc="F F F" -1281.18796540=T
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
Properties=species:S:1:pos:R:3 571=T Molecule=T -1375.71912936=T pbc="F F F" C#CCC1CC1=T
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
Properties=species:S:1:pos:R:3 572=T -1187.08288038=T Molecule=T pbc="F F F" C#CCC1CO1=T
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
Properties=species:S:1:pos:R:3 573=T -1245.57743055=T C#CCN1CC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1294.22070957=T N#CCC1CC1=T Molecule=T pbc="F F F" 574=T
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
Properties=species:S:1:pos:R:3 -1167.92752632=T N#CCC1CN1=T Molecule=T pbc="F F F" 575=T
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
Properties=species:S:1:pos:R:3 -1104.52585210=T Molecule=T 576=T pbc="F F F" N#CCC1CO1=T
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
Properties=species:S:1:pos:R:3 577=T N#CCN1CC1=T Molecule=T pbc="F F F" -1162.03270237=T
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
Properties=species:S:1:pos:R:3 N=COC1CC1 578=T Molecule=T pbc="F F F" -1225.68789042=T
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
Properties=species:S:1:pos:R:3 -1350.89987485=T 579=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CCC1CN1 580=T -1225.42057138=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1162.31947420=T O=CCC1CO1 581=T
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
Properties=species:S:1:pos:R:3 582=T pbc="F F F" Molecule=T O=CCN1CC1 -1220.98533446=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 583=T O=CNC1CC1 -1245.43122084=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 584=T Molecule=T O=COC1CC1 -1175.64777532=T
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
Properties=species:S:1:pos:R:3 CC#CC1CC1=T 585=T Molecule=T pbc="F F F" -1383.69100966=T
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
Properties=species:S:1:pos:R:3 586=T CC#CC1CN1=T -1258.20354857=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 587=T -1193.03982776=T Molecule=T pbc="F F F" CC#CC1CO1=T
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
Properties=species:S:1:pos:R:3 CCCC1CC1=T pbc="F F F" Molecule=T -1659.27183313=T 588=T
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
Properties=species:S:1:pos:R:3 CCCC1CO1=T -1471.76196363=T Molecule=T pbc="F F F" 589=T
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
Properties=species:S:1:pos:R:3 590=T Molecule=T -1530.52446035=T pbc="F F F" CCCN1CC1=T
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 
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H       1.83513731      -1.78809037      -3.28872200 
H       2.12049090      -3.37501587      -2.41782997 
16
Properties=species:S:1:pos:R:3 591=T CCOC1CC1=T -1468.30438646=T Molecule=T pbc="F F F"
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C      -0.13367233      -0.03843904      -0.27659706 
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C       1.87004677      -2.39269709      -2.25209772 
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H      -0.87682555       1.86795606       0.41499852 
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H       2.39781081      -1.63910704      -2.82518132 
H       2.40380241      -3.32779188      -2.12597511 
16
Properties=species:S:1:pos:R:3 COCC1CC1=T 592=T Molecule=T pbc="F F F" -1465.23900270=T
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O      -0.16162448      -0.06605931      -0.17995079 
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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 
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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
Properties=species:S:1:pos:R:3 -1339.91469408=T 593=T COCC1CN1=T Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 COCC1CO1=T -1276.24695585=T Molecule=T 594=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCC1CC1=T 595=T Molecule=T pbc="F F F" -1469.95159882=T
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
Properties=species:S:1:pos:R:3 OCCC1CO1=T -1282.27418430=T Molecule=T pbc="F F F" 596=T
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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
Properties=species:S:1:pos:R:3 -1343.74877694=T OCCN1CC1=T Molecule=T pbc="F F F" 597=T
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
Properties=species:S:1:pos:R:3 598=T Molecule=T pbc="F F F" CC1CC1C#C=T -1379.33483892=T
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
Properties=species:S:1:pos:R:3 599=T -1297.62432093=T CC1CC1C#N=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1253.83231761=T Molecule=T 600=T pbc="F F F" CC1NC1C#C=T
C      -0.09284050       1.52339418      -0.09269984 
C      -0.01358135       0.02533046       0.05065495 
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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 
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H       0.29874144      -1.59076722       1.51476941 
H       2.39116830       1.24630837       3.88932160 
12
Properties=species:S:1:pos:R:3 -1170.95463200=T 601=T CC1NC1C#N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OC1C#C=T -1190.99665693=T Molecule=T pbc="F F F" 602=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1106.71209509=T 603=T CC1OC1C#N=T
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C      -0.03106116       0.03402980       0.08220652 
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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
Properties=species:S:1:pos:R:3 -1247.96259404=T 604=T Molecule=T CN1CC1C#C=T pbc="F F F"
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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 
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H       0.30258749      -1.38771287       1.60456441 
H       2.07296046       1.77095354       3.82989192 
12
Properties=species:S:1:pos:R:3 605=T CN1CC1C#N=T Molecule=T -1164.91924593=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC1C#C=T 606=T Molecule=T pbc="F F F" -1191.10647109=T
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 
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H      -0.67784211      -0.17992956       2.13421476 
H      -1.40937071      -1.61560966      -0.53528069 
H      -4.27017161       1.51698280       0.12742769 
11
Properties=species:S:1:pos:R:3 -1108.64043169=T 607=T Molecule=T pbc="F F F" OC1CC1C#N=T
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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 
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H      -0.27828602       1.84584526      -0.47432828 
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H      -0.68356324      -0.24189087       2.16496783 
H      -1.45667422      -1.54385130      -0.56101287 
14
Properties=species:S:1:pos:R:3 -1355.05775259=T CC1CC1C=O Molecule=T 608=T pbc="F F F"
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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 
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H       1.89030547       0.99953603       1.95730764 
13
Properties=species:S:1:pos:R:3 -1237.83647374=T 609=T CC1CN1C=O Molecule=T pbc="F F F"
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C      -0.01319077      -0.04720893      -0.09316165 
C       0.72524275      -0.85361086      -1.12702619 
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C       2.15156621      -0.89558131       0.92749347 
O       3.22982779      -1.20138199       0.47853222 
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H       2.01192888      -0.49973694       1.95199773 
13
Properties=species:S:1:pos:R:3 -1230.20219354=T 610=T Molecule=T pbc="F F F" CC1NC1C=O
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C       0.97353102      -0.67110887       1.03984602 
C       1.85884072       0.09101471       1.96257598 
O       2.03041648      -0.20576079       3.11880023 
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H       2.36609959       0.96329690       1.49701189 
12
Properties=species:S:1:pos:R:3 611=T -1165.40054569=T Molecule=T pbc="F F F" CC1OC1C=O
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C       0.00251816       0.05872859       0.11948239 
O       1.13552831      -0.75736654      -0.12501330 
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C       1.44526117      -0.14401315       2.28199462 
O       2.35598624       0.62461770       2.10531126 
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H       1.13047088      -0.44714453       3.30641098 
13
Properties=species:S:1:pos:R:3 612=T Molecule=T CN1CC1C=O pbc="F F F" -1223.35292768=T
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
Properties=species:S:1:pos:R:3 -1166.52755270=T 613=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1CC1CO=T -1469.97293414=T Molecule=T pbc="F F F" 614=T
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
Properties=species:S:1:pos:R:3 -1349.31164838=T Molecule=T CC1NC1CO=T pbc="F F F" 615=T
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
Properties=species:S:1:pos:R:3 616=T CC1OC1CO=T Molecule=T pbc="F F F" -1286.44963230=T
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
Properties=species:S:1:pos:R:3 CCC1CC1C=T -1659.80584368=T Molecule=T 617=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1472.18553253=T 618=T Molecule=T pbc="F F F" CCC1CC1O=T
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
Properties=species:S:1:pos:R:3 CCC1CN1C=T -1529.54742811=T 619=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1475.49062490=T 620=T CCC1OC1C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1531.64707479=T 621=T CCN1CC1C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 622=T Molecule=T CN1CC1CO=T pbc="F F F" -1338.81780753=T
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
Properties=species:S:1:pos:R:3 623=T -1466.74063286=T Molecule=T pbc="F F F" COC1CC1C=T
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
Properties=species:S:1:pos:R:3 COC1CC1O=T -1277.83392729=T Molecule=T pbc="F F F" 624=T
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
Properties=species:S:1:pos:R:3 -1282.47373231=T OCC1CC1O=T Molecule=T pbc="F F F" 625=T
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
Properties=species:S:1:pos:R:3 CC=OC1CC1=T pbc="F F F" Molecule=T 626=T -1362.66818743=T
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
Properties=species:S:1:pos:R:3 627=T CC=OC1CN1=T Molecule=T pbc="F F F" -1237.74234732=T
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
Properties=species:S:1:pos:R:3 CC=OC1CO1=T -1170.04160573=T 628=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 629=T Molecule=T CC=ON1CC1=T pbc="F F F" -1241.29091337=T
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
Properties=species:S:1:pos:R:3 630=T -1257.06273636=T Molecule=T NC=OC1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 631=T pbc="F F F" Molecule=T -1132.51214691=T NC=OC1CN1=T
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
Properties=species:S:1:pos:R:3 -1066.75229211=T 632=T Molecule=T pbc="F F F" NC=OC1CO1=T
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
Properties=species:S:1:pos:R:3 NC=ON1CC1=T 633=T Molecule=T -1133.15910918=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 634=T -1660.19929212=T Molecule=T pbc="F F F" CCCC1CC1=T
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
Properties=species:S:1:pos:R:3 CCCC1CO1=T -1471.61700895=T Molecule=T 635=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1533.00626030=T pbc="F F F" Molecule=T CCCN1CC1=T 636=T
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
Properties=species:S:1:pos:R:3 CCOC1CC1=T -1473.71038053=T Molecule=T pbc="F F F" 637=T
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
Properties=species:S:1:pos:R:3 638=T -1349.86762177=T CCOC1CN1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 639=T Molecule=T -1288.08868704=T pbc="F F F" CCOC1CO1=T
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
Properties=species:S:1:pos:R:3 C1CC11CCC1=T 640=T Molecule=T pbc="F F F" -1518.67959161=T
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
Properties=species:S:1:pos:R:3 641=T -1330.37968770=T Molecule=T C1CC11CCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CC11COC1=T 642=T Molecule=T pbc="F F F" -1327.58852558=T
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
Properties=species:S:1:pos:R:3 643=T Molecule=T pbc="F F F" -1203.56818164=T C1NC11COC1=T
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
Properties=species:S:1:pos:R:3 C1OC11CCC1=T pbc="F F F" Molecule=T 644=T -1333.74690351=T
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
Properties=species:S:1:pos:R:3 C1OC11COC1=T 645=T Molecule=T pbc="F F F" -1140.86116040=T
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
Properties=species:S:1:pos:R:3 -1383.67406690=T C1C2CC1C=C2 Molecule=T pbc="F F F" 646=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T C1C2OC1C=C2 647=T -1191.43591356=T
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
Properties=species:S:1:pos:R:3 C1C2CC1CC2=T 648=T Molecule=T pbc="F F F" -1531.06976608=T
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
Properties=species:S:1:pos:R:3 649=T C1C2CC1OC2=T Molecule=T -1339.13156226=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C2CCC1O2=T -1341.68678082=T Molecule=T pbc="F F F" 650=T
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
Properties=species:S:1:pos:R:3 CC1C2CC1C2=T Molecule=T pbc="F F F" -1503.38342080=T 651=T
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
Properties=species:S:1:pos:R:3 652=T pbc="F F F" Molecule=T CC1C2CC1O2=T -1308.80465714=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 653=T OC1C2CC1C2=T -1318.67789112=T
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
Properties=species:S:1:pos:R:3 OC1C2CC1O2=T 654=T Molecule=T -1123.73517197=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1356.68237460=T 655=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 656=T C1CCC=CC1 Molecule=T pbc="F F F" -1549.05167742=T
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
Properties=species:S:1:pos:R:3 657=T C1COC=NC1 Molecule=T pbc="F F F" -1249.83445479=T
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
Properties=species:S:1:pos:R:3 C1CCCCC1=T Molecule=T pbc="F F F" 658=T -1682.58820246=T
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
Properties=species:S:1:pos:R:3 C1CCOCC1=T -1491.25366276=T Molecule=T pbc="F F F" 659=T
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
Properties=species:S:1:pos:R:3 C1COCCO1=T Molecule=T -1298.43569067=T pbc="F F F" 660=T
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
Properties=species:S:1:pos:R:3 -1303.52102741=T C1COCOC1=T Molecule=T pbc="F F F" 661=T
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
Properties=species:S:1:pos:R:3 C1CC2CCC12=T pbc="F F F" Molecule=T 662=T -1517.85065160=T
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
Properties=species:S:1:pos:R:3 -1330.37404011=T 663=T C1CC2OCC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 664=T Molecule=T pbc="F F F" C1OC2COC12=T -1140.71306816=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 665=T Molecule=T CC1C2CCC12=T -1516.72176207=T
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
Properties=species:S:1:pos:R:3 666=T Molecule=T pbc="F F F" CC1C2COC12=T -1324.58777530=T
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
Properties=species:S:1:pos:R:3 667=T Molecule=T pbc="F F F" OC1C2CCC12=T -1330.60370858=T
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
Properties=species:S:1:pos:R:3 OC1C2COC12=T Molecule=T -1137.60689629=T pbc="F F F" 668=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C1C2CC=CC12 Molecule=T -1404.43521768=T 669=T
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
Properties=species:S:1:pos:R:3 670=T -1106.79492634=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1C=CC2NC12 -1278.51603009=T Molecule=T 671=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C=CC2OC12 -1216.38192499=T Molecule=T pbc="F F F" 672=T
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
Properties=species:S:1:pos:R:3 C1C2CCCC12=T -1538.26918222=T Molecule=T pbc="F F F" 673=T
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
Properties=species:S:1:pos:R:3 674=T C1C2CCOC12=T -1345.60243991=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C2COCC12=T 675=T Molecule=T pbc="F F F" -1348.50090615=T
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
Properties=species:S:1:pos:R:3 C1C2OCOC12=T 676=T -1154.35198647=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 677=T Molecule=T -1353.75065036=T C1CC2OC2C1=T
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
Properties=species:S:1:pos:R:3 678=T -1222.44868654=T Molecule=T pbc="F F F" C1OCC2NC12=T
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
Properties=species:S:1:pos:R:3 C1OCC2OC12=T -1160.15331151=T Molecule=T 679=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1091.20194355=T Molecule=T 680=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 681=T -1219.79808654=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1098.41265486=T Molecule=T pbc="F F F" O=C1CC2CN12 682=T
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
Properties=species:S:1:pos:R:3 -1090.03979601=T pbc="F F F" Molecule=T O=C1CC2NC12 683=T
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
Properties=species:S:1:pos:R:3 684=T pbc="F F F" Molecule=T -1025.97735432=T 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
Properties=species:S:1:pos:R:3 685=T pbc="F F F" Molecule=T O=C1CN2CC12 -1091.35693839=T
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
Properties=species:S:1:pos:R:3 -1106.05572019=T 686=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1041.62493044=T 687=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1CC2CC12=T -1517.61282552=T Molecule=T 688=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1330.45749887=T CC1CC2OC12=T 689=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC12=T 690=T -1327.39839021=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2CC12=T 691=T Molecule=T pbc="F F F" -1331.83174461=T
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
Properties=species:S:1:pos:R:3 692=T OC1CC2NC12=T Molecule=T pbc="F F F" -1208.32658594=T
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
Properties=species:S:1:pos:R:3 OC1CC2OC12=T 693=T Molecule=T pbc="F F F" -1145.09559429=T
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
Properties=species:S:1:pos:R:3 -1204.44857742=T Molecule=T pbc="F F F" 694=T OC1CN2CC12=T
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
Properties=species:S:1:pos:R:3 -1356.92835831=T Molecule=T pbc="F F F" C1C2C3CC2C13=T 695=T
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
Properties=species:S:1:pos:R:3 696=T C1C2C3CN2C13=T -1226.46851220=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C1C2C3OC2C13=T Molecule=T 697=T pbc="F F F" -1162.57738059=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 698=T Molecule=T -1098.54568686=T N1C2C3NC2C13=T
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
Properties=species:S:1:pos:R:3 -1032.09180659=T 699=T Molecule=T pbc="F F F" N1C2C3OC2C13=T
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
Properties=species:S:1:pos:R:3 700=T pbc="F F F" Molecule=T -965.08007039=T O1C2C3OC2C13=T
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
Properties=species:S:1:pos:R:3 C1CC1C1CC1=T pbc="F F F" Molecule=T 701=T -1516.51970402=T
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
Properties=species:S:1:pos:R:3 C1CC1C1CO1=T pbc="F F F" Molecule=T -1329.26648590=T 702=T
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
Properties=species:S:1:pos:R:3 -1385.81387419=T Molecule=T C1CC1N1CC1=T pbc="F F F" 703=T
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
Properties=species:S:1:pos:R:3 704=T -1269.20755462=T C1NC1C1CN1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 705=T -1203.95347245=T Molecule=T pbc="F F F" C1NC1C1CO1=T
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
Properties=species:S:1:pos:R:3 C1OC1C1CO1=T 706=T Molecule=T pbc="F F F" -1140.56372091=T
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
Properties=species:S:1:pos:R:3 -1357.72843289=T 707=T Molecule=T C1C2C1C1CC21=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1233.02347611=T 708=T Molecule=T C1C2C1C1NC21=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1171.86954081=T pbc="F F F" Molecule=T 709=T C1C2C1C1OC21=T
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
Properties=species:S:1:pos:R:3 -1231.88517393=T C1C2C1N1CC21=T Molecule=T pbc="F F F" 710=T
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
Properties=species:S:1:pos:R:3 N1C2C1C1NC21=T Molecule=T pbc="F F F" 711=T -1101.57655760=T
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
Properties=species:S:1:pos:R:3 -1040.26699995=T Molecule=T 712=T pbc="F F F" N1C2C1C1OC21=T
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
Properties=species:S:1:pos:R:3 713=T O1C2C1C1OC21=T Molecule=T pbc="F F F" -977.92016915=T
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
Properties=species:S:1:pos:R:3 714=T Molecule=T -1246.43272595=T pbc="F F F" C1C2C3C1CN23=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 715=T Molecule=T C1C2C3CC1C23=T -1372.45482511=T
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
Properties=species:S:1:pos:R:3 716=T C1C2C3CC1N23=T Molecule=T pbc="F F F" -1253.71497334=T
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
Properties=species:S:1:pos:R:3 717=T -1239.52384670=T Molecule=T pbc="F F F" C1C2C3CN1C23=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T C1C2C3OC1C23=T -1178.50545344=T 718=T
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
Properties=species:S:1:pos:R:3 C12C3C1C1C2C31=T pbc="F F F" Molecule=T -1202.76245948=T 719=T
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
Properties=species:S:1:pos:R:3 -1079.68839981=T C12C3C1N1C2C31=T Molecule=T pbc="F F F" 720=T
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
Properties=species:S:1:pos:R:3 -1060.14210736=T C1=CN=NC=C1 Molecule=T pbc="F F F" 721=T
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
Properties=species:S:1:pos:R:3 722=T C1=CN=NN=C1 Molecule=T pbc="F F F" -923.50380301=T
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
Properties=species:S:1:pos:R:3 C1=NN=CN=N1 Molecule=T 723=T pbc="F F F" -796.73245756=T
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
Properties=species:S:1:pos:R:3 -803.63317919=T 724=T Molecule=T C1=NN=NC=N1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -784.20423101=T 725=T Molecule=T C1=NN=NN=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 726=T -1196.09705390=T CC1=CC=NN1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 727=T CC1=CC=NO1 Molecule=T pbc="F F F" -1114.96258959=T
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
Properties=species:S:1:pos:R:3 CC1=CN=NN1 pbc="F F F" Molecule=T -1068.84629121=T 728=T
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
Properties=species:S:1:pos:R:3 -991.08657283=T CC1=CN=NO1 Molecule=T pbc="F F F" 729=T
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
Properties=species:S:1:pos:R:3 730=T CC1=CNN=C1 pbc="F F F" -1194.35634263=T Molecule=T
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
Properties=species:S:1:pos:R:3 731=T CC1=CNN=N1 Molecule=T pbc="F F F" -1068.86574400=T
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
Properties=species:S:1:pos:R:3 CC1=CON=C1 732=T Molecule=T -1111.51128751=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -989.15635370=T 733=T CC1=CON=N1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1086.52888053=T CC1=NC=NN1 734=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 735=T CC1=NC=NO1 pbc="F F F" -1005.97360747=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NNC=C1 -1196.35433278=T Molecule=T pbc="F F F" 736=T
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
Properties=species:S:1:pos:R:3 CC1=NNC=N1 pbc="F F F" Molecule=T -1086.40588868=T 737=T
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
Properties=species:S:1:pos:R:3 -1072.68351161=T 738=T CC1=NNN=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 739=T CC1=NNN=N1 Molecule=T pbc="F F F" -948.17559281=T
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
Properties=species:S:1:pos:R:3 740=T CC1=NOC=C1 Molecule=T -1113.94351422=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 741=T -1004.95955217=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1=NON=C1 742=T -979.09235683=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NON=N1 743=T Molecule=T -857.09949598=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 744=T CN1C=CC=N1 Molecule=T pbc="F F F" -1191.36751503=T
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
Properties=species:S:1:pos:R:3 -1064.53843870=T CN1C=CN=N1 Molecule=T 745=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CN1C=NC=N1 Molecule=T -1080.47341416=T 746=T
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
Properties=species:S:1:pos:R:3 -1072.59252274=T Molecule=T CN1C=NN=C1 pbc="F F F" 747=T
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
Properties=species:S:1:pos:R:3 748=T CN1C=NN=N1 Molecule=T -940.11335115=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 749=T Molecule=T pbc="F F F" CN1N=CC=N1 -1068.95924291=T
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 
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H       1.02167030       1.80766944       0.00159251 
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H      -0.51043812       1.78169553       0.91259797 
H       0.04680325      -2.79514786      -1.41306370 
H       0.06298223      -2.81029690       1.38616092 
10
Properties=species:S:1:pos:R:3 -943.76796630=T 750=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -806.69856294=T 751=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=CC=NN1 Molecule=T 756=T pbc="F F F" -1074.29746596=T
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 
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H      -2.17918774      -0.52020984      -0.02863369 
H      -1.13020211      -3.06157463      -0.07794694 
H       2.01125957      -0.53071689       0.12017018 
10
Properties=species:S:1:pos:R:3 NC1=CC=NO1 757=T Molecule=T pbc="F F F" -996.21646273=T
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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 
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H      -2.19133836      -0.61886838       0.03916181 
H      -0.97361927      -3.09453499      -0.06104697 
10
Properties=species:S:1:pos:R:3 -946.59175891=T 758=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=CN=NO1 759=T Molecule=T pbc="F F F" -872.97548555=T
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
Properties=species:S:1:pos:R:3 NC1=CNN=C1 760=T Molecule=T pbc="F F F" -1071.18250896=T
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
Properties=species:S:1:pos:R:3 NC1=CNN=N1 761=T Molecule=T -948.28477945=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 762=T NC1=CON=C1 -988.13665081=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 763=T Molecule=T -867.38876875=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=NC=NN1 -967.82605183=T Molecule=T pbc="F F F" 764=T
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
Properties=species:S:1:pos:R:3 NC1=NC=NO1 -890.39452090=T Molecule=T pbc="F F F" 765=T
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
Properties=species:S:1:pos:R:3 NC1=NNC=C1 766=T Molecule=T pbc="F F F" -1076.67447183=T
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
Properties=species:S:1:pos:R:3 -968.56525798=T Molecule=T 767=T pbc="F F F" 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 
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H      -1.19028339      -2.82687806      -0.04234437 
H       1.39298763      -2.86057819      -0.04225546 
10
Properties=species:S:1:pos:R:3 NC1=NNN=C1 768=T Molecule=T -952.52235090=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=NNN=N1 769=T Molecule=T pbc="F F F" -829.91515828=T
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
Properties=species:S:1:pos:R:3 -994.85602221=T NC1=NOC=C1 Molecule=T 770=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 NC1=NOC=N1 771=T Molecule=T pbc="F F F" -887.68870007=T
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
Properties=species:S:1:pos:R:3 -859.41814347=T NC1=NON=C1 Molecule=T pbc="F F F" 772=T
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
Properties=species:S:1:pos:R:3 -738.74430752=T Molecule=T pbc="F F F" 773=T 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
Properties=species:S:1:pos:R:3 774=T -911.61814616=T Molecule=T pbc="F F F" O=C1NC=NN1
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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
Properties=species:S:1:pos:R:3 775=T Molecule=T pbc="F F F" O=C1NC=NO1 -831.36972523=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 776=T Molecule=T -771.92073315=T O=C1NN=NN1
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 777=T Molecule=T -693.12876169=T O=C1NN=NO1
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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
Properties=species:S:1:pos:R:3 -760.37518643=T pbc="F F F" Molecule=T 778=T O=C1OC=NO1
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C      -0.00707037       1.16961870       0.00920733 
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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
Properties=species:S:1:pos:R:3 -611.68054265=T 779=T pbc="F F F" O=C1ON=NO1 Molecule=T
O       0.00249579      -0.03481534       0.00288557 
C      -0.01351252       1.14600533       0.00937429 
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10
Properties=species:S:1:pos:R:3 OC1=CC=NN1 780=T Molecule=T -1008.76225955=T pbc="F F F"
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C       0.07321188       0.00206518      -0.01584679 
C       0.08339862      -0.77889829      -1.15384718 
C       0.01342748      -2.09993623      -0.65043827 
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N       0.00237805      -0.83463999       1.04196038 
H       0.16582263       1.78984227      -0.63127795 
H       0.13319069      -0.44793268      -2.17815526 
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H      -0.02260304      -0.58005653       2.01442876 
10
Properties=species:S:1:pos:R:3 OC1=CNN=C1 Molecule=T 781=T pbc="F F F" -1004.87923095=T
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C       0.06984954       0.03982115      -0.04558932 
C      -0.01028654      -0.80342516      -1.13529318 
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C       0.09642022      -0.81279575       1.08010262 
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H       0.15563887      -0.54559807       2.12572680 
9
Properties=species:S:1:pos:R:3 OC1=CNN=N1 -883.53960746=T Molecule=T pbc="F F F" 782=T
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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 
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H      -0.09875081      -0.64925895      -2.23970719 
H      -0.08332286      -2.95486140      -1.06103750 
9
Properties=species:S:1:pos:R:3 OC1=NC=NN1 Molecule=T pbc="F F F" -903.37769181=T 783=T
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
Properties=species:S:1:pos:R:3 784=T OC1=NNC=C1 -1012.42314979=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NNC=N1 785=T Molecule=T pbc="F F F" -902.53557411=T
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
Properties=species:S:1:pos:R:3 OC1=NNN=C1 786=T Molecule=T -887.09946868=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NNN=N1 787=T Molecule=T -762.78858785=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NOC=C1 788=T -929.52914893=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NOC=N1 pbc="F F F" Molecule=T 789=T -819.83735620=T
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
Properties=species:S:1:pos:R:3 OC1=NON=N1 Molecule=T -669.49801011=T pbc="F F F" 790=T
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
Properties=species:S:1:pos:R:3 CC#CCC=NO pbc="F F F" Molecule=T -1354.45095093=T 791=T
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
Properties=species:S:1:pos:R:3 CCCC#C=NO -1346.51421117=T Molecule=T 792=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1264.16551604=T 793=T Molecule=T CCCC#N=NO pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1321.99678870=T CCCC=O=NO 794=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 795=T Molecule=T -1441.44823620=T CCCCO=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
Properties=species:S:1:pos:R:3 796=T CCCCC=NO -1630.56139239=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 797=T -1435.95376329=T Molecule=T pbc="F F F" COCCC=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
Properties=species:S:1:pos:R:3 -1462.21315204=T CC=NOCC=NO Molecule=T pbc="F F F" 798=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1227.63379728=T 799=T CC=NOCN=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
Properties=species:S:1:pos:R:3 CCCCC=NO 800=T Molecule=T pbc="F F F" -1630.52374182=T
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
Properties=species:S:1:pos:R:3 801=T -1443.82022200=T Molecule=T pbc="F F F" CCOCC=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
Properties=species:S:1:pos:R:3 802=T Molecule=T pbc="F F F" CC1CCC1=NO -1490.06766986=T
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
Properties=species:S:1:pos:R:3 803=T pbc="F F F" Molecule=T CN1CCC1=NO -1358.56176546=T
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
Properties=species:S:1:pos:R:3 ON=C1CCOC1 Molecule=T pbc="F F F" -1302.86904507=T 804=T
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
Properties=species:S:1:pos:R:3 ON=CC#CC#C Molecule=T pbc="F F F" 805=T -1060.56253871=T
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
Properties=species:S:1:pos:R:3 -1346.20986907=T CCC=NOC#C=T Molecule=T 806=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 807=T Molecule=T OCC=NOC#C=T pbc="F F F" -1154.48878354=T
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
Properties=species:S:1:pos:R:3 -1629.63832596=T CCCCC=NO 808=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 809=T Molecule=T pbc="F F F" CCCCO=NO -1442.32486693=T
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 
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O      -2.03979834       1.67878933      -0.33286007 
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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
Properties=species:S:1:pos:R:3 810=T -1489.99425126=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 811=T Molecule=T pbc="F F F" -1363.67408511=T 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
Properties=species:S:1:pos:R:3 812=T -1299.67941444=T Molecule=T CC1OCC1=NO pbc="F F F"
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
Properties=species:S:1:pos:R:3 ON=C1CCC1O 813=T Molecule=T -1302.02818238=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 814=T -1375.26857757=T Molecule=T pbc="F F F" ON=C1CC=CC1
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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
Properties=species:S:1:pos:R:3 ON=C1CCC=C1 Molecule=T 815=T pbc="F F F" -1378.28752562=T
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
Properties=species:S:1:pos:R:3 -1257.63690752=T Molecule=T pbc="F F F" 816=T 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
Properties=species:S:1:pos:R:3 ON=C1CCCC1 Molecule=T -1508.36208092=T pbc="F F F" 817=T
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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
Properties=species:S:1:pos:R:3 818=T ON=C1CCOC1 -1315.81895798=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 819=T CC=NOC1CC1=T Molecule=T -1488.60180774=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1364.81113226=T Molecule=T 820=T pbc="F F F" CC=NOC1CN1=T
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
Properties=species:S:1:pos:R:3 -1300.69535227=T 821=T Molecule=T pbc="F F F" CC=NOC1CO1=T
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
Properties=species:S:1:pos:R:3 -1345.41544209=T Molecule=T pbc="F F F" ON=C1CC2CC12 822=T
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 
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H      -2.93036575       0.24860916      -0.96418623 
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H      -0.86032396      -2.86663445       0.62854640 
13
Properties=species:S:1:pos:R:3 ON=C1CC2NC12 -1216.71011245=T Molecule=T pbc="F F F" 823=T
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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 
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C      -1.42910085      -2.11737608       0.09193630 
H       0.76615747       1.62948852       0.03998567 
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H      -0.87496559      -2.89599295       0.59831550 
12
Properties=species:S:1:pos:R:3 824=T Molecule=T -1153.64227326=T pbc="F F F" 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 
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C      -1.44174283      -2.11211311       0.08980798 
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H      -2.83683396       0.35214608       0.83407921 
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13
Properties=species:S:1:pos:R:3 825=T ON=C1CN2CC12 Molecule=T pbc="F F F" -1217.43363086=T
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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 
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H      -0.91787978      -2.85733339       0.60127289 
7
Properties=species:S:1:pos:R:3 pbc="F F F" 826=T Molecule=T FCFFC#C=T -731.09245706=T
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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
Properties=species:S:1:pos:R:3 FCFFC#N=T -641.69432056=T 827=T Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -705.62059269=T Molecule=T 828=T pbc="F F F" FCFFC=O
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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
Properties=species:S:1:pos:R:3 829=T Molecule=T pbc="F F F" -900.35058613=T NCCFFF=T
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
Properties=species:S:1:pos:R:3 830=T -832.77534644=T Molecule=T pbc="F F F" OCCFFF=T
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
Properties=species:S:1:pos:R:3 -1026.52517009=T 831=T Molecule=T pbc="F F F" CCCFFF=T
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
Properties=species:S:1:pos:R:3 832=T CC1=CCC=CN1 Molecule=T -1602.31154360=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 833=T -1532.39945864=T CC1=CCC=CO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCN=CN1 Molecule=T pbc="F F F" 834=T -1479.40063640=T
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
Properties=species:S:1:pos:R:3 -1409.78850096=T CC1=CCN=CO1 Molecule=T pbc="F F F" 835=T
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
Properties=species:S:1:pos:R:3 836=T CC1=CCO=CN1 Molecule=T pbc="F F F" -1413.73553552=T
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
Properties=species:S:1:pos:R:3 CC1=CCO=CO1 Molecule=T 837=T pbc="F F F" -1343.12879758=T
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
Properties=species:S:1:pos:R:3 -1480.16368791=T 838=T CC1=CNCN=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1415.05267790=T 839=T Molecule=T pbc="F F F" CC1=CNCO=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
Properties=species:S:1:pos:R:3 CC1=CNCO=N1 Molecule=T -1310.45563455=T pbc="F F F" 840=T
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
Properties=species:S:1:pos:R:3 -1411.49720925=T CC1=COCN=C1 Molecule=T pbc="F F F" 841=T
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
Properties=species:S:1:pos:R:3 -1305.94697901=T CC1=COCN=N1 842=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 843=T CC1=COCO=N1 Molecule=T pbc="F F F" -1238.06551469=T
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
Properties=species:S:1:pos:R:3 CC1=NCC=CN1 844=T Molecule=T -1493.03014207=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 CC1=NCC=CO1 845=T Molecule=T pbc="F F F" -1423.63386989=T
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 
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H       0.37425384       1.86900294       0.91031354 
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H      -0.97941055      -4.19662990       0.01093123 
H      -2.34533166      -3.21367862       0.57274766 
H       1.46619834      -2.75679768       0.46393171 
13
Properties=species:S:1:pos:R:3 846=T CC1=NCN=CO1 -1303.19221245=T pbc="F F F" Molecule=T
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C      -0.05738153      -0.03753444       0.02352437 
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N      -1.51724252      -3.15884850      -0.03243431 
C       0.71072184      -2.04883180       0.23702470 
O       1.08349252      -0.71769318       0.24655821 
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H       1.48761452      -2.77225997       0.40436485 
13
Properties=species:S:1:pos:R:3 847=T -1308.89941107=T CC1=NCO=CN1 pbc="F F F" Molecule=T
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 
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C       0.06793983      -2.13057473       0.73360828 
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H       0.84976025       1.88783600       0.48919958 
H      -0.02729254       1.80792955      -1.04911958 
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H       0.11238832      -2.76181778      -2.37219881 
H       0.08323385      -2.93669628       1.44452114 
H       0.01018980      -0.44785303       2.05191014 
12
Properties=species:S:1:pos:R:3 -1238.42947019=T CC1=NCO=CO1 Molecule=T pbc="F F F" 848=T
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 
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H      -2.21525439      -2.85196106      -0.56921458 
H       1.50589407      -2.76936187       0.45401770 
14
Properties=species:S:1:pos:R:3 -1357.28039113=T NC1=CCN=CN1 Molecule=T pbc="F F F" 849=T
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 
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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 
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H       1.45486346      -2.92338941       0.01470029 
H       2.04332019      -0.45039857       0.15124228 
13
Properties=species:S:1:pos:R:3 -1289.06132671=T 850=T Molecule=T pbc="F F F" NC1=CCN=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
Properties=species:S:1:pos:R:3 NC1=CCO=CN1 pbc="F F F" Molecule=T 851=T -1291.57010957=T
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
Properties=species:S:1:pos:R:3 NC1=CCO=CO1 pbc="F F F" Molecule=T -1222.51143749=T 852=T
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
Properties=species:S:1:pos:R:3 NC1=CNCO=C1 Molecule=T pbc="F F F" -1292.16059598=T 853=T
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
Properties=species:S:1:pos:R:3 854=T -1189.69896735=T Molecule=T pbc="F F F" NC1=CNCO=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
Properties=species:S:1:pos:R:3 NC1=COCO=N1 Molecule=T 855=T pbc="F F F" -1117.98530270=T
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
Properties=species:S:1:pos:R:3 -1185.59003535=T 856=T Molecule=T pbc="F F F" NC1=NCN=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
Properties=species:S:1:pos:R:3 NC1=NCO=CN1 857=T Molecule=T -1189.33814941=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=NCO=CO1 858=T Molecule=T pbc="F F F" -1120.96095261=T
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
Properties=species:S:1:pos:R:3 OC1=CCO=CN1 -1226.22692105=T Molecule=T 859=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NCO=CN1 860=T Molecule=T -1125.65472344=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 861=T CC1=CC=CCN1 Molecule=T pbc="F F F" -1603.59040790=T
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
Properties=species:S:1:pos:R:3 CC1=CC=CCO1 862=T Molecule=T -1534.87749354=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC=CNN1 863=T -1481.32709047=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC=CNO1 -1413.53661502=T Molecule=T 864=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 865=T CC1=CC=CON1 pbc="F F F" -1416.09999120=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1424.53622851=T CC1=CN=CCO1 Molecule=T pbc="F F F" 866=T
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
Properties=species:S:1:pos:R:3 -1306.45024161=T CC1=CN=CNO1 pbc="F F F" 867=T Molecule=T
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
Properties=species:S:1:pos:R:3 868=T -1310.02139800=T Molecule=T pbc="F F F" CC1=CN=CON1
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
Properties=species:S:1:pos:R:3 869=T -1240.70732956=T CC1=CN=COO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NC=CNO1 -1302.71216770=T Molecule=T pbc="F F F" 870=T
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
Properties=species:S:1:pos:R:3 CC1=NC=CON1 -1304.22823058=T Molecule=T pbc="F F F" 871=T
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
Properties=species:S:1:pos:R:3 NC1=CC=CNN1 872=T Molecule=T pbc="F F F" -1358.86359752=T
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
Properties=species:S:1:pos:R:3 -1291.52492889=T Molecule=T 873=T pbc="F F F" NC1=CC=CNO1
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 
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H       0.41540860       1.72883930      -0.81089177 
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H       1.44690600      -3.92453827      -0.20925718 
H       2.54355781      -2.70089604      -0.45580301 
13
Properties=species:S:1:pos:R:3 NC1=CC=CON1 874=T Molecule=T -1293.48024839=T pbc="F F F"
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C      -0.01276965       0.00900314       0.00325201 
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C       0.73519414      -2.10969504      -0.06110947 
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H      -0.19470058       1.88772290      -0.72997416 
H      -0.29249908       1.80372088       0.89826774 
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H       1.29449943      -3.91714886      -0.12074562 
H       2.05706310      -0.46749269       0.10303820 
12
Properties=species:S:1:pos:R:3 -1225.94203175=T NC1=CC=COO1 875=T Molecule=T pbc="F F F"
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C      -0.11160161      -0.03120865      -0.02188001 
C      -1.18636610      -0.85529612      -0.03018372 
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C       0.64600802      -2.10484718      -0.04898719 
O       1.60600712      -3.04576486      -0.06258345 
O       1.05260116      -0.81814886      -0.03386215 
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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
Properties=species:S:1:pos:R:3 876=T -1184.26787290=T Molecule=T pbc="F F F" NC1=CN=CNO1
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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
Properties=species:S:1:pos:R:3 877=T Molecule=T pbc="F F F" -1187.12053094=T NC1=CN=CON1
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
Properties=species:S:1:pos:R:3 -1118.80796762=T Molecule=T pbc="F F F" 878=T NC1=CN=COO1
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
Properties=species:S:1:pos:R:3 -1227.45370206=T OC1=CC=CON1 Molecule=T pbc="F F F" 879=T
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
Properties=species:S:1:pos:R:3 OC1=CN=CON1 880=T Molecule=T pbc="F F F" -1120.65786553=T
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
Properties=species:S:1:pos:R:3 882=T CC1=CNC=ON1 -1320.91182483=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 883=T -1252.55470833=T CC1=CNC=OO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=COC=ON1 -1251.33545744=T Molecule=T 886=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1182.28619799=T 887=T CC1=COC=OO1 pbc="F F F" Molecule=T
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 
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H      -0.89735329       1.95875167      -0.17138493 
H       0.38057957       1.81030846       1.05321180 
H      -2.11023395      -0.67290929      -0.52488431 
12
Properties=species:S:1:pos:R:3 NC1=CNC=ON1 889=T Molecule=T -1197.78254433=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 890=T NC1=CNC=OO1 Molecule=T pbc="F F F" -1130.29641098=T
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
Properties=species:S:1:pos:R:3 -1128.46659337=T 892=T Molecule=T pbc="F F F" NC1=COC=ON1
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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
Properties=species:S:1:pos:R:3 -1060.28517952=T 893=T Molecule=T pbc="F F F" NC1=COC=OO1
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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
Properties=species:S:1:pos:R:3 OC1=CNC=ON1 -1131.21445733=T Molecule=T 895=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CNC=OO1 -1064.19644604=T Molecule=T pbc="F F F" 896=T
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
Properties=species:S:1:pos:R:3 OC1=COC=OO1 899=T Molecule=T pbc="F F F" -993.12346856=T
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
Properties=species:S:1:pos:R:3 -1596.09606231=T 900=T CN1C=CCC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 901=T Molecule=T CN1C=CCN=C1 pbc="F F F" -1473.35646519=T
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 
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H       0.31887238      -3.11007242       2.44474253 
H       0.02635386      -0.38204795       2.11269729 
14
Properties=species:S:1:pos:R:3 902=T -1407.71709221=T CN1C=CCO=C1 Molecule=T pbc="F F F"
C      -0.04868727       1.45018031      -0.00482424 
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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 
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H       0.21864539      -3.95670706       1.07488636 
H       0.05043244      -0.34140696       2.12811099 
15
Properties=species:S:1:pos:R:3 903=T CN1C=NCC=C1 Molecule=T pbc="F F F" -1485.63619799=T
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C       0.09923272      -0.81275056      -1.05459088 
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C       0.07166789      -2.08251348       0.67138912 
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C      -0.00787648      -0.79341356       1.13596558 
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H       1.00704844      -3.92338951       1.26131553 
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H      -0.75024171      -4.00115365       1.17591698 
H      -0.07400474      -0.38400381       2.13113294 
14
Properties=species:S:1:pos:R:3 pbc="F F F" -1365.49888264=T Molecule=T CN1C=NCN=C1 904=T
C      -0.01656358       1.45283570      -0.00153180 
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C      -0.05866545      -0.82800969      -1.03967707 
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C       0.09607921      -2.08661783       0.68065631 
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C       0.11353468      -0.79411776       1.15337269 
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H      -0.86775905       1.84048177       0.56813178 
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H      -0.23129839      -3.28847268       2.27949399 
H       0.19552695      -0.37525465       2.14193656 
13
Properties=species:S:1:pos:R:3 CN1C=NCO=C1 Molecule=T pbc="F F F" -1301.88448271=T 905=T
C      -0.05942411       1.45611008      -0.01666611 
N      -0.00067119       0.01144958       0.02975821 
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C       0.08957534      -0.77006100       1.17363240 
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H      -0.12565312       1.77473339      -1.05876235 
H      -0.93767689       1.82927180       0.51979197 
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H       0.19442175      -3.91966775       0.81203609 
H       0.12412610      -0.34788501       2.16222119 
12
Properties=species:S:1:pos:R:3 -1299.92979072=T Molecule=T pbc="F F F" O=C1C=CNC=C1 909=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1184.89224482=T Molecule=T 910=T O=C1C=CNC=N1
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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
Properties=species:S:1:pos:R:3 911=T -1225.06100846=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1C=COC=N1 -1111.44414400=T 912=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -996.33631704=T O=C1N=COC=N1 913=T
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
Properties=species:S:1:pos:R:3 915=T -1284.07388145=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1164.13172155=T 916=T Molecule=T pbc="F F F" N=C1OC=CC=N1
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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
Properties=species:S:1:pos:R:3 917=T Molecule=T -1160.46079115=T pbc="F F F" N=C1OC=CN=C1
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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
Properties=species:S:1:pos:R:3 -1170.40556122=T Molecule=T 918=T pbc="F F F" N=C1OC=NC=C1
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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
Properties=species:S:1:pos:R:3 -1052.28192375=T 919=T Molecule=T pbc="F F F" N=C1OC=NC=N1
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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
Properties=species:S:1:pos:R:3 920=T Molecule=T pbc="F F F" O=C1NC=CC=C1 -1309.87330576=T
O      -0.04890088      -0.08138294       0.00399055 
C       0.01709337       1.13648778       0.00911069 
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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 
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H      -0.13794221       5.08756304       0.03059293 
H       2.07769700       3.89181782      -0.00494098 
H       2.15586115       1.41794613      -0.01814521 
11
Properties=species:S:1:pos:R:3 921=T Molecule=T pbc="F F F" O=C1NC=CC=N1 -1191.09015584=T
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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
Properties=species:S:1:pos:R:3 922=T -1185.52602938=T Molecule=T pbc="F F F" O=C1NC=CN=C1
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 923=T Molecule=T -1194.47243188=T O=C1NC=NC=C1
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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
Properties=species:S:1:pos:R:3 -1077.53227728=T 924=T Molecule=T pbc="F F F" O=C1NC=NC=N1
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1234.86772644=T Molecule=T 925=T O=C1OC=CC=C1
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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
Properties=species:S:1:pos:R:3 -1115.57880389=T pbc="F F F" Molecule=T O=C1OC=CC=N1 926=T
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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
Properties=species:S:1:pos:R:3 -1109.45682151=T Molecule=T pbc="F F F" O=C1OC=CN=C1 927=T
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
Properties=species:S:1:pos:R:3 928=T -1120.52546104=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 929=T -1002.93144156=T Molecule=T pbc="F F F" O=C1OC=NC=N1
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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
Properties=species:S:1:pos:R:3 CC1=CC=CC=C1 930=T Molecule=T pbc="F F F" -1604.65529147=T
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 
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H       0.05399456      -2.64351721       2.13342332 
H      -0.00076540      -0.17462496       2.14337760 
14
Properties=species:S:1:pos:R:3 CC1=CC=NC=C1 931=T -1485.18188114=T Molecule=T pbc="F F F"
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 
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C       0.04225054      -2.10930947       1.12619670 
C       0.01112753      -0.71980920       1.18659717 
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H       0.00009120      -0.21891033       2.14974780 
14
Properties=species:S:1:pos:R:3 932=T CC1=CN=CC=C1 pbc="F F F" -1484.72379923=T Molecule=T
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 
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H       0.17661583      -0.20295492       2.15218142 
13
Properties=species:S:1:pos:R:3 933=T CC1=CN=CC=N1 Molecule=T -1364.08949637=T pbc="F F F"
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C       0.28813141      -0.71257599      -1.17365242 
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C       0.08076725      -2.67555420      -0.06873653 
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H      -0.42201047      -2.50459273       2.02684312 
13
Properties=species:S:1:pos:R:3 CC1=CN=CN=C1 -1366.29079959=T Molecule=T pbc="F F F" 934=T
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C      -0.00436553       0.01900118       0.00216954 
C      -0.00329301      -0.72630257      -1.17731347 
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C       0.04844164      -2.66239605      -0.01269507 
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C       0.01073203      -0.73904865       1.17336899 
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H       0.07421870      -3.74939200      -0.01875928 
H      -0.00452734      -0.24785221       2.14568844 
14
Properties=species:S:1:pos:R:3 CC1=NC=CC=C1 -1486.21162418=T Molecule=T pbc="F F F" 935=T
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
Properties=species:S:1:pos:R:3 -1368.86107838=T CC1=NC=CC=N1 Molecule=T 936=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 937=T CC1=NC=CN=C1 -1364.08949637=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NC=NC=C1 938=T Molecule=T -1368.54293108=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1252.83897012=T 939=T CC1=NC=NC=N1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1486.71425926=T NC1=CC=CC=C1 Molecule=T pbc="F F F" 940=T
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
Properties=species:S:1:pos:R:3 NC1=CN=CC=C1 -1366.42508662=T Molecule=T pbc="F F F" 941=T
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
Properties=species:S:1:pos:R:3 NC1=CN=CC=N1 942=T Molecule=T pbc="F F F" -1250.33897240=T
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
Properties=species:S:1:pos:R:3 -1247.83018954=T Molecule=T 943=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=NC=CC=C1 944=T Molecule=T -1372.60479987=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=NC=CC=N1 945=T Molecule=T pbc="F F F" -1258.94714729=T
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
Properties=species:S:1:pos:R:3 946=T -1250.34210995=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=NC=NC=C1 947=T Molecule=T pbc="F F F" -1257.14619512=T
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
Properties=species:S:1:pos:R:3 NC1=NC=NC=N1 Molecule=T pbc="F F F" 948=T -1145.47900258=T
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
Properties=species:S:1:pos:R:3 -1421.34973542=T OC1=CC=CC=C1 Molecule=T pbc="F F F" 949=T
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
Properties=species:S:1:pos:R:3 OC1=CC=NC=C1 950=T Molecule=T pbc="F F F" -1302.83829710=T
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
Properties=species:S:1:pos:R:3 951=T OC1=CN=CC=C1 Molecule=T pbc="F F F" -1300.14126141=T
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
Properties=species:S:1:pos:R:3 OC1=CN=CC=N1 952=T Molecule=T -1186.47921627=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CN=CN=C1 953=T Molecule=T pbc="F F F" -1181.09393000=T
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
Properties=species:S:1:pos:R:3 OC1=NC=CC=C1 -1309.84318531=T Molecule=T 954=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NC=CC=N1 955=T -1192.81392436=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NC=CN=C1 Molecule=T -1186.47921627=T pbc="F F F" 956=T
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
Properties=species:S:1:pos:R:3 OC1=NC=NC=C1 Molecule=T pbc="F F F" 957=T -1193.06681067=T
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
Properties=species:S:1:pos:R:3 OC1=NC=NC=N1 958=T Molecule=T -1077.75316061=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 959=T -1601.67901406=T CC1=CCC=CN1 pbc="F F F" Molecule=T
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 
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H       0.19186451      -2.89549962       1.42923010 
H       0.05306061      -0.46185829       2.02750124 
15
Properties=species:S:1:pos:R:3 -1531.78951944=T 960=T CC1=CCC=CO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1491.05474226=T CC1=CCN=CN1 Molecule=T 961=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCN=CO1 pbc="F F F" Molecule=T -1421.96281217=T 962=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=CN1 -1478.85972324=T Molecule=T pbc="F F F" 963=T
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
Properties=species:S:1:pos:R:3 964=T -1408.99909405=T CC1=CNC=CO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 965=T CC1=CNN=CO1 Molecule=T pbc="F F F" -1301.13084384=T
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
Properties=species:S:1:pos:R:3 -1480.06328640=T 966=T CC1=CNNC=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNOC=C1 -1410.34635688=T 967=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 968=T CC1=CNOC=N1 pbc="F F F" -1300.23287779=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1413.83405451=T CC1=COC=CN1 969=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=COC=CO1 -1342.95121240=T Molecule=T pbc="F F F" 970=T
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
Properties=species:S:1:pos:R:3 CC1=CON=CN1 -1307.37895562=T Molecule=T pbc="F F F" 971=T
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
Properties=species:S:1:pos:R:3 -1236.83685115=T CC1=CON=CO1 Molecule=T 972=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 973=T CC1=CONC=C1 Molecule=T pbc="F F F" -1414.27770371=T
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
Properties=species:S:1:pos:R:3 CC1=CONC=N1 -1302.57788068=T 974=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CNC=CO1 975=T Molecule=T pbc="F F F" -1289.07826947=T
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
Properties=species:S:1:pos:R:3 976=T Molecule=T -1179.26536741=T pbc="F F F" NC1=CNN=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
Properties=species:S:1:pos:R:3 977=T NC1=COC=CN1 -1291.68368878=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=COC=CO1 -1220.45822650=T Molecule=T pbc="F F F" 978=T
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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 
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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
Properties=species:S:1:pos:R:3 NC1=CON=CN1 pbc="F F F" Molecule=T -1184.87279203=T 979=T
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
Properties=species:S:1:pos:R:3 NC1=CON=CO1 980=T -1113.50174755=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CONC=C1 981=T Molecule=T pbc="F F F" -1293.44887292=T
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
Properties=species:S:1:pos:R:3 982=T -1183.36865183=T Molecule=T pbc="F F F" NC1=CONC=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
Properties=species:S:1:pos:R:3 983=T -1221.17986239=T Molecule=T pbc="F F F" NC1=COOC=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
Properties=species:S:1:pos:R:3 OC1=COC=CN1 -1225.15199733=T Molecule=T pbc="F F F" 984=T
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
Properties=species:S:1:pos:R:3 OC1=CON=CN1 Molecule=T -1116.91916412=T pbc="F F F" 985=T
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
Properties=species:S:1:pos:R:3 986=T CC1=CNC=C1C -1601.06593731=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=C1N Molecule=T 987=T pbc="F F F" -1478.26860932=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=C1O 988=T Molecule=T -1412.49683183=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=COC=C1C -1529.83294491=T 989=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=COC=C1N -1407.32678132=T Molecule=T 990=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 991=T Molecule=T pbc="F F F" -1355.76558327=T 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
Properties=species:S:1:pos:R:3 NC1=CNC=C1O Molecule=T -1290.94197259=T pbc="F F F" 992=T
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
Properties=species:S:1:pos:R:3 -1285.23540148=T NC1=COC=C1N Molecule=T pbc="F F F" 993=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=C1O 994=T Molecule=T pbc="F F F" -1223.63028687=T
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
Properties=species:S:1:pos:R:3 995=T CN1C=CC=C1C Molecule=T pbc="F F F" -1596.99214584=T
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
Properties=species:S:1:pos:R:3 996=T Molecule=T CN1C=CC=C1N pbc="F F F" -1475.36637802=T
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
Properties=species:S:1:pos:R:3 997=T CN1C=CC=C1O Molecule=T pbc="F F F" -1409.98930399=T
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
Properties=species:S:1:pos:R:3 CN1C=CN=C1C Molecule=T 998=T pbc="F F F" -1486.00831111=T
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
Properties=species:S:1:pos:R:3 999=T CN1C=CN=C1O Molecule=T -1303.93016358=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1C=NC=C1C Molecule=T pbc="F F F" -1485.06704691=T 1000=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CN1C=NC=C1O Molecule=T -1296.99869399=T 1001=T
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
Properties=species:S:1:pos:R:3 -1315.01323582=T CN1C=CNC1=O Molecule=T 1002=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1244.96498131=T 1004=T Molecule=T CN1C=COC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CC=CN1 1005=T Molecule=T -1320.27302019=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CC=CO1 1006=T Molecule=T pbc="F F F" -1246.55760034=T
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
Properties=species:S:1:pos:R:3 1007=T C#CC1=CN=CN1 -1206.56202931=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CN=CO1 Molecule=T -1133.69186471=T pbc="F F F" 1008=T
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
Properties=species:S:1:pos:R:3 C#CC1=NC=CN1 pbc="F F F" Molecule=T -1205.13381776=T 1009=T
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
Properties=species:S:1:pos:R:3 C#CC1=NC=CO1 1010=T -1131.85451699=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 1011=T -1236.66867862=T 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
Properties=species:S:1:pos:R:3 -1161.18054451=T pbc="F F F" Molecule=T N#CC1=CC=CO1 1012=T
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
Properties=species:S:1:pos:R:3 -1121.74722197=T Molecule=T N#CC1=CN=CN1 pbc="F F F" 1013=T
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
Properties=species:S:1:pos:R:3 1014=T -1046.92613043=T Molecule=T N#CC1=CN=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 1015=T -1119.70781620=T N#CC1=NC=CN1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 1016=T -1044.29623825=T Molecule=T N#CC1=NC=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CNC=C1 -1319.28030021=T Molecule=T 1017=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CNC=N1 1018=T Molecule=T pbc="F F F" -1205.05726161=T
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
Properties=species:S:1:pos:R:3 C#CC1=COC=C1 -1245.69163727=T Molecule=T 1019=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=COC=N1 -1132.39041008=T Molecule=T 1020=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1021=T -1237.33572118=T N#CC1=CNC=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1121.68321601=T Molecule=T N#CC1=CNC=N1 pbc="F F F" 1022=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T N#CC1=COC=C1 1023=T -1162.01513211=T
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
Properties=species:S:1:pos:R:3 1024=T -1047.17274166=T Molecule=T N#CC1=COC=N1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 1025=T pbc="F F F" Molecule=T O=CC1=CC=CN1 -1296.83240398=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1026=T Molecule=T -1222.48696462=T 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
Properties=species:S:1:pos:R:3 -1181.49302603=T 1027=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1108.45719893=T Molecule=T 1028=T 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
Properties=species:S:1:pos:R:3 1029=T Molecule=T pbc="F F F" O=CC1=NC=CN1 -1178.92274724=T
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
Properties=species:S:1:pos:R:3 1030=T -1105.74071044=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1296.22685734=T 1031=T Molecule=T pbc="F F F" O=CC1=CNC=C1
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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 
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H       3.24494043       4.61069149      -0.00274742 
H       0.56912041       4.10469108       0.02358735 
11
Properties=species:S:1:pos:R:3 1032=T -1180.13446803=T Molecule=T pbc="F F F" O=CC1=CNC=N1
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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
Properties=species:S:1:pos:R:3 1033=T -1220.84100728=T pbc="F F F" O=CC1=COC=C1 Molecule=T
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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
Properties=species:S:1:pos:R:3 O=CC1=COC=N1 pbc="F F F" Molecule=T -1106.39645783=T 1034=T
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
Properties=species:S:1:pos:R:3 -1298.87306477=T Molecule=T pbc="F F F" O=CN1C=CC=C1 1035=T
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
Properties=species:S:1:pos:R:3 1036=T pbc="F F F" Molecule=T O=CN1C=CN=C1 -1182.94508294=T
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
Properties=species:S:1:pos:R:3 -1286.61090224=T Molecule=T 1037=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1216.28779857=T 1038=T Molecule=T CN=C1OC=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1598.96252557=T CCC1=CC=CN1 1039=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1528.68523010=T 1040=T Molecule=T CCC1=CC=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 1041=T Molecule=T -1416.80782189=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 1042=T CCC1=NC=CN1 Molecule=T -1487.77726030=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1043=T -1417.87458798=T CCC1=NC=CO1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1472.02551761=T CNC1=CC=CN1 Molecule=T pbc="F F F" 1044=T
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 
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H      -0.15033449       0.60685638      -1.41406416 
H      -2.97295039       0.54477696      -1.24256751 
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H      -2.78895036      -3.17110611       1.00063402 
H      -0.47744516      -2.17795613       0.73027961 
14
Properties=species:S:1:pos:R:3 -1402.97563066=T Molecule=T pbc="F F F" 1045=T 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 
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H      -0.51711884      -2.81511877       0.30347265 
H      -3.22012856      -3.28693582       0.27180379 
H      -4.33921236      -0.82013264      -0.21135317 
13
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 1046=T -1290.71544167=T CNC1=CN=CO1
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C       0.70530659      -0.73118164       0.94490440 
C       0.56241777      -2.04598060       1.27225053 
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C       1.78949372      -1.16077285       2.76058989 
O       1.48956700      -0.14481408       1.89333370 
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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
Properties=species:S:1:pos:R:3 1047=T Molecule=T pbc="F F F" -1296.57324257=T CNC1=NC=CO1
C       0.02179084       1.41015837      -0.05103415 
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C      -1.25244510      -0.64905154       0.06050438 
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C      -2.57858772      -2.34874055      -0.02142176 
O      -1.23716764      -2.00163582      -0.00344290 
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H      -4.36496895      -1.08443544       0.03487684 
H      -2.79694594      -3.40007233      -0.07546439 
14
Properties=species:S:1:pos:R:3 -1402.46985803=T 1048=T Molecule=T pbc="F F F" COC1=CC=CN1
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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 
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H      -2.55630231       0.95126817       0.02554031 
13
Properties=species:S:1:pos:R:3 1049=T -1334.80927704=T Molecule=T pbc="F F F" COC1=CC=CO1
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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 
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H      -4.33188792      -0.55769498       0.03670141 
13
Properties=species:S:1:pos:R:3 1050=T pbc="F F F" Molecule=T -1292.42603249=T COC1=CN=CN1
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C       0.69409953      -0.09892011      -1.40916101 
C       1.38495470      -1.19711415      -0.96336526 
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C       1.42860404      -1.28923826      -3.11020106 
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H       1.60125485      -1.57569571      -4.13644033 
H       0.29835162       0.51301363      -3.39783497 
12
Properties=species:S:1:pos:R:3 1051=T -1221.61723649=T Molecule=T pbc="F F F" COC1=CN=CO1
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C       0.86440086      -1.91863430      -1.18568945 
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C       1.55552478      -0.95496576      -2.94791972 
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H       2.00553500      -0.65519546      -3.88052363 
13
Properties=species:S:1:pos:R:3 -1298.56684015=T 1052=T Molecule=T pbc="F F F" COC1=NC=CN1
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H      -0.60802283      -2.60479636      -0.00211742 
12
Properties=species:S:1:pos:R:3 pbc="F F F" 1053=T Molecule=T COC1=NC=CO1 -1227.89735126=T
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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
Properties=species:S:1:pos:R:3 1054=T Molecule=T -1293.81282841=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1409.87823482=T Molecule=T 1055=T 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
Properties=species:S:1:pos:R:3 -1338.15453002=T pbc="F F F" Molecule=T OCC1=CC=CO1 1056=T
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
Properties=species:S:1:pos:R:3 -1294.08140246=T Molecule=T pbc="F F F" OCC1=CN=CN1 1057=T
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
Properties=species:S:1:pos:R:3 1058=T pbc="F F F" Molecule=T -1225.64898483=T 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
Properties=species:S:1:pos:R:3 -1298.71116733=T 1059=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 1060=T -1227.97641745=T pbc="F F F" OCC1=NC=CO1 Molecule=T
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
Properties=species:S:1:pos:R:3 1061=T -1597.73260701=T CCC1=CNC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1=CNC=N1 1062=T Molecule=T -1487.00918871=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1525.91163824=T 1063=T Molecule=T CCC1=COC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1415.62433903=T CCC1=COC=N1 Molecule=T 1064=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1065=T -1471.26623115=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CNC1=CNC=N1 Molecule=T pbc="F F F" -1362.91228861=T 1066=T
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
Properties=species:S:1:pos:R:3 CNC1=COC=C1 Molecule=T pbc="F F F" 1067=T -1399.96609525=T
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
Properties=species:S:1:pos:R:3 1068=T -1292.05831194=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 1069=T Molecule=T pbc="F F F" COC1=CNC=C1 -1403.67091115=T
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
Properties=species:S:1:pos:R:3 COC1=CNC=N1 pbc="F F F" Molecule=T -1295.27116042=T 1070=T
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
Properties=species:S:1:pos:R:3 -1331.71063528=T Molecule=T pbc="F F F" COC1=COC=C1 1071=T
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
Properties=species:S:1:pos:R:3 1072=T pbc="F F F" Molecule=T -1223.01407257=T 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
Properties=species:S:1:pos:R:3 -1409.08569036=T pbc="F F F" Molecule=T 1073=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 1074=T Molecule=T -1296.80667609=T 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
Properties=species:S:1:pos:R:3 1075=T -1336.47594219=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 1076=T pbc="F F F" Molecule=T -1225.29318696=T 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
Properties=species:S:1:pos:R:3 1077=T -1595.02804120=T Molecule=T CCN1C=CC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1482.51496589=T pbc="F F F" Molecule=T CCN1C=CN=C1 1078=T
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
Properties=species:S:1:pos:R:3 -1444.08942356=T C1CC2=CC=CN12 Molecule=T pbc="F F F" 1079=T
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
Properties=species:S:1:pos:R:3 C1CC2=CN=CN12 -1329.71578268=T Molecule=T pbc="F F F" 1080=T
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
Properties=species:S:1:pos:R:3 C1CC2=NC=CN12 pbc="F F F" Molecule=T -1330.61186620=T 1081=T
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
Properties=species:S:1:pos:R:3 -1806.95744168=T CC#CCCCC=T Molecule=T 1082=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1619.72681390=T 1083=T Molecule=T pbc="F F F" CC#CCCCO=T
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
Properties=species:S:1:pos:R:3 CCCCCC#C=T -1801.08520806=T 1084=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1085=T -1719.78759130=T Molecule=T CCCCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1086=T CCCOCC#C=T pbc="F F F" -1615.92724406=T Molecule=T
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
Properties=species:S:1:pos:R:3 1087=T CCCOCC#N=T Molecule=T -1534.44074695=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCC=O -1774.15689422=T Molecule=T pbc="F F F" 1088=T
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
Properties=species:S:1:pos:R:3 -1672.21296090=T CCCCNC=O Molecule=T pbc="F F F" 1089=T
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
Properties=species:S:1:pos:R:3 CCCCOC=O 1090=T pbc="F F F" -1603.70586964=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOCC=O pbc="F F F" Molecule=T 1091=T -1591.25796431=T
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
Properties=species:S:1:pos:R:3 -1892.40728860=T CCCCCCO=T Molecule=T pbc="F F F" 1092=T
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
Properties=species:S:1:pos:R:3 -1709.59495499=T Molecule=T pbc="F F F" CCCOCCO=T 1093=T
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
Properties=species:S:1:pos:R:3 1094=T pbc="F F F" Molecule=T -2081.91452073=T CCCCCCC=T
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
Properties=species:S:1:pos:R:3 1095=T CCCCCCO=T Molecule=T pbc="F F F" -1898.97041014=T
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
Properties=species:S:1:pos:R:3 1096=T -1894.52638808=T Molecule=T CCOCCCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCCC=T 1097=T Molecule=T pbc="F F F" -1890.58123604=T
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
Properties=species:S:1:pos:R:3 1098=T pbc="F F F" Molecule=T -1706.04011385=T COCCCCO=T
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
Properties=species:S:1:pos:R:3 -1781.63178702=T CC=OCCCC=T Molecule=T 1099=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1598.61237528=T pbc="F F F" Molecule=T CC=OCCCO=T 1100=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCCCN=O -1676.76303206=T 1101=T
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
Properties=species:S:1:pos:R:3 CCCOCN=O Molecule=T 1103=T pbc="F F F" -1487.96990571=T
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
Properties=species:S:1:pos:R:3 1104=T Molecule=T pbc="F F F" CCCCCCC=T -2079.88013503=T
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
Properties=species:S:1:pos:R:3 -1897.66330791=T CCCCCCO=T 1105=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1106=T -1896.41205403=T Molecule=T CCOCCCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1107=T -1713.37067947=T pbc="F F F" CCOCCCO=T Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC=NNCC=O Molecule=T -1437.73212513=T 1108=T
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
Properties=species:S:1:pos:R:3 CC=NNCN=O -1327.17311431=T Molecule=T pbc="F F F" 1109=T
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
Properties=species:S:1:pos:R:3 1110=T CC=NOCC=O Molecule=T -1368.53351843=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1111=T Molecule=T pbc="F F F" CC=NOCN=O -1262.87347404=T
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
Properties=species:S:1:pos:R:3 CC=OCCC=O 1112=T Molecule=T -1481.58311433=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OCCN=O 1113=T Molecule=T pbc="F F F" -1378.82843878=T
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
Properties=species:S:1:pos:R:3 CC=ONCC=O Molecule=T 1114=T pbc="F F F" -1381.15273386=T
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
Properties=species:S:1:pos:R:3 -1270.89492758=T Molecule=T CC=ONCN=O pbc="F F F" 1116=T
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
Properties=species:S:1:pos:R:3 1118=T NC=OCCN=O Molecule=T pbc="F F F" -1274.75160078=T
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
Properties=species:S:1:pos:R:3 1119=T NC=ONCN=O Molecule=T pbc="F F F" -1160.74693547=T
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
Properties=species:S:1:pos:R:3 1120=T CCCCCC=O Molecule=T pbc="F F F" -1783.13780974=T
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
Properties=species:S:1:pos:R:3 1121=T -1677.91325692=T Molecule=T CCCCCN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 1122=T -1677.68233344=T Molecule=T CCCNCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCNCN=O 1123=T Molecule=T -1566.60248976=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1614.69167792=T 1124=T Molecule=T CCCOCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1505.23771128=T Molecule=T 1125=T pbc="F F F" CCCOCN=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
Properties=species:S:1:pos:R:3 -1596.37655905=T CCOCCC=O Molecule=T pbc="F F F" 1127=T
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
Properties=species:S:1:pos:R:3 1128=T CCOCCN=O Molecule=T pbc="F F F" -1496.13631394=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1130=T Molecule=T CCCCCCC=T -2081.97287911=T
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
Properties=species:S:1:pos:R:3 -1896.97869508=T 1131=T Molecule=T CCCCCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1132=T -1896.03868590=T Molecule=T CCCOCCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1133=T -1712.15393861=T Molecule=T pbc="F F F" CCOCCCO=T
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 
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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
Properties=species:S:1:pos:R:3 -1530.35628781=T CC1CCC=NO1=T Molecule=T pbc="F F F" 1134=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CCC=OC1=T Molecule=T -1645.26017419=T 1135=T
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
Properties=species:S:1:pos:R:3 CC1CCC=ON1=T Molecule=T 1136=T pbc="F F F" -1542.10765764=T
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
Properties=species:S:1:pos:R:3 1137=T Molecule=T pbc="F F F" CC1CCC=OO1=T -1481.52538346=T
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
Properties=species:S:1:pos:R:3 -1460.14425332=T 1138=T Molecule=T pbc="F F F" CC1OCC=OC1=T
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
Properties=species:S:1:pos:R:3 1139=T -1758.99250039=T Molecule=T CC1CCCOC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1140=T Molecule=T pbc="F F F" CC1OCCOC1=T -1574.49593137=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1141=T Molecule=T CC1CCCCC1=T -1945.42493613=T
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
Properties=species:S:1:pos:R:3 1142=T -1763.75717979=T CC1CCCCO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1143=T CC1CCCOC1=T Molecule=T pbc="F F F" -1761.58223197=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1630.80423855=T Molecule=T CN1CCCOC1=T 1144=T
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
Properties=species:S:1:pos:R:3 CC1CCC1CC=T Molecule=T -1942.59675095=T pbc="F F F" 1145=T
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
Properties=species:S:1:pos:R:3 -1758.10833955=T 1146=T Molecule=T pbc="F F F" CC1CCC1CO=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1762.36222624=T Molecule=T 1147=T CC1COC1CC=T
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
Properties=species:S:1:pos:R:3 1148=T -1573.65255865=T Molecule=T CC1OCC1CO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCCC1C2=T 1149=T Molecule=T -1793.43900518=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1603.16370146=T pbc="F F F" Molecule=T 1150=T CC12CCCC1O2=T
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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 
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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
Properties=species:S:1:pos:R:3 1151=T -1608.33751704=T Molecule=T pbc="F F F" CC12CCOC1C2=T
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
Properties=species:S:1:pos:R:3 OC12CCOC1C2=T -1421.26439413=T Molecule=T pbc="F F F" 1152=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCC#CC#C=T Molecule=T -1513.95695535=T 1153=T
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
Properties=species:S:1:pos:R:3 1154=T Molecule=T pbc="F F F" -1431.43004753=T CCCC#CC#N=T
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
Properties=species:S:1:pos:R:3 1155=T -1346.73509450=T Molecule=T pbc="F F F" CCCC#NC#N=T
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
Properties=species:S:1:pos:R:3 -1307.74918621=T CCNC#CC#N=T 1156=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCNC#NC#N=T 1157=T Molecule=T -1222.29808427=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCOC#CC#C=T Molecule=T 1158=T -1326.45900854=T
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
Properties=species:S:1:pos:R:3 1159=T -1242.74234277=T CCOC#CC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1156.51940418=T 1160=T Molecule=T pbc="F F F" CCOC#NC#N=T
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
Properties=species:S:1:pos:R:3 -1492.11460575=T CCCC=OC#C=T Molecule=T 1161=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCC=OC#N=T 1162=T -1408.80017355=T
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
Properties=species:S:1:pos:R:3 CCOC=OC#C=T -1304.10461121=T Molecule=T pbc="F F F" 1163=T
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
Properties=species:S:1:pos:R:3 1164=T CCOC=OC#N=T Molecule=T -1218.97667665=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC=OC=O 1165=T Molecule=T pbc="F F F" -1466.88056747=T
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
Properties=species:S:1:pos:R:3 -1284.72147122=T CCOC=OC=O 1166=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOC#C=T 1167=T -1611.55287555=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 1168=T -1529.98354719=T Molecule=T pbc="F F F" CCCCOC#N=T
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 
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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
Properties=species:S:1:pos:R:3 -1472.11650648=T Molecule=T 1169=T pbc="F F F" CCNCNC#N=T
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
Properties=species:S:1:pos:R:3 -1410.62999116=T Molecule=T pbc="F F F" CCNCOC#N=T 1170=T
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
Properties=species:S:1:pos:R:3 -1409.61091579=T pbc="F F F" Molecule=T CCOCNC#N=T 1171=T
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
Properties=species:S:1:pos:R:3 CCOCOC#C=T -1428.01263096=T Molecule=T 1172=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1343.12126747=T 1173=T Molecule=T CCOCOC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCC#C=T -1798.59148543=T 1174=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1717.45451109=T 1175=T Molecule=T CCCCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1593.93680223=T 1176=T CCCCNC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1177=T -1613.93803905=T CCCCOC#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCOC#N=T -1531.45317436=T Molecule=T pbc="F F F" 1178=T
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
Properties=species:S:1:pos:R:3 CNCCCC#N=T -1588.28356942=T Molecule=T pbc="F F F" 1179=T
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
Properties=species:S:1:pos:R:3 -1604.07170766=T pbc="F F F" Molecule=T COCCCC#C=T 1180=T
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
Properties=species:S:1:pos:R:3 -1521.68849952=T COCCCC#N=T Molecule=T pbc="F F F" 1181=T
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
Properties=species:S:1:pos:R:3 1182=T pbc="F F F" Molecule=T -1587.10698917=T CCCCOC=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
Properties=species:S:1:pos:R:3 CCOCOC=O Molecule=T 1183=T pbc="F F F" -1403.26114747=T
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
Properties=species:S:1:pos:R:3 CCCCCC=O 1184=T Molecule=T -1774.75051818=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOC=O -1589.83038027=T Molecule=T pbc="F F F" 1185=T
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
Properties=species:S:1:pos:R:3 1186=T COCCCC=O Molecule=T -1582.64665186=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1187=T Molecule=T pbc="F F F" CCCCOCO=T -1705.01978345=T
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
Properties=species:S:1:pos:R:3 -1525.36319497=T CCOCOCO=T Molecule=T pbc="F F F" 1188=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -2079.77534095=T CCCCCCC=T 1189=T
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
Properties=species:S:1:pos:R:3 1190=T CCCCCCO=T Molecule=T pbc="F F F" -1892.93565157=T
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
Properties=species:S:1:pos:R:3 1191=T -1890.48397208=T CCCCCOC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOCC=T 1192=T Molecule=T pbc="F F F" -1898.05675635=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1193=T Molecule=T -1711.75233255=T CCCCOCO=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1702.43381693=T Molecule=T 1194=T COCCCCO=T
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
Properties=species:S:1:pos:R:3 1195=T Molecule=T pbc="F F F" CC#CCCC=O -1503.74047368=T
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
Properties=species:S:1:pos:R:3 CC#CCCN=O Molecule=T -1397.64933029=T pbc="F F F" 1196=T
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
Properties=species:S:1:pos:R:3 CC#CCCCC=T -1806.80746691=T Molecule=T pbc="F F F" 1197=T
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
Properties=species:S:1:pos:R:3 1198=T pbc="F F F" Molecule=T -1620.69568852=T CC#CCCCO=T
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
Properties=species:S:1:pos:R:3 1199=T pbc="F F F" Molecule=T -1224.36384544=T CC=OC#CC#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC=OC#CC#N=T Molecule=T 1200=T -1134.61681367=T
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
Properties=species:S:1:pos:R:3 1201=T -1118.37059352=T Molecule=T pbc="F F F" NC=OC#CC#C=T
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
Properties=species:S:1:pos:R:3 -1029.09670389=T Molecule=T NC=OC#CC#N=T pbc="F F F" 1202=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC=OC#CC=O Molecule=T -1190.36977497=T 1203=T
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
Properties=species:S:1:pos:R:3 1204=T -1084.53653797=T Molecule=T pbc="F F F" NC=OC#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
Properties=species:S:1:pos:R:3 1205=T -1373.40863950=T Molecule=T pbc="F F F" CC=NOCC#C=T
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
Properties=species:S:1:pos:R:3 1206=T CC=NOCC#N=T -1285.95013477=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OCCC#C=T 1207=T Molecule=T pbc="F F F" -1499.66103463=T
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
Properties=species:S:1:pos:R:3 -1417.89780583=T CC=OCCC#N=T Molecule=T 1208=T pbc="F F F"
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 
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H      -0.89071072      -2.56734551      -0.50983417 
14
Properties=species:S:1:pos:R:3 1209=T Molecule=T -1390.16125979=T pbc="F F F" CC=ONCC#C=T
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13
Properties=species:S:1:pos:R:3 -1307.03445292=T 1210=T Molecule=T pbc="F F F" CC=ONCC#N=T
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H      -0.29612349      -2.47811252      -0.31490970 
H      -1.05229744      -2.65650609       1.27822432 
13
Properties=species:S:1:pos:R:3 CC=OOCC#C=T -1324.05941233=T 1211=T Molecule=T pbc="F F F"
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C       0.18824954      -3.06691387      -3.54902932 
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H       0.28319037      -3.47266779      -4.52595848 
12
Properties=species:S:1:pos:R:3 1212=T -1239.75163264=T Molecule=T CC=OOCC#N=T pbc="F F F"
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H      -0.49331084      -2.45456518      -0.88875316 
H      -0.47648953      -2.46460690       0.87565437 
14
Properties=species:S:1:pos:R:3 NC=OCCC#C=T Molecule=T pbc="F F F" 1213=T -1394.25387655=T
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C       0.07263972      -0.00859536       0.04273226 
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C      -1.01969669      -2.29455572      -0.03400691 
C      -2.26913942      -3.04390670      -0.00280679 
C      -3.31341204      -3.63876766       0.02424502 
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H      -0.95238042       1.80219284      -0.06957781 
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H      -0.45556064      -2.53829458      -0.94097583 
H      -0.37415180      -2.59068526       0.79920650 
H      -4.22519281      -4.18195850       0.04801265 
13
Properties=species:S:1:pos:R:3 NC=OCCC#N=T -1312.68078313=T Molecule=T pbc="F F F" 1214=T
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C       0.06666938      -0.01079328       0.00031879 
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H      -0.43355575      -2.56213692      -0.88234867 
H      -0.41487024      -2.57214229       0.86415781 
13
Properties=species:S:1:pos:R:3 NC=ONCC#C=T -1278.91763615=T Molecule=T pbc="F F F" 1215=T
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C      -0.04990805      -0.08910768       0.12485972 
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N      -1.02701516      -0.68195943      -0.65594615 
C      -1.16823746      -2.13378393      -0.64009371 
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C      -3.39195982      -2.93398410       0.58746988 
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H      -0.27407755      -2.51657058      -0.13842701 
H      -4.27604730      -3.25460727       1.08075844 
12
Properties=species:S:1:pos:R:3 1216=T -1195.97092449=T Molecule=T pbc="F F F" NC=ONCC#N=T
N      -0.01064180       1.32491982       0.04873663 
C       0.00875629      -0.05370879      -0.06313333 
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C      -2.44501272      -2.63480743      -0.08389241 
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H       0.72595852       1.76874993      -0.47826848 
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H      -0.33938515      -2.47849136      -0.09414983 
H      -1.08950243      -2.49267821       1.50495469 
12
Properties=species:S:1:pos:R:3 -1214.44794081=T Molecule=T 1217=T pbc="F F F" NC=OOCC#C=T
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C       0.06827195      -0.04644281       0.02327736 
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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
Properties=species:S:1:pos:R:3 NC=OOCC#N=T 1218=T Molecule=T -1130.67291666=T pbc="F F F"
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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 
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H      -0.93395532      -2.63452541       1.38117035 
14
Properties=species:S:1:pos:R:3 -1349.43966031=T 1219=T Molecule=T CC=NOCC=O pbc="F F F"
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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 
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H       1.04178247      -2.40589611      -0.47772328 
H      -0.70449860      -2.52083153      -0.66015923 
H       0.39757938      -1.68646612      -3.26602051 
15
Properties=species:S:1:pos:R:3 CC=OCCC=O -1474.18791524=T Molecule=T pbc="F F F" 1220=T
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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 
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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 
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H      -0.28314673      -2.59540620       0.42875368 
H      -2.77139855      -2.84717594       0.97501476 
14
Properties=species:S:1:pos:R:3 CC=OCNC=O -1370.93123212=T Molecule=T pbc="F F F" 1221=T
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 
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C      -2.05835498      -3.09540255       0.00441327 
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H      -0.57996206       1.83188957       0.89728188 
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H      -1.68509482      -4.13824378      -0.00495147 
14
Properties=species:S:1:pos:R:3 CC=OCOC=N Molecule=T 1222=T pbc="F F F" -1346.45146022=T
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 
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C      -1.84563428      -2.87077735       0.06846799 
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H      -1.96539633      -4.65909212       0.60099016 
13
Properties=species:S:1:pos:R:3 CC=OCOC=O 1223=T Molecule=T -1296.80479356=T pbc="F F F"
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C       0.11955220      -0.22029947      -0.11442960 
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14
Properties=species:S:1:pos:R:3 CC=ONCC=O -1366.40751635=T 1224=T Molecule=T pbc="F F F"
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C       0.00595360      -0.04375186      -0.01144326 
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C      -2.27515540      -2.68586585       0.17538121 
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H      -2.23825477      -2.29921559       1.21984505 
13
Properties=species:S:1:pos:R:3 CC=OOCC=O -1300.02705468=T 1225=T Molecule=T pbc="F F F"
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C      -0.01740559      -0.06914934       0.19714475 
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14
Properties=species:S:1:pos:R:3 1226=T Molecule=T pbc="F F F" -1368.98344272=T NC=OCCC=O
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13
Properties=species:S:1:pos:R:3 1227=T -1265.77696036=T NC=OCNC=O Molecule=T pbc="F F F"
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13
Properties=species:S:1:pos:R:3 -1240.85353927=T Molecule=T NC=OCOC=N pbc="F F F" 1228=T
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12
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T NC=OCOC=O 1229=T -1191.31794178=T
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H      -1.70063533      -2.52465849       1.18684179 
13
Properties=species:S:1:pos:R:3 1230=T -1255.36595076=T Molecule=T pbc="F F F" NC=ONCC=O
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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
Properties=species:S:1:pos:R:3 -1190.92323833=T Molecule=T 1231=T pbc="F F F" NC=OOCC=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
Properties=species:S:1:pos:R:3 CCCC#CC#C=T -1528.89732830=T Molecule=T pbc="F F F" 1233=T
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
Properties=species:S:1:pos:R:3 1234=T CCCC#CC#N=T Molecule=T pbc="F F F" -1442.50747219=T
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
Properties=species:S:1:pos:R:3 1235=T Molecule=T pbc="F F F" CCOC#CC#C=T -1340.27488452=T
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
Properties=species:S:1:pos:R:3 -1252.88477831=T 1236=T CCOC#CC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1237=T Molecule=T -1496.26683591=T CCCC#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
Properties=species:S:1:pos:R:3 1238=T CCOC#CC=O Molecule=T pbc="F F F" -1307.52328280=T
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
Properties=species:S:1:pos:R:3 CCCCCC#C=T pbc="F F F" Molecule=T 1239=T -1799.19012947=T
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
Properties=species:S:1:pos:R:3 1240=T Molecule=T CCCCCC#N=T pbc="F F F" -1717.81407402=T
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
Properties=species:S:1:pos:R:3 1241=T -1589.64212742=T CCCNCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1606.70222736=T 1242=T CCCOCC#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1523.62750378=T CCCOCC#N=T 1243=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCC#C=T pbc="F F F" Molecule=T 1244=T -1614.44067413=T
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
Properties=species:S:1:pos:R:3 1245=T -1533.15623506=T Molecule=T pbc="F F F" CCOCCC#N=T
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
Properties=species:S:1:pos:R:3 CNCCCC#N=T -1585.80929959=T Molecule=T pbc="F F F" 1246=T
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
Properties=species:S:1:pos:R:3 CCCCCC=O pbc="F F F" Molecule=T -1774.02072467=T 1247=T
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
Properties=species:S:1:pos:R:3 1248=T CCCCNC=O Molecule=T pbc="F F F" -1670.31662729=T
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
Properties=species:S:1:pos:R:3 1249=T CCCCOC=O Molecule=T pbc="F F F" -1600.99691127=T
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
Properties=species:S:1:pos:R:3 CCCOCC=O pbc="F F F" Molecule=T -1583.82636967=T 1250=T
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
Properties=species:S:1:pos:R:3 CCOCCC=O -1589.22671616=T Molecule=T pbc="F F F" 1251=T
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
Properties=species:S:1:pos:R:3 Molecule=T 1252=T -1485.97630813=T pbc="F F F" CCOCNC=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
Properties=species:S:1:pos:R:3 CCOCOC=N -1463.67587662=T Molecule=T 1253=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCOC=O 1254=T Molecule=T pbc="F F F" -1414.47285915=T
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
Properties=species:S:1:pos:R:3 1255=T Molecule=T -1432.81119587=T pbc="F F F" CN=CNCC=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
Properties=species:S:1:pos:R:3 1256=T -1322.40717990=T Molecule=T CN=CNCN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 1257=T Molecule=T CN=COCC=O pbc="F F F" -1363.09614889=T
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
Properties=species:S:1:pos:R:3 -1254.73091117=T pbc="F F F" Molecule=T CN=COCN=O 1258=T
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
Properties=species:S:1:pos:R:3 -1650.63353777=T 1260=T Molecule=T CN=COCCC pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OC#CCO=T 1261=T -1310.20525827=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1262=T pbc="F F F" Molecule=T CCC#CCC=O -1503.96951464=T
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
Properties=species:S:1:pos:R:3 1263=T CCC#CCN=O Molecule=T -1397.87146864=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1203.90954679=T Molecule=T NC=OC#CCO=T pbc="F F F" 1264=T
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
Properties=species:S:1:pos:R:3 CCCC#CCO=T Molecule=T 1266=T pbc="F F F" -1613.14423957=T
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
Properties=species:S:1:pos:R:3 CCOC#CCO=T -1427.21004635=T 1267=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC#CCCC=T 1268=T Molecule=T -1805.89632316=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC#CCCO=T 1269=T -1618.21326106=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 1270=T -1647.78589980=T COC=NCCC Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1271=T -1470.44670379=T Molecule=T pbc="F F F" CC=NOCCO=T
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
Properties=species:S:1:pos:R:3 -1592.85685843=T 1272=T Molecule=T pbc="F F F" CC=OCCCO=T
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
Properties=species:S:1:pos:R:3 -1488.07532730=T 1273=T Molecule=T CC=ONCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1422.95427713=T 1274=T CC=OOCCO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCC=O Molecule=T 1275=T pbc="F F F" -1782.54983337=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCCCN=O 1276=T -1677.01152581=T
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
Properties=species:S:1:pos:R:3 -1675.73642657=T Molecule=T CCCNCC=O pbc="F F F" 1277=T
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
Properties=species:S:1:pos:R:3 1278=T -1564.24054412=T Molecule=T pbc="F F F" CCCNCN=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
Properties=species:S:1:pos:R:3 1279=T Molecule=T CCCOCC=O pbc="F F F" -1611.35395505=T
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
Properties=species:S:1:pos:R:3 CCCOCN=O Molecule=T 1280=T pbc="F F F" -1501.63266938=T
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
Properties=species:S:1:pos:R:3 -1587.85247042=T CCOCCC=O Molecule=T pbc="F F F" 1282=T
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
Properties=species:S:1:pos:R:3 CCOCCN=O pbc="F F F" Molecule=T -1481.49777305=T 1283=T
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
Properties=species:S:1:pos:R:3 1285=T COCCCC=O -1588.62807212=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1483.26609473=T 1286=T Molecule=T pbc="F F F" COCCCN=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
Properties=species:S:1:pos:R:3 1287=T -1487.23634714=T Molecule=T NC=OCCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=ONCCO=T pbc="F F F" Molecule=T 1288=T -1376.62713557=T
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
Properties=species:S:1:pos:R:3 1289=T -1313.27252456=T Molecule=T pbc="F F F" NC=OOCCO=T
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
Properties=species:S:1:pos:R:3 CCCCCCO=T 1291=T Molecule=T -1892.82332738=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1292=T pbc="F F F" Molecule=T -1706.87030888=T CCCOCCO=T
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
Properties=species:S:1:pos:R:3 -1707.52040869=T 1293=T Molecule=T pbc="F F F" CCOCCCO=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -2082.12912897=T Molecule=T CCCCCCC=T 1294=T
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
Properties=species:S:1:pos:R:3 CCCCCCO=T Molecule=T -1897.09729437=T pbc="F F F" 1295=T
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
Properties=species:S:1:pos:R:3 -1893.84052023=T 1296=T CCCOCCC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCOCCCC=T Molecule=T 1297=T -1892.96326199=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1298=T Molecule=T CCOCCCO=T -1707.87369652=T
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
Properties=species:S:1:pos:R:3 -1888.23686067=T 1299=T Molecule=T COCCCCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1300=T Molecule=T pbc="F F F" COCCCCO=T -1703.27844468=T
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
Properties=species:S:1:pos:R:3 -1645.29092216=T CC1CCCC1=O Molecule=T 1301=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1539.68421607=T Molecule=T CC1CCNC1=O 1302=T
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
Properties=species:S:1:pos:R:3 -1524.83608701=T CC1CCOC1=N Molecule=T pbc="F F F" 1303=T
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
Properties=species:S:1:pos:R:3 1304=T CC1CCOC1=O -1475.79120193=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1305=T CC1CNCC1=O -1520.27158314=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1457.56707194=T 1306=T CC1COCC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1352.17622911=T 1307=T Molecule=T pbc="F F F" CC1NCOC1=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
Properties=species:S:1:pos:R:3 1308=T -1458.98398832=T Molecule=T CC1OCCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCNC1=O pbc="F F F" Molecule=T 1309=T -1352.95622338=T
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
Properties=species:S:1:pos:R:3 -1338.20975085=T CC1OCOC1=N Molecule=T pbc="F F F" 1310=T
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
Properties=species:S:1:pos:R:3 CC1OCOC1=O pbc="F F F" Molecule=T -1288.12822013=T 1311=T
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
Properties=species:S:1:pos:R:3 -1758.74839921=T pbc="F F F" Molecule=T 1312=T CC1CCCC1O=T
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
Properties=species:S:1:pos:R:3 1313=T -1572.56257470=T Molecule=T CC1COCC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1574.76513293=T CC1OCCC1O=T 1314=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1315=T Molecule=T CC1CCC1CC=T pbc="F F F" -1944.42092098=T
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
Properties=species:S:1:pos:R:3 1316=T -1760.97166526=T Molecule=T pbc="F F F" CC1CCC1CO=T
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
Properties=species:S:1:pos:R:3 1317=T pbc="F F F" Molecule=T -1759.37967374=T CC1COC1CC=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1OCC1CC=T -1757.32897279=T 1318=T
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
Properties=species:S:1:pos:R:3 -1572.61340296=T CC1OCC1CO=T Molecule=T pbc="F F F" 1319=T
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
Properties=species:S:1:pos:R:3 CC1CCC1C#C=T 1320=T -1662.51856712=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1580.90970565=T 1321=T Molecule=T CC1CCC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1322=T -1538.05708402=T CC1CNC1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1455.34380589=T 1323=T Molecule=T pbc="F F F" CC1CNC1C#N=T
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
Properties=species:S:1:pos:R:3 CC1COC1C#C=T -1476.33337012=T Molecule=T pbc="F F F" 1324=T
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
Properties=species:S:1:pos:R:3 CC1COC1C#N=T -1392.32993252=T Molecule=T pbc="F F F" 1325=T
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
Properties=species:S:1:pos:R:3 1326=T Molecule=T pbc="F F F" -1475.63369706=T CC1OCC1C#C=T
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
Properties=species:S:1:pos:R:3 CC1OCC1C#N=T Molecule=T 1327=T pbc="F F F" -1393.58055889=T
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
Properties=species:S:1:pos:R:3 CC1CCC1C=O -1638.14045176=T 1328=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCN1C=O 1329=T Molecule=T -1522.29530117=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 1330=T -1514.35479635=T CC1CNC1C=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
Properties=species:S:1:pos:R:3 CC1COC1C=O -1450.74541650=T 1331=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1450.78243956=T Molecule=T CC1OCC1C=O pbc="F F F" 1332=T
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
Properties=species:S:1:pos:R:3 CC1CCC1CO=T pbc="F F F" Molecule=T -1752.88432322=T 1333=T
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
Properties=species:S:1:pos:R:3 1334=T -1633.28227345=T Molecule=T pbc="F F F" CC1CNC1CO=T
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
Properties=species:S:1:pos:R:3 1335=T -1571.53157664=T Molecule=T CC1COC1CO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1566.45000496=T CC1OCC1CO=T 1336=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1942.70593760=T 1337=T Molecule=T CCC1CC1CC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 1338=T CCC1CC1CO=T -1756.44543946=T
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
Properties=species:S:1:pos:R:3 1339=T -1760.51985844=T Molecule=T pbc="F F F" CCC1OC1CC=T
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
Properties=species:S:1:pos:R:3 1340=T -1815.88439138=T CCN1CC1CC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1341=T -1749.84341233=T Molecule=T pbc="F F F" COC1CC1CC=T
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
Properties=species:S:1:pos:R:3 1342=T Molecule=T COC1CC1CO=T pbc="F F F" -1562.98489767=T
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
Properties=species:S:1:pos:R:3 -1827.51653441=T 1343=T Molecule=T pbc="F F F" CC1CCC=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
Properties=species:S:1:pos:R:3 1344=T CC1CCN=CO1 Molecule=T -1537.46095002=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC=CC1 Molecule=T 1345=T pbc="F F F" -1642.95093935=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=C1 Molecule=T pbc="F F F" 1346=T -1827.44562584=T
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
Properties=species:S:1:pos:R:3 CC1CCOC=N1 Molecule=T pbc="F F F" -1534.88627867=T 1347=T
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
Properties=species:S:1:pos:R:3 1348=T CC1COCC=C1 -1641.14245706=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1642.77649171=T 1349=T CC1OCCC=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1350=T Molecule=T -1959.14041059=T CC1CCCCC1=T
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
Properties=species:S:1:pos:R:3 -1774.63066387=T 1351=T Molecule=T CC1CCCCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1352=T CC1CCCOC1=T Molecule=T pbc="F F F" -1769.90426255=T
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
Properties=species:S:1:pos:R:3 1353=T -1587.27641673=T Molecule=T pbc="F F F" CC1CCOCO1=T
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
Properties=species:S:1:pos:R:3 -1590.54825110=T Molecule=T pbc="F F F" CC1COCCO1=T 1354=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OCCCC1=T Molecule=T -1776.18563233=T 1355=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 1356=T CC1OCCOC1=T -1584.68480262=T
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
Properties=species:S:1:pos:R:3 1357=T CC1CCOC1O=T -1568.05266414=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1358=T Molecule=T CC1OCOC1O=T -1381.14081118=T
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
Properties=species:S:1:pos:R:3 1359=T Molecule=T CC1CCC1CC=T pbc="F F F" -1942.22714787=T
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
Properties=species:S:1:pos:R:3 -1756.36135319=T pbc="F F F" Molecule=T CC1CCC1CO=T 1360=T
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
Properties=species:S:1:pos:R:3 -1755.78780953=T Molecule=T pbc="F F F" CC1COC1CC=T 1361=T
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
Properties=species:S:1:pos:R:3 1362=T CC1COC1CO=T Molecule=T -1569.65971589=T pbc="F F F"
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 
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Properties=species:S:1:pos:R:3 CC1NCC1CC=T -1813.97362505=T Molecule=T 1363=T pbc="F F F"
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11
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15
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14
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H      -1.92015848      -2.86011574       0.90444722 
H      -1.99022690      -2.88536644      -0.86917412 
13
Properties=species:S:1:pos:R:3 CC#CCNC#N=T -1312.21642612=T Molecule=T 1389=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1330.22532037=T Molecule=T pbc="F F F" CC#CCOC#C=T 1390=T
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
Properties=species:S:1:pos:R:3 -1246.74208812=T CC#CCOC#N=T Molecule=T pbc="F F F" 1391=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 1392=T -1497.52938496=T CC#CCCC=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
Properties=species:S:1:pos:R:3 1393=T CC#CCOC=O Molecule=T -1310.53595576=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC#CC#C=T 1394=T Molecule=T pbc="F F F" -1516.46573821=T
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
Properties=species:S:1:pos:R:3 -1434.26137026=T 1395=T Molecule=T pbc="F F F" CCCC#CC#N=T
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
Properties=species:S:1:pos:R:3 1396=T pbc="F F F" Molecule=T CCCC#NC#C=T -1434.27831301=T
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
Properties=species:S:1:pos:R:3 1397=T -1350.78629563=T Molecule=T pbc="F F F" CCCC#NC#N=T
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
Properties=species:S:1:pos:R:3 NCCC#CC#N=T Molecule=T -1309.51248782=T pbc="F F F" 1398=T
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
Properties=species:S:1:pos:R:3 -1310.21592593=T NCCC#NC#C=T Molecule=T pbc="F F F" 1399=T
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
Properties=species:S:1:pos:R:3 NCCC#NC#N=T -1225.98909496=T Molecule=T 1400=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1327.05953510=T 1401=T Molecule=T pbc="F F F" OCCC#CC#C=T
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
Properties=species:S:1:pos:R:3 1402=T OCCC#CC#N=T -1243.26317563=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 1403=T -1244.59851578=T Molecule=T pbc="F F F" OCCC#NC#C=T
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
Properties=species:S:1:pos:R:3 -1159.31182132=T OCCC#NC#N=T Molecule=T pbc="F F F" 1404=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCC#CC=O -1490.84891915=T 1405=T
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
Properties=species:S:1:pos:R:3 -1410.65132648=T Molecule=T 1406=T pbc="F F F" CCCC#NC=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
Properties=species:S:1:pos:R:3 1407=T Molecule=T CNCC#CC=O pbc="F F F" -1381.13328106=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1297.11415573=T Molecule=T 1408=T CNCC#NC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 1409=T Molecule=T -1307.48939729=T OCCC#CC=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
Properties=species:S:1:pos:R:3 1410=T OCCC#NC=O -1222.77499146=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC=OC#C=T 1411=T Molecule=T pbc="F F F" -1490.47241347=T
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
Properties=species:S:1:pos:R:3 1412=T Molecule=T CCCC=OC#N=T pbc="F F F" -1407.85514429=T
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
Properties=species:S:1:pos:R:3 -1386.13013896=T 1413=T Molecule=T CCNC=OC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCNC=OC#N=T 1414=T -1302.73036548=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1365.90550878=T CCOC=NC#C=T Molecule=T 1415=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1281.53748818=T pbc="F F F" Molecule=T CCOC=NC#N=T 1416=T
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
Properties=species:S:1:pos:R:3 CCOC=OC#C=T -1315.87731636=T Molecule=T pbc="F F F" 1417=T
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
Properties=species:S:1:pos:R:3 1418=T CCOC=OC#N=T -1230.75000930=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1419=T OCCC=OC#C=T Molecule=T pbc="F F F" -1301.88824777=T
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
Properties=species:S:1:pos:R:3 1420=T Molecule=T pbc="F F F" -1218.15840430=T OCCC=OC#N=T
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
Properties=species:S:1:pos:R:3 1421=T CCCC=OC=O -1465.28355588=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1422=T Molecule=T -1362.69517033=T pbc="F F F" CCNC=OC=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
Properties=species:S:1:pos:R:3 1423=T Molecule=T pbc="F F F" -1342.15239285=T CCOC=NC=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
Properties=species:S:1:pos:R:3 -1292.19573651=T CCOC=OC=O Molecule=T 1424=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1356.77838355=T 1425=T CNCC=OC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1281.39316100=T OCCC=OC=O Molecule=T pbc="F F F" 1426=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1427.17427831=T Molecule=T CN=CCNC=O 1427=T
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
Properties=species:S:1:pos:R:3 1428=T -1358.19090737=T CN=CCOC=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 1429=T -1318.15517573=T Molecule=T CN=CNNC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1424.61843225=T Molecule=T CN=CNCC=O 1430=T
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
Properties=species:S:1:pos:R:3 CC#CC=OCO=T Molecule=T -1311.48663261=T pbc="F F F" 1431=T
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
Properties=species:S:1:pos:R:3 1432=T CCC=OC#CC=T Molecule=T pbc="F F F" -1504.82606507=T
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
Properties=species:S:1:pos:R:3 CNC=OC#CC=T Molecule=T -1395.54529104=T pbc="F F F" 1433=T
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
Properties=species:S:1:pos:R:3 COC=OC#CC=T 1434=T Molecule=T pbc="F F F" -1327.79246616=T
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
Properties=species:S:1:pos:R:3 -1497.12213131=T CCC=OCC#C=T 1435=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1436=T CCC=OCC#N=T Molecule=T -1414.32225688=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1437=T CNC=OCC#C=T Molecule=T pbc="F F F" -1391.75325132=T
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
Properties=species:S:1:pos:R:3 -1308.75884894=T CNC=OCC#N=T Molecule=T pbc="F F F" 1438=T
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
Properties=species:S:1:pos:R:3 -1322.29736574=T COC=OCC#C=T Molecule=T pbc="F F F" 1439=T
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
Properties=species:S:1:pos:R:3 -1239.09337520=T Molecule=T COC=OCC#N=T pbc="F F F" 1440=T
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
Properties=species:S:1:pos:R:3 OCC=OCC#C=T -1303.28069128=T Molecule=T pbc="F F F" 1441=T
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
Properties=species:S:1:pos:R:3 -1220.17772977=T Molecule=T 1442=T pbc="F F F" OCC=OCC#N=T
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
Properties=species:S:1:pos:R:3 -1431.07362215=T 1443=T Molecule=T pbc="F F F" CCC=NNC=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
Properties=species:S:1:pos:R:3 CCC=OCC=O 1444=T Molecule=T pbc="F F F" -1473.59993887=T
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
Properties=species:S:1:pos:R:3 1445=T CCC=ONC=N Molecule=T pbc="F F F" -1435.38461221=T
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
Properties=species:S:1:pos:R:3 -1375.07153959=T 1446=T CCC=ONC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1447=T CCC=OOC=N -1365.67458529=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1365.60493174=T CNC=OCC=O Molecule=T pbc="F F F" 1448=T
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
Properties=species:S:1:pos:R:3 CNC=ONC=N -1324.57710764=T pbc="F F F" 1449=T Molecule=T
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
Properties=species:S:1:pos:R:3 CNC=ONC=O 1450=T Molecule=T pbc="F F F" -1260.98843560=T
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
Properties=species:S:1:pos:R:3 -1254.20945080=T Molecule=T 1451=T pbc="F F F" CNC=OOC=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
Properties=species:S:1:pos:R:3 -1243.24748789=T COC=NNC=O Molecule=T pbc="F F F" 1452=T
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
Properties=species:S:1:pos:R:3 COC=OCC=O Molecule=T -1298.69736212=T pbc="F F F" 1453=T
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
Properties=species:S:1:pos:R:3 1454=T Molecule=T -1249.22953566=T pbc="F F F" COC=ONC=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
Properties=species:S:1:pos:R:3 1455=T -1197.58801640=T Molecule=T pbc="F F F" COC=ONC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 1456=T Molecule=T -1251.48480469=T NCC=ONC=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
Properties=species:S:1:pos:R:3 NCC=OOC=N -1241.60968818=T Molecule=T pbc="F F F" 1457=T
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
Properties=species:S:1:pos:R:3 1458=T -1244.37198486=T Molecule=T OCC=NNC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC=OCC=O pbc="F F F" Molecule=T 1459=T -1280.15194727=T
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
Properties=species:S:1:pos:R:3 -1232.16692569=T Molecule=T 1460=T pbc="F F F" OCC=ONC=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
Properties=species:S:1:pos:R:3 1461=T Molecule=T -1180.41747480=T pbc="F F F" OCC=ONC=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
Properties=species:S:1:pos:R:3 -1171.87079583=T OCC=OOC=N Molecule=T pbc="F F F" 1462=T
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
Properties=species:S:1:pos:R:3 CC#CCCCO=T pbc="F F F" Molecule=T -1617.50041030=T 1463=T
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
Properties=species:S:1:pos:R:3 CC#CCOCO=T 1464=T Molecule=T pbc="F F F" -1432.21757192=T
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
Properties=species:S:1:pos:R:3 1465=T -1805.47589182=T CCCCC#CC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC#CC=T 1466=T Molecule=T -1618.88344117=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1610.48861949=T 1467=T COCCC#CC=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1610.71264038=T CCCOCC#C=T Molecule=T 1468=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1469=T -1529.15711722=T Molecule=T pbc="F F F" CCCOCC#N=T
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
Properties=species:S:1:pos:R:3 CCCCCC#C=T 1470=T Molecule=T -1799.32065144=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1471=T Molecule=T -1717.98663912=T pbc="F F F" CCCCCC#N=T
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
Properties=species:S:1:pos:R:3 1472=T -1613.13419942=T CCCOCC#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 1473=T Molecule=T pbc="F F F" -1531.40171859=T CCCOCC#N=T
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
Properties=species:S:1:pos:R:3 CCNCCC#N=T -1584.36665532=T Molecule=T pbc="F F F" 1474=T
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
Properties=species:S:1:pos:R:3 COCCCC#C=T -1606.91746311=T Molecule=T pbc="F F F" 1475=T
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
Properties=species:S:1:pos:R:3 -1525.58219577=T 1476=T Molecule=T pbc="F F F" COCCCC#N=T
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
Properties=species:S:1:pos:R:3 OCCOCC#C=T Molecule=T 1477=T pbc="F F F" -1427.94046737=T
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
Properties=species:S:1:pos:R:3 -1342.32433044=T 1478=T Molecule=T OCCOCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1585.53884301=T 1479=T Molecule=T CCCOCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCONC=O 1480=T Molecule=T pbc="F F F" -1483.94003990=T
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
Properties=species:S:1:pos:R:3 CCCOOC=N 1481=T Molecule=T -1465.28167335=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOOC=O 1482=T Molecule=T pbc="F F F" -1415.47624679=T
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
Properties=species:S:1:pos:R:3 1483=T -1773.74901307=T Molecule=T pbc="F F F" CCCCCC=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
Properties=species:S:1:pos:R:3 CCCCNC=O Molecule=T pbc="F F F" -1671.49948264=T 1484=T
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
Properties=species:S:1:pos:R:3 CCCCOC=O pbc="F F F" Molecule=T -1603.76297301=T 1485=T
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
Properties=species:S:1:pos:R:3 CCCOCC=O pbc="F F F" Molecule=T 1486=T -1588.39903117=T
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
Properties=species:S:1:pos:R:3 -1582.35611498=T 1487=T COCCCC=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCCOCC=O -1401.44513506=T 1488=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1489=T CCN=CNC#N Molecule=T pbc="F F F" -1351.57444752=T
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
Properties=species:S:1:pos:R:3 1490=T CCN=CNC=O Molecule=T -1417.24833353=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC=OC#C=T 1491=T Molecule=T pbc="F F F" -1496.03465740=T
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
Properties=species:S:1:pos:R:3 1492=T -1409.27017814=T Molecule=T CCCC=OC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1355.15940912=T CCNC=NC#N=T 1493=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1494=T pbc="F F F" Molecule=T CCNC=OC#C=T -1389.05307807=T
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
Properties=species:S:1:pos:R:3 -1373.99912591=T CCOC=NC#C=T Molecule=T 1495=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1287.74292932=T Molecule=T CCOC=NC#N=T 1496=T
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
Properties=species:S:1:pos:R:3 -1322.27038283=T Molecule=T pbc="F F F" CCOC=OC#C=T 1497=T
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
Properties=species:S:1:pos:R:3 1498=T -1234.80623051=T Molecule=T pbc="F F F" CCOC=OC#N=T
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
Properties=species:S:1:pos:R:3 1499=T CNCC=OC#N=T Molecule=T pbc="F F F" -1280.31447222=T
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
Properties=species:S:1:pos:R:3 COCC=OC#C=T 1500=T Molecule=T -1297.78182580=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC=OC#N=T 1501=T Molecule=T pbc="F F F" -1210.40238726=T
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
Properties=species:S:1:pos:R:3 1502=T OCCC=OC#C=T -1306.35297764=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1503=T Molecule=T pbc="F F F" -1219.16430198=T OCCC=OC#N=T
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
Properties=species:S:1:pos:R:3 CCCC=OC=O -1469.77087609=T Molecule=T pbc="F F F" 1504=T
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
Properties=species:S:1:pos:R:3 -1414.70629267=T Molecule=T CCNC=NC=O pbc="F F F" 1505=T
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
Properties=species:S:1:pos:R:3 1506=T Molecule=T CCNC=OC=O pbc="F F F" -1366.28515201=T
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
Properties=species:S:1:pos:R:3 CCOC=NC=O Molecule=T 1507=T pbc="F F F" -1349.76471022=T
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
Properties=species:S:1:pos:R:3 CCOC=OC=O 1508=T Molecule=T pbc="F F F" -1295.35336416=T
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
Properties=species:S:1:pos:R:3 COCC=OC=O 1509=T Molecule=T pbc="F F F" -1271.38061991=T
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
Properties=species:S:1:pos:R:3 OCCC=OC=O -1275.57489320=T Molecule=T 1510=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1511=T -1593.65003040=T Molecule=T pbc="F F F" CCC=OCCO=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCC=OCOC=T -1584.78081157=T 1512=T
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
Properties=species:S:1:pos:R:3 CCCC=OCC=T pbc="F F F" Molecule=T -1782.95269445=T 1513=T
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
Properties=species:S:1:pos:R:3 -1589.44634447=T 1514=T CCCC=OCO=T Molecule=T pbc="F F F"
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 
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H      -3.40849554      -4.61270614       0.03983170 
18
Properties=species:S:1:pos:R:3 1515=T Molecule=T -1674.18836071=T pbc="F F F" CCCC=ONC=T
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C       0.24771996       0.04992546       0.05631284 
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C       1.44670170      -4.11184815      -2.31271003 
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H      -0.39223365      -0.26300446      -1.98448577 
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H       1.17736853      -4.44015204      -3.32326023 
H       2.46435405      -4.45433413      -2.09386528 
17
Properties=species:S:1:pos:R:3 -1608.63872158=T 1516=T Molecule=T CCCC=OOC=T pbc="F F F"
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C      -0.00212979       0.05419433       0.00313182 
C       0.68786885      -0.58250694      -1.20339675 
C       0.67950209      -2.09656770      -1.16420404 
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C       1.34853982      -4.03647005      -2.31269608 
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H      -0.48350481       2.01482804       0.82037116 
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H      -1.03349581      -0.31015397       0.05827842 
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H       0.34003444      -4.45790436      -2.32709848 
H       1.87497782      -4.27618624      -3.23675159 
18
Properties=species:S:1:pos:R:3 -1675.93848462=T 1517=T Molecule=T CCNC=OCC=T pbc="F F F"
C       0.33855004       1.36572340       0.10404063 
C      -0.39143412       0.05311857      -0.19177390 
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O       1.23567234      -2.25415281      -0.24228589 
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C       1.72189497      -3.72915808      -2.63598099 
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H      -0.26895894      -0.64638880       0.63770325 
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H      -0.05343563      -0.21917243      -2.27330908 
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H       0.78837808      -4.29150575      -2.53821036 
H       2.21487420      -4.04409118      -3.55992502 
16
Properties=species:S:1:pos:R:3 -1481.55926897=T CCNC=OCO=T Molecule=T 1518=T pbc="F F F"
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C      -0.32564643       0.02083924      -0.16346606 
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C       0.98179709      -1.76867570      -1.27233485 
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C       1.54433341      -2.21060130      -2.63082255 
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H      -0.09589613      -0.63649073       0.67767479 
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H       2.50753140      -1.69013382      -2.75992877 
H       2.27012496      -3.85185076      -3.35190713 
17
Properties=species:S:1:pos:R:3 1519=T pbc="F F F" Molecule=T CCNC=ONC=T -1560.27468428=T
C      -0.26658939       1.46235147       0.15594349 
C       0.30822357       0.07557750      -0.12462878 
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O       0.14086680      -2.62357284       0.63778139 
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C       1.49188388      -3.65348256       2.84194815 
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H       1.21761185      -4.29255539       2.00258295 
16
Properties=species:S:1:pos:R:3 -1497.37125257=T 1520=T Molecule=T pbc="F F F" CCNC=OOC=T
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C      -0.45936772       0.07622292      -0.21224918 
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H       1.96386734      -3.59794981      -3.69114072 
18
Properties=species:S:1:pos:R:3 -1660.43335315=T CCOC=NCC=T Molecule=T 1521=T pbc="F F F"
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C       1.40431408      -2.32715426      -2.45673255 
C       1.52604460      -3.83730311      -2.64623891 
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H       0.54252887      -4.31558527      -2.69623419 
H       2.05196985      -4.06357380      -3.57777101 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1470.95624148=T 1522=T CCOC=NCO=T
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C      -0.00022180      -0.00845237       0.00157079 
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C      -2.81598824      -2.38341632       0.02296056 
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H      -3.76290662      -4.08022954       0.02716814 
16
Properties=species:S:1:pos:R:3 -1474.11135909=T CCOC=NOC=T Molecule=T pbc="F F F" 1523=T
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C       0.00202837      -0.00529785       0.01071038 
O       0.64818701      -0.57127808      -1.14090404 
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C       1.51102977      -3.60216835      -2.61526846 
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H       0.54654762      -4.11636352      -2.70557185 
H       2.03861928      -3.65523111      -3.56818756 
17
Properties=species:S:1:pos:R:3 1524=T CCOC=OCC=T Molecule=T pbc="F F F" -1611.92812622=T
C       0.05214375       1.52611683      -0.11826868 
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O       0.66201242      -0.52991441      -1.16756787 
C       0.71197056      -1.87595487      -1.23912225 
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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 
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H       2.03778050      -4.11898532      -3.54365230 
16
Properties=species:S:1:pos:R:3 -1488.20647678=T 1525=T Molecule=T pbc="F F F" CCOC=OCN=T
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C       0.05818648      -0.01723230      -0.01035988 
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C       1.49329151      -2.32337915       2.52248041 
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H       2.20741139      -4.10505999       1.88017644 
15
Properties=species:S:1:pos:R:3 -1418.21156057=T 1526=T Molecule=T pbc="F F F" CCOC=OCO=T
C      -0.17545457       1.49352944       0.01260285 
C      -0.02069984      -0.01489805       0.00235250 
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C      -2.84997243      -2.37936469       0.01578989 
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H      -3.82278194      -4.04562191       0.01685673 
16
Properties=species:S:1:pos:R:3 -1498.68525740=T CCOC=ONC=T 1527=T Molecule=T pbc="F F F"
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C       0.07732195      -0.00274815       0.02495895 
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O       0.43340340      -2.62838896      -0.30791752 
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C       1.49079784      -3.66772362      -2.74859464 
H       1.00226510       1.92397084      -0.31609132 
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H       0.90222628      -3.99000223      -3.61546466 
H       2.55098835      -3.84930336      -2.96025877 
16
Properties=species:S:1:pos:R:3 1528=T -1484.98233313=T CNC=OCCO=T Molecule=T pbc="F F F"
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C      -1.30032513      -0.62250182      -0.16329828 
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16
Properties=species:S:1:pos:R:3 -1475.17749767=T CNC=OCOC=T Molecule=T 1529=T pbc="F F F"
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C       0.38066929      -0.64694276       1.21578761 
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H       1.77726621      -4.49002063       1.18888004 
H       2.14761465      -4.29807142       2.92404958 
16
Properties=species:S:1:pos:R:3 CNCC=OOC=T Molecule=T -1480.15866784=T pbc="F F F" 1530=T
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C       0.21783695      -0.46690794      -1.66083471 
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H       2.25816378      -4.26502558      -2.52610217 
16
Properties=species:S:1:pos:R:3 pbc="F F F" -1466.96214371=T Molecule=T COC=NCCO=T 1531=T
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H      -3.42688373      -4.50383803       0.00826123 
15
Properties=species:S:1:pos:R:3 -1419.15031473=T COC=OCCO=T Molecule=T 1532=T pbc="F F F"
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H       2.46886715      -2.21689675       2.39060405 
H       0.94285810      -2.24572569       3.28192513 
H       1.86399268      -4.38141195       3.02494005 
16
Properties=species:S:1:pos:R:3 1533=T Molecule=T -1457.90529954=T pbc="F F F" COCC=NOC=T
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H      -0.43004796      -3.89929512      -2.68793501 
15
Properties=species:S:1:pos:R:3 -1390.71597816=T 1534=T Molecule=T pbc="F F F" COCC=OCO=T
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C      -1.03526497      -2.17052855       0.04262758 
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H      -0.45294224       1.71124175       0.96918687 
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H      -2.72659078      -2.76939244      -1.10152316 
H      -2.92921912      -4.78618536       0.02627672 
15
Properties=species:S:1:pos:R:3 -1410.15684902=T 1535=T Molecule=T pbc="F F F" COCC=OOC=T
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O      -0.00784954      -0.00015540       0.00841784 
C       0.61307507      -0.62339555      -1.07434677 
C       0.53097730      -2.13195092      -0.90388826 
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C       1.13453754      -4.15732364      -1.93194841 
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H       1.65400056      -4.46991604      -2.83773258 
H       1.65469147      -4.52780551      -1.04498269 
H       0.11186889      -4.54289317      -1.92470489 
15
Properties=species:S:1:pos:R:3 1536=T pbc="F F F" Molecule=T OCCC=OCO=T -1400.10100978=T
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C       0.01928972       0.04135442       0.00198807 
C      -1.36370096      -0.59295055       0.01206963 
C      -1.31905533      -2.11258116       0.00349258 
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O      -2.51075146      -4.19344750       0.00395921 
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H       0.58775484      -0.30139568       0.87790338 
H      -1.92278820      -0.25069629       0.89293373 
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H      -3.24512611      -2.43474089      -0.86413459 
H      -3.38176591      -4.60061396       0.00931899 
17
Properties=species:S:1:pos:R:3 1537=T CCCCOC#C=T Molecule=T pbc="F F F" -1609.01522726=T
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
Properties=species:S:1:pos:R:3 CCCCOC#N=T -1527.39820818=T Molecule=T pbc="F F F" 1538=T
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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 
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H       0.48469755      -0.33731239      -0.87509734 
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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
Properties=species:S:1:pos:R:3 CCCCCC#C=T -1798.85190186=T Molecule=T pbc="F F F" 1539=T
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 
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H       1.62172975      -3.76406577       0.10882888 
H       1.12875510      -2.41114237      -0.92104881 
H       2.27186419      -3.22345401       4.44602220 
18
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCCCC#N=T 1540=T -1717.54236242=T
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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
Properties=species:S:1:pos:R:3 CCCCNC#N=T -1594.84292590=T Molecule=T pbc="F F F" 1541=T
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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 
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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
Properties=species:S:1:pos:R:3 CCCCOC#C=T -1611.69092764=T 1542=T pbc="F F F" Molecule=T
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 
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H       0.53762171      -0.33031428      -0.89451545 
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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
Properties=species:S:1:pos:R:3 CCCCOC#N=T -1528.75551116=T Molecule=T 1543=T pbc="F F F"
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 
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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 
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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
Properties=species:S:1:pos:R:3 -1589.64714750=T 1544=T Molecule=T CCNCCC#N=T pbc="F F F"
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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 
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H      -0.58396330       1.95184808       0.84492890 
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H      -1.18967531      -0.20855174      -0.20476417 
H       0.50337446      -0.05081713      -2.02537971 
H       0.96964742      -2.34704206      -0.28230438 
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H      -0.46882948      -3.66901877      -1.84060517 
H      -1.39086054      -2.34990322      -1.09773382 
17
Properties=species:S:1:pos:R:3 CCOCCC#C=T 1545=T Molecule=T -1606.73548536=T pbc="F F F"
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 
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H       1.94471504      -2.18070505      -0.55286154 
H       0.92527858      -2.85644754       4.85700194 
16
Properties=species:S:1:pos:R:3 1546=T CCOCCC#N=T -1523.99585183=T Molecule=T pbc="F F F"
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 
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H       1.10762417       1.82920273       0.03693125 
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H      -1.40042952      -2.24254169      -1.41025981 
H      -0.61809917      -2.00983270      -2.99052135 
15
Properties=species:S:1:pos:R:3 -1401.86556641=T 1547=T Molecule=T pbc="F F F" CNCCOC#N=T
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 
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C       1.43793709      -2.60682328      -2.36161498 
N       2.05519625      -3.00636923      -3.25213736 
H       0.72649859       1.98306423      -0.00063710 
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H      -1.10610268      -1.67300091      -0.82643883 
17
Properties=species:S:1:pos:R:3 -1606.20398484=T pbc="F F F" Molecule=T COCCCC#C=T 1548=T
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 
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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 
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H       2.57978736      -3.54809821      -3.85014851 
16
Properties=species:S:1:pos:R:3 COCCCC#N=T -1524.31274412=T Molecule=T pbc="F F F" 1549=T
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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 
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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
Properties=species:S:1:pos:R:3 1550=T Molecule=T pbc="F F F" COCCNC#N=T -1399.68999108=T
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O       0.75216263      -0.07054553      -0.16125789 
C      -0.18139148      -0.63357423      -1.04282500 
C       0.07349610      -2.14510670      -1.10306805 
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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
Properties=species:S:1:pos:R:3 1551=T COCCOC#C=T Molecule=T pbc="F F F" -1416.12007151=T
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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
Properties=species:S:1:pos:R:3 1552=T Molecule=T COCCOC#N=T pbc="F F F" -1332.86399769=T
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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
Properties=species:S:1:pos:R:3 1553=T Molecule=T pbc="F F F" NCCCOC#N=T -1404.98930855=T
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
Properties=species:S:1:pos:R:3 OCCCOC#C=T -1422.00862036=T Molecule=T 1554=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 1555=T Molecule=T OCCCOC#N=T pbc="F F F" -1338.73874134=T
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
Properties=species:S:1:pos:R:3 -1584.03721285=T Molecule=T pbc="F F F" CCCCOC=O 1556=T
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
Properties=species:S:1:pos:R:3 CCCCCC=O -1773.76972088=T Molecule=T pbc="F F F" 1557=T
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
Properties=species:S:1:pos:R:3 -1591.15693528=T 1558=T Molecule=T pbc="F F F" CCCCOC=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
Properties=species:S:1:pos:R:3 1559=T -1666.98580703=T Molecule=T CCCNCC=O pbc="F F F"
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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
Properties=species:S:1:pos:R:3 1560=T CCOCCC=O Molecule=T pbc="F F F" -1584.55867322=T
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
Properties=species:S:1:pos:R:3 1561=T Molecule=T pbc="F F F" -1478.57922651=T CNCCOC=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
Properties=species:S:1:pos:R:3 COCCCC=O 1562=T Molecule=T pbc="F F F" -1581.75872597=T
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
Properties=species:S:1:pos:R:3 COCCOC=O -1396.51604819=T 1563=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCOC=O 1564=T Molecule=T pbc="F F F" -1401.66413587=T
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
Properties=species:S:1:pos:R:3 CCCOCCO=T pbc="F F F" Molecule=T 1565=T -1703.72334889=T
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
Properties=species:S:1:pos:R:3 -1891.62290176=T CCCCCCO=T Molecule=T pbc="F F F" 1566=T
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 
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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
Properties=species:S:1:pos:R:3 CCCCCOC=T -1888.61399386=T Molecule=T pbc="F F F" 1567=T
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
Properties=species:S:1:pos:R:3 1568=T -1707.93707498=T Molecule=T pbc="F F F" CCCOCCO=T
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
Properties=species:S:1:pos:R:3 1569=T Molecule=T pbc="F F F" CCCOCOC=T -1702.85299326=T
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
Properties=species:S:1:pos:R:3 1570=T Molecule=T pbc="F F F" CCCCCCC=T -2081.04416510=T
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
Properties=species:S:1:pos:R:3 1571=T -1893.09190143=T Molecule=T CCCCCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1890.79898183=T 1572=T CCCCCOC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1573=T -1897.22279626=T Molecule=T CCCCOCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1710.18355887=T CCCCOCO=T 1574=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCOCCCC=T Molecule=T -1894.13419466=T 1575=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 1576=T CCOCCCO=T -1706.62432517=T
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
Properties=species:S:1:pos:R:3 -1701.66574534=T pbc="F F F" Molecule=T 1577=T COCCCCO=T
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
Properties=species:S:1:pos:R:3 -1699.75686154=T 1578=T Molecule=T pbc="F F F" COCCCCO=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1579=T Molecule=T COCCCOC=T -1696.30053938=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1580=T Molecule=T -1517.33923139=T COCCOCO=T
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
Properties=species:S:1:pos:R:3 OCCCOCO=T 1581=T Molecule=T -1520.79367101=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1582=T -1189.66068927=T CC=OC=OC#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC=OC=OC#N=T Molecule=T 1583=T pbc="F F F" -1100.84550907=T
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
Properties=species:S:1:pos:R:3 1586=T -1087.10430672=T NC=OC=OC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OC=OC=O -1159.30178116=T Molecule=T 1587=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1056.36952043=T 1589=T Molecule=T pbc="F F F" NC=OC=OC=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
Properties=species:S:1:pos:R:3 CC=OCOC#C=T pbc="F F F" Molecule=T 1590=T -1311.67990552=T
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
Properties=species:S:1:pos:R:3 1591=T pbc="F F F" Molecule=T CC=OCOC#N=T -1227.70031329=T
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
Properties=species:S:1:pos:R:3 -1498.53089007=T Molecule=T pbc="F F F" CCC#CCC=O 1592=T
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
Properties=species:S:1:pos:R:3 CCC#CCN=O Molecule=T pbc="F F F" 1593=T -1394.91276149=T
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
Properties=species:S:1:pos:R:3 1594=T CCC#NCC=O -1415.94625138=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 1595=T -1312.28356963=T Molecule=T pbc="F F F" CCC#NCN=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
Properties=species:S:1:pos:R:3 1597=T Molecule=T -1207.35771132=T pbc="F F F" NC=OCOC#C=T
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
Properties=species:S:1:pos:R:3 NC=OCOC#N=T -1123.40761203=T Molecule=T 1598=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1599=T -1270.91187034=T Molecule=T pbc="F F F" NCC#CCN=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
Properties=species:S:1:pos:R:3 1601=T NCC#NCN=O Molecule=T -1187.39098752=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1496.18965224=T CCCC=OC#C=T 1602=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1603=T Molecule=T CCCC=OC#N=T -1409.63350613=T
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
Properties=species:S:1:pos:R:3 -1311.82046764=T pbc="F F F" Molecule=T 1604=T CCOC=OC#C=T
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
Properties=species:S:1:pos:R:3 1605=T Molecule=T pbc="F F F" -1223.34790761=T CCOC=OC#N=T
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
Properties=species:S:1:pos:R:3 -1349.49676367=T Molecule=T CNCC=NC#N=T pbc="F F F" 1606=T
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
Properties=species:S:1:pos:R:3 -1383.75940819=T Molecule=T pbc="F F F" 1607=T CNCC=OC#C=T
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
Properties=species:S:1:pos:R:3 1608=T CNCC=OC#N=T Molecule=T -1298.31771889=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1609=T CCCC=OC=O Molecule=T pbc="F F F" -1469.64851174=T
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
Properties=species:S:1:pos:R:3 -1283.80781744=T CCOC=OC=O Molecule=T pbc="F F F" 1610=T
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
Properties=species:S:1:pos:R:3 CNCC=NC=O Molecule=T -1406.03975940=T pbc="F F F" 1611=T
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
Properties=species:S:1:pos:R:3 -1356.74638057=T 1612=T CNCC=OC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC#NNCC=T Molecule=T -1584.11376900=T pbc="F F F" 1613=T
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
Properties=species:S:1:pos:R:3 -1799.22840755=T CCCCCC#C=T 1614=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1718.08641313=T 1615=T Molecule=T CCCCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1616=T -1595.09894977=T CCCCNC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1617=T CCCCOC#C=T Molecule=T pbc="F F F" -1612.31592707=T
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
Properties=species:S:1:pos:R:3 CCCCOC#N=T -1529.63967200=T Molecule=T pbc="F F F" 1618=T
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
Properties=species:S:1:pos:R:3 -1471.90942836=T Molecule=T CCNCNC#N=T pbc="F F F" 1619=T
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
Properties=species:S:1:pos:R:3 -1615.87327825=T 1620=T Molecule=T CCOCCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCC#N=T 1621=T Molecule=T pbc="F F F" -1533.95003454=T
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
Properties=species:S:1:pos:R:3 1622=T -1408.27494813=T Molecule=T pbc="F F F" CCOCNC#N=T
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
Properties=species:S:1:pos:R:3 1623=T CCOCOC#C=T Molecule=T pbc="F F F" -1425.23276402=T
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
Properties=species:S:1:pos:R:3 -1342.00869318=T Molecule=T CCOCOC#N=T pbc="F F F" 1624=T
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
Properties=species:S:1:pos:R:3 CCCCCC=O -1773.98746666=T Molecule=T pbc="F F F" 1625=T
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
Properties=species:S:1:pos:R:3 -1590.62041469=T pbc="F F F" Molecule=T 1626=T CCCCOC=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
Properties=species:S:1:pos:R:3 1627=T pbc="F F F" Molecule=T CCCNCC=O -1667.65096706=T
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
Properties=species:S:1:pos:R:3 -1588.89099859=T CCOCCC=O 1628=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCOC=O -1405.86656678=T 1629=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1630=T -1286.37307615=T CC=OCOC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1631=T -1474.51547518=T Molecule=T CCC=OCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1371.50101071=T 1632=T Molecule=T pbc="F F F" CCC=OCN=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
Properties=species:S:1:pos:R:3 CNC=NCC=O 1633=T Molecule=T -1430.16561595=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1634=T Molecule=T pbc="F F F" -1321.22244202=T CNC=NCN=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
Properties=species:S:1:pos:R:3 -1428.56483930=T CNC=OCC=N Molecule=T 1635=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1377.41340493=T CNC=OCC=O Molecule=T pbc="F F F" 1636=T
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
Properties=species:S:1:pos:R:3 1638=T -1268.47650609=T Molecule=T pbc="F F F" CNC=OCN=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
Properties=species:S:1:pos:R:3 1639=T Molecule=T NC=OCOC=O pbc="F F F" -1187.84844193=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 1640=T -1424.66675048=T CN=CNCC=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
Properties=species:S:1:pos:R:3 1641=T pbc="F F F" Molecule=T CN=CNCN=O -1322.60610040=T
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
Properties=species:S:1:pos:R:3 CNH+=CNCO-=O -1254.85453054=T Molecule=T pbc="F F F" 1642=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1290.26175233=T Molecule=T CC=OC=OCO=T 1643=T
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
Properties=species:S:1:pos:R:3 1644=T pbc="F F F" Molecule=T CCC=OCC=O -1478.79697229=T
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
Properties=species:S:1:pos:R:3 CCC=OCN=O 1646=T Molecule=T -1376.82354603=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1422.86893585=T 1647=T Molecule=T CNC=NCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1254.85264801=T pbc="F F F" Molecule=T 1648=T CNC=NH2+CO-=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
Properties=species:S:1:pos:R:3 1649=T CNC=OCC=O Molecule=T pbc="F F F" -1374.16980848=T
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
Properties=species:S:1:pos:R:3 -1273.05356016=T 1650=T Molecule=T pbc="F F F" CNC=OCN=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
Properties=species:S:1:pos:R:3 COC=OCC=O 1651=T Molecule=T pbc="F F F" -1300.99216425=T
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
Properties=species:S:1:pos:R:3 1653=T -1198.37303074=T Molecule=T COC=OCN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1183.80351589=T Molecule=T NC=OC=OCO=T pbc="F F F" 1655=T
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
Properties=species:S:1:pos:R:3 1656=T CCCC=OCO=T Molecule=T pbc="F F F" -1595.93228234=T
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
Properties=species:S:1:pos:R:3 -1410.51829448=T pbc="F F F" Molecule=T 1657=T CCOC=OCO=T
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
Properties=species:S:1:pos:R:3 1658=T -1782.64019473=T Molecule=T CCC=OCCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1598.89726458=T Molecule=T 1659=T CCC=OCCO=T
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
Properties=species:S:1:pos:R:3 -1669.01642767=T CCC=ONCC=T Molecule=T pbc="F F F" 1660=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CNCC=OCO=T Molecule=T -1483.19330363=T 1661=T
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
Properties=species:S:1:pos:R:3 -1674.72488131=T Molecule=T 1662=T pbc="F F F" CNC=OCCC=T
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
Properties=species:S:1:pos:R:3 1663=T CNC=OCCO=T Molecule=T pbc="F F F" -1490.84138904=T
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
Properties=species:S:1:pos:R:3 CNC=ONCC=T 1664=T Molecule=T pbc="F F F" -1553.85024233=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1665=T Molecule=T -1608.83764208=T COC=OCCC=T
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
Properties=species:S:1:pos:R:3 1666=T -1485.63682550=T COC=OCCN=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1667=T COC=OCCO=T Molecule=T pbc="F F F" -1423.74368405=T
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
Properties=species:S:1:pos:R:3 -1491.45885836=T COC=ONCC=T Molecule=T pbc="F F F" 1668=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC=OCOCO=T Molecule=T -1411.45077355=T 1669=T
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
Properties=species:S:1:pos:R:3 1670=T -1444.54625045=T Molecule=T pbc="F F F" CCCNH3+CO-=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
Properties=species:S:1:pos:R:3 CCCOCC=O -1593.05515143=T Molecule=T 1671=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1488.34578388=T CCCOCN=O Molecule=T pbc="F F F" 1672=T
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
Properties=species:S:1:pos:R:3 CCCCCC=O -1781.08710880=T Molecule=T pbc="F F F" 1673=T
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
Properties=species:S:1:pos:R:3 1674=T -1676.51265579=T Molecule=T CCCCCN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCC=O 1676=T -1598.87655677=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCN=O 1677=T Molecule=T -1494.03854978=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1669.92631640=T CCNCCC=O 1678=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1559.34032268=T Molecule=T 1679=T CCNCCN=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
Properties=species:S:1:pos:R:3 1681=T COCCCC=O Molecule=T pbc="F F F" -1588.96880976=T
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
Properties=species:S:1:pos:R:3 -1486.26998256=T 1682=T Molecule=T pbc="F F F" COCCCN=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
Properties=species:S:1:pos:R:3 -1306.93154137=T NC=OCOCO=T 1683=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCCCCO=T Molecule=T -1891.62541180=T 1687=T
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
Properties=species:S:1:pos:R:3 1688=T pbc="F F F" Molecule=T -1709.89804207=T CCCCOCO=T
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
Properties=species:S:1:pos:R:3 1689=T -1707.09181972=T Molecule=T pbc="F F F" CCOCCCO=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1524.53237243=T Molecule=T CCOCOCO=T 1690=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -2079.43648584=T CCCCCCC=T 1691=T
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
Properties=species:S:1:pos:R:3 1692=T CCCCCCO=T Molecule=T pbc="F F F" -1895.49651771=T
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
Properties=species:S:1:pos:R:3 -1896.66494035=T CCCOCCC=T Molecule=T 1693=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1694=T Molecule=T pbc="F F F" CCCOCCO=T -1713.51563415=T
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
Properties=species:S:1:pos:R:3 COCCCCC=T 1695=T Molecule=T -1890.28756161=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1696=T -1705.00535074=T Molecule=T pbc="F F F" COCCCCO=T
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
Properties=species:S:1:pos:R:3 -1660.43084311=T 1697=T CC1CCC1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CCC1C#N=T 1698=T -1578.99517426=T
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
Properties=species:S:1:pos:R:3 CC1CCN1C#N=T -1452.86075092=T Molecule=T pbc="F F F" 1699=T
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
Properties=species:S:1:pos:R:3 1700=T CC1CCO1C#C=T Molecule=T pbc="F F F" -1472.35433257=T
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
Properties=species:S:1:pos:R:3 1701=T -1389.34549748=T Molecule=T pbc="F F F" CC1CCO1C#N=T
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
Properties=species:S:1:pos:R:3 CC1COC1C#C=T 1702=T Molecule=T pbc="F F F" -1469.53053996=T
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
Properties=species:S:1:pos:R:3 CC1COC1C#N=T -1386.80471164=T 1703=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1704=T pbc="F F F" Molecule=T NC1CCC1C#N=T -1456.66094826=T
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
Properties=species:S:1:pos:R:3 -1328.57308794=T Molecule=T 1705=T pbc="F F F" NC1CNC1C#N=T
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
Properties=species:S:1:pos:R:3 NC1COC1C#N=T Molecule=T pbc="F F F" 1706=T -1263.53361400=T
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
Properties=species:S:1:pos:R:3 -1474.54559564=T Molecule=T pbc="F F F" OC1CCC1C#C=T 1707=T
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
Properties=species:S:1:pos:R:3 1708=T OC1CCC1C#N=T -1391.60892414=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1709=T OC1CNC1C#N=T Molecule=T pbc="F F F" -1262.93183242=T
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
Properties=species:S:1:pos:R:3 OC1COC1C#C=T -1282.19260806=T 1710=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1197.81768486=T 1711=T Molecule=T OC1COC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1636.38028770=T 1712=T CC1CCC1C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1713=T -1448.89300855=T CC1CCO1C=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1COC1C=O -1444.53809283=T Molecule=T pbc="F F F" 1714=T
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
Properties=species:S:1:pos:R:3 -1454.53055361=T OC1CCC1C=O pbc="F F F" 1715=T Molecule=T
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
Properties=species:S:1:pos:R:3 OC1COC1C=O Molecule=T 1716=T pbc="F F F" -1262.32314824=T
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
Properties=species:S:1:pos:R:3 1717=T CC1COCCC1=T -1754.45811697=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1571.67276627=T 1718=T Molecule=T pbc="F F F" CC1COCCO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1719=T Molecule=T -1564.40495160=T CC1COCOC1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1942.16690696=T Molecule=T CCC1CCCC1=T 1720=T
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
Properties=species:S:1:pos:R:3 CCC1CCCO1=T Molecule=T pbc="F F F" -1757.92887184=T 1721=T
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
Properties=species:S:1:pos:R:3 1722=T CCC1CCOC1=T Molecule=T pbc="F F F" -1752.19406281=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1758.89084386=T Molecule=T 1723=T CCC1OCCC1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1724=T Molecule=T -1568.39842186=T CCC1OCOC1=T
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
Properties=species:S:1:pos:R:3 COC1CCCC1=T 1725=T Molecule=T pbc="F F F" -1752.21916318=T
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
Properties=species:S:1:pos:R:3 1726=T -1560.72084351=T Molecule=T pbc="F F F" COC1CCOC1=T
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
Properties=species:S:1:pos:R:3 1727=T -1572.46593824=T Molecule=T pbc="F F F" OCC1OCCC1=T
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
Properties=species:S:1:pos:R:3 -1381.10567065=T OCC1OCOC1=T Molecule=T pbc="F F F" 1728=T
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
Properties=species:S:1:pos:R:3 CC#CC1CCC1=T -1666.22338302=T Molecule=T pbc="F F F" 1729=T
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
Properties=species:S:1:pos:R:3 1730=T CC#CC1CCN1=T Molecule=T pbc="F F F" -1542.40133207=T
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
Properties=species:S:1:pos:R:3 1731=T -1478.27864947=T Molecule=T pbc="F F F" CC#CC1CCO1=T
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
Properties=species:S:1:pos:R:3 CC#CC1OCC1=T 1732=T -1478.15126505=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1658.82755642=T CC1CC#CCC1=T 1733=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CC#CCN1=T Molecule=T 1734=T -1535.03939098=T
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
Properties=species:S:1:pos:R:3 CC1CC#CCO1=T 1735=T Molecule=T -1472.49112964=T pbc="F F F"
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 
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H      -0.72126851       1.92054665      -1.03155208 
H      -0.21191480       2.08662854       0.65586763 
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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
Properties=species:S:1:pos:R:3 -1577.40130021=T CC1CC#NCC1=T Molecule=T pbc="F F F" 1736=T
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
Properties=species:S:1:pos:R:3 CC1CC#NCN1=T -1453.51022322=T Molecule=T pbc="F F F" 1737=T
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
Properties=species:S:1:pos:R:3 1738=T Molecule=T pbc="F F F" -1390.22338323=T CC1CC#NCO1=T
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
Properties=species:S:1:pos:R:3 1739=T OC1CC#CCC1=T -1473.07910601=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1740=T -1390.95819682=T Molecule=T pbc="F F F" OC1CC#NCC1=T
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
Properties=species:S:1:pos:R:3 -1529.32842730=T Molecule=T 1741=T pbc="F F F" CC1CC1NC=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
Properties=species:S:1:pos:R:3 CC1CC1OC=O pbc="F F F" Molecule=T -1460.46553817=T 1742=T
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
Properties=species:S:1:pos:R:3 -1633.60544082=T Molecule=T pbc="F F F" CC1CC=OCC1=T 1743=T
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
Properties=species:S:1:pos:R:3 1744=T Molecule=T -1510.25088442=T pbc="F F F" CC1CC=OCN1=T
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
Properties=species:S:1:pos:R:3 -1447.55766840=T 1745=T CC1CC=OCO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1446.08553118=T 1746=T Molecule=T OC1CC=OCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1752.01208506=T CC1CCOCC1=T 1747=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1748=T Molecule=T pbc="F F F" CC1CCOCO1=T -1566.81270543=T
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
Properties=species:S:1:pos:R:3 CCCC1CCC1=T Molecule=T -1941.41389560=T pbc="F F F" 1749=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCC1CCO1=T -1756.12227208=T 1750=T
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 
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H       1.49473084      -3.68642948      -2.59560375 
H       2.20253072      -2.02101155      -2.91372866 
19
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCC1OCC1=T 1751=T -1755.37490830=T
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 
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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
Properties=species:S:1:pos:R:3 -1752.03781295=T pbc="F F F" Molecule=T 1752=T CCOC1CCC1=T
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 
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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
Properties=species:S:1:pos:R:3 -1748.47481418=T 1753=T Molecule=T pbc="F F F" COCC1CCC1=T
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
Properties=species:S:1:pos:R:3 -1625.87703420=T 1754=T Molecule=T COCC1CCN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1755=T Molecule=T COCC1CCO1=T -1561.76815681=T
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
Properties=species:S:1:pos:R:3 1756=T COCC1OCC1=T Molecule=T -1562.90583148=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1757=T OCCC1OCC1=T Molecule=T -1564.80091008=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1OC#C=T -1472.75970369=T Molecule=T pbc="F F F" 1758=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1390.82453730=T Molecule=T CC1CC1OC#N=T 1759=T
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
Properties=species:S:1:pos:R:3 -1660.62662607=T 1760=T CC1CC1CC#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1579.14765907=T CC1CC1CC#N=T 1761=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1762=T CC1CC1NC#N=T -1454.04486129=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1OC#C=T 1763=T Molecule=T pbc="F F F" -1473.20335288=T
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
Properties=species:S:1:pos:R:3 -1390.37273048=T pbc="F F F" Molecule=T CC1CC1OC#N=T 1764=T
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
Properties=species:S:1:pos:R:3 CC1NC1CC#C=T Molecule=T -1538.36456366=T pbc="F F F" 1765=T
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
Properties=species:S:1:pos:R:3 1766=T CC1NC1CC#N=T pbc="F F F" -1455.63057771=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OC1CC#C=T -1474.97794966=T Molecule=T 1767=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1768=T Molecule=T CC1OC1CC#N=T -1391.39306088=T
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
Properties=species:S:1:pos:R:3 -1529.03412536=T 1769=T Molecule=T CN1CC1CC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC1CC#N=T Molecule=T 1770=T pbc="F F F" -1446.66032985=T
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
Properties=species:S:1:pos:R:3 1771=T NC1CC1OC#N=T Molecule=T pbc="F F F" -1270.51026428=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T NC1CC1NC#N=T -1333.50970493=T 1772=T
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
Properties=species:S:1:pos:R:3 -1267.35263663=T NC1CC1OC#N=T Molecule=T pbc="F F F" 1773=T
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
Properties=species:S:1:pos:R:3 1774=T Molecule=T pbc="F F F" -1285.12935238=T OC1CC1OC#C=T
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
Properties=species:S:1:pos:R:3 1775=T OC1CC1OC#N=T -1201.41143159=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1OC=O 1776=T Molecule=T pbc="F F F" -1450.42664169=T
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
Properties=species:S:1:pos:R:3 CC1CC1CC=O 1777=T Molecule=T pbc="F F F" -1638.81502444=T
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
Properties=species:S:1:pos:R:3 CC1CC1OC=O -1452.21441616=T Molecule=T 1778=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1779=T Molecule=T -1516.98406103=T pbc="F F F" CC1NC1CC=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
Properties=species:S:1:pos:R:3 1780=T CC1OC1CC=O Molecule=T pbc="F F F" -1452.89024386=T
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
Properties=species:S:1:pos:R:3 1781=T Molecule=T CN1CC1CC=O pbc="F F F" -1508.26983703=T
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
Properties=species:S:1:pos:R:3 OC1CC1OC=O 1782=T Molecule=T -1264.40459715=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1566.06283162=T CC1COCC1O=T 1783=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1784=T CC1CC1CCO=T Molecule=T -1753.57646617=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CC1OCO=T Molecule=T 1785=T -1568.93494246=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1631.86598458=T Molecule=T CC1NC1CCO=T 1786=T
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
Properties=species:S:1:pos:R:3 -1572.49605869=T Molecule=T pbc="F F F" CC1OC1CCO=T 1787=T
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
Properties=species:S:1:pos:R:3 1788=T -1941.76216336=T CCC1CCC1C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1754.63444713=T 1789=T Molecule=T pbc="F F F" CCC1CCC1O=T
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
Properties=species:S:1:pos:R:3 -1812.68409309=T 1790=T Molecule=T pbc="F F F" CCC1CCN1C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1791=T Molecule=T CCC1COC1C=T -1759.60996971=T
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
Properties=species:S:1:pos:R:3 1792=T -1756.37892345=T Molecule=T pbc="F F F" CCC1OCC1C=T
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
Properties=species:S:1:pos:R:3 1793=T -1568.60989255=T CCC1OCC1O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC1CCO=T -1626.61937791=T Molecule=T pbc="F F F" 1794=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" COC1CCC1C=T Molecule=T -1750.57006830=T 1795=T
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
Properties=species:S:1:pos:R:3 -1563.01564564=T COC1CCC1O=T Molecule=T 1796=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1797=T Molecule=T pbc="F F F" OCC1OCC1O=T -1380.73795010=T
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
Properties=species:S:1:pos:R:3 -1643.90224370=T 1798=T Molecule=T pbc="F F F" CC=OC1CCC1=T
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
Properties=species:S:1:pos:R:3 -1520.92921306=T 1799=T Molecule=T CC=OC1CCN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OC1CCO1=T -1455.72721417=T Molecule=T pbc="F F F" 1800=T
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
Properties=species:S:1:pos:R:3 -1457.44031502=T CC=OC1OCC1=T Molecule=T pbc="F F F" 1801=T
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
Properties=species:S:1:pos:R:3 CC1CC1CN=O Molecule=T 1802=T pbc="F F F" -1538.84335338=T
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
Properties=species:S:1:pos:R:3 1803=T CC1CN1CN=O Molecule=T pbc="F F F" -1416.28008642=T
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
Properties=species:S:1:pos:R:3 -1352.79056088=T Molecule=T CC1CO1CN=O pbc="F F F" 1804=T
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
Properties=species:S:1:pos:R:3 -1353.91129279=T 1805=T Molecule=T NC=OC1OCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1807=T -1941.49233428=T CCCC1CCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCC1CCO1=T -1755.31654992=T 1808=T
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
Properties=species:S:1:pos:R:3 -1754.52275045=T pbc="F F F" Molecule=T CCCC1OCC1=T 1809=T
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
Properties=species:S:1:pos:R:3 -1755.91707649=T 1810=T Molecule=T pbc="F F F" CCOC1CCC1=T
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
Properties=species:S:1:pos:R:3 -1633.28352847=T Molecule=T 1811=T pbc="F F F" CCOC1CCN1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCOC1CCO1=T Molecule=T -1572.66109368=T 1812=T
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
Properties=species:S:1:pos:R:3 CCOC1OCC1=T -1571.34144127=T Molecule=T pbc="F F F" 1813=T
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
Properties=species:S:1:pos:R:3 1814=T -1939.56274267=T Molecule=T CCCCC1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1815=T pbc="F F F" Molecule=T CCCCC1CO1=T -1753.21313818=T
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
Properties=species:S:1:pos:R:3 -1756.16870778=T 1816=T Molecule=T pbc="F F F" CCCOC1CC1=T
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
Properties=species:S:1:pos:R:3 -1633.67383936=T 1817=T Molecule=T CCCOC1CN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1818=T CCCOC1CO1=T Molecule=T pbc="F F F" -1572.04236935=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 1819=T -1185.87743469=T N=C1NC=OC=C1
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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
Properties=species:S:1:pos:R:3 N=C1OC=OC=C1 Molecule=T -1120.27822230=T pbc="F F F" 1820=T
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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 
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H      -1.29674982      -3.06501391      -0.00388153 
H      -2.20813077      -0.50743599       0.01390060 
11
Properties=species:S:1:pos:R:3 1821=T -1230.15387531=T pbc="F F F" O=C1CC=OC=C1 Molecule=T
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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
Properties=species:S:1:pos:R:3 -1132.43810080=T Molecule=T pbc="F F F" O=C1NC=OC=C1 1822=T
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
Properties=species:S:1:pos:R:3 -1234.41466460=T Molecule=T pbc="F F F" 1823=T N=C1CC=OCO1
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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 
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H       1.32800053      -2.71143139      -0.10685160 
H       1.18017576      -2.15721242      -1.79014803 
13
Properties=species:S:1:pos:R:3 1824=T -1319.27716266=T Molecule=T pbc="F F F" N=C1CCC=ON1
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C      -0.01594968       0.04442298       0.00093800 
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C       0.87959635      -2.13476661      -0.01513953 
O       1.73167494      -2.98711167      -0.02443616 
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H       2.06178863      -0.40795926      -0.01344832 
12
Properties=species:S:1:pos:R:3 1825=T -1251.49735488=T Molecule=T pbc="F F F" N=C1CCC=OO1
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C       0.85272323      -2.09821746       0.07308734 
O       1.72191224      -2.90585962       0.16689195 
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H      -0.83281046      -2.75644541      -1.04668584 
12
Properties=species:S:1:pos:R:3 1826=T Molecule=T pbc="F F F" -1205.87616146=T N=C1CNC=ON1
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C      -0.00746889       0.03078768       0.00863760 
C      -1.20769205      -0.91328972      -0.01126012 
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C       0.78628689      -2.16591747      -0.01751492 
O       1.57394315      -3.07784227      -0.07663041 
N       1.10258513      -0.79618655      -0.01575303 
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H       2.06055733      -0.48765073      -0.01453965 
11
Properties=species:S:1:pos:R:3 1827=T N=C1CNC=OO1 Molecule=T pbc="F F F" -1139.09283871=T
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C      -0.03353842       0.00186450       0.00089707 
C      -1.24027169      -0.91943037       0.00269048 
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C       0.76687490      -2.13385436      -0.01531405 
O       1.58505835      -3.00309111      -0.02547477 
O       1.10265904      -0.77453934      -0.00997143 
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H      -1.85368674      -0.75005824       0.89463751 
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H      -1.05498130      -3.10129140      -0.01105280 
12
Properties=species:S:1:pos:R:3 -1187.25983805=T Molecule=T 1828=T pbc="F F F" N=C1COC=NN1
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C       0.00618709       0.01876506       0.00055143 
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H       1.10165550      -4.01280774      -0.02680060 
H       2.06559645      -0.53435290      -0.01449044 
11
Properties=species:S:1:pos:R:3 1829=T -1138.77720145=T Molecule=T pbc="F F F" N=C1COC=ON1
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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 
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H      -1.79388441      -0.80749753      -0.88396052 
H       2.07136982      -0.49294536      -0.01391040 
10
Properties=species:S:1:pos:R:3 -1070.54119428=T 1830=T Molecule=T pbc="F F F" N=C1COC=OO1
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C      -0.02592229       0.01436001       0.00083489 
C      -1.19610211      -0.93874379       0.00244085 
O      -0.58270010      -2.22969743      -0.00809250 
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H      -1.81290996      -0.82911059       0.89822624 
H      -1.82318413      -0.81944446      -0.88493865 
11
Properties=species:S:1:pos:R:3 -1137.14253928=T 1831=T Molecule=T pbc="F F F" N=C1NC=OCO1
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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 
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H      -2.05428755      -0.42826805       0.01066852 
H       1.15205500      -2.60574030       0.87094024 
H       1.14144443      -2.59586377      -0.91190183 
12
Properties=species:S:1:pos:R:3 1832=T Molecule=T pbc="F F F" -1202.18013069=T N=C1NCC=ON1
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C      -0.00579868       0.06650199       0.02839694 
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C       0.85632997      -2.10200642      -0.00365587 
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H      -0.99224406      -2.62552079      -0.98420965 
H       2.07943573      -0.39268547       0.03703315 
13
Properties=species:S:1:pos:R:3 1833=T pbc="F F F" Molecule=T -1358.31452673=T O=C1CCC=OC1
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CCC=ON1 1834=T -1269.35376433=T
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 
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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
Properties=species:S:1:pos:R:3 -1252.17757514=T Molecule=T pbc="F F F" O=C1CNC=OC1 1835=T
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
Properties=species:S:1:pos:R:3 -1156.01049400=T 1836=T Molecule=T pbc="F F F" O=C1CNC=ON1
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
Properties=species:S:1:pos:R:3 CC1=CC=NOC1 -1412.65747426=T Molecule=T 1837=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1537.48981546=T 1838=T CC1=CC=OCC1 pbc="F F F" Molecule=T
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 
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H       0.98130774      -2.84986617       1.01345053 
H       0.96935879      -0.59191744       1.80859624 
H      -0.77877482      -0.62656263       1.88637253 
14
Properties=species:S:1:pos:R:3 CC1=CC=ONC1 1839=T Molecule=T -1427.81810303=T pbc="F F F"
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 
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H       0.13126195      -3.05286519       1.21747175 
H       0.99396781      -0.65268853       1.79420165 
H      -0.77203022      -0.69114251       1.88528971 
13
Properties=species:S:1:pos:R:3 -1362.26846390=T 1840=T Molecule=T pbc="F F F" CC1=CC=OOC1
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
Properties=species:S:1:pos:R:3 -1295.69974939=T 1841=T Molecule=T pbc="F F F" NC1=CC=NOC1
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 
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H      -0.77358738       1.87423547      -0.03753114 
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H      -0.78217742      -4.09027700      -0.07614108 
H       1.82457294      -0.67995316      -0.86251793 
H       1.81770820      -0.73801443       0.91414496 
14
Properties=species:S:1:pos:R:3 1842=T -1424.38123367=T Molecule=T pbc="F F F" NC1=CC=OCC1
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
Properties=species:S:1:pos:R:3 1843=T NC1=CC=ONC1 Molecule=T -1311.22872621=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CC=OOC1 Molecule=T pbc="F F F" -1246.85315730=T 1844=T
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
Properties=species:S:1:pos:R:3 CC1=CCC=OC1 pbc="F F F" Molecule=T -1531.77571423=T 1845=T
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 
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H      -0.78243610      -0.65989065       1.93612749 
14
Properties=species:S:1:pos:R:3 -1428.06345923=T CC1=CCC=ON1 Molecule=T 1846=T pbc="F F F"
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 
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O       1.70370450      -2.96493464       0.24027651 
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H       0.67639347       1.88991095      -0.79087883 
H      -0.97160259       1.94961162      -0.13848527 
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H      -0.82609183      -2.78996545      -1.01492370 
H       2.04438679      -0.34962288       0.29532731 
14
Properties=species:S:1:pos:R:3 1847=T CC1=CNC=OC1 Molecule=T pbc="F F F" -1426.11880739=T
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C      -0.00173378       0.00867838      -0.00899285 
C      -0.04967989      -0.77941402      -1.08998909 
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C       0.05613268      -2.31582136       0.62685809 
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C       0.07053905      -0.88888721       1.20561042 
H       0.88703373       1.89796165       0.52257643 
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H      -0.77494982      -0.76410488       1.89288209 
14
Properties=species:S:1:pos:R:3 -1366.76143169=T 1848=T Molecule=T pbc="F F F" CC1=NCC=NN1
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 
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H       0.14689023      -2.88049139       2.57604884 
H       0.10478657      -0.37616344       2.07223304 
13
Properties=species:S:1:pos:R:3 CC1=NCC=ON1 1849=T -1317.79184775=T Molecule=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 1850=T CC1=NCC=OO1 Molecule=T -1251.91653120=T pbc="F F F"
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 
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H      -1.22333439      -2.64757229       0.60567008 
H      -0.79766816      -2.65145590      -1.10367154 
12
Properties=species:S:1:pos:R:3 1851=T -1202.29496492=T Molecule=T pbc="F F F" NC1=NCC=ON1
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C      -0.03069310      -0.00601302       0.02977442 
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C      -0.66205379      -2.10468218      -0.01753968 
C       0.87386487      -2.08737074      -0.02523041 
O       1.67068903      -2.99052367      -0.02085635 
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H      -1.03536973      -2.62089897      -0.91008548 
H       2.09494915      -0.35640315       0.10521232 
15
Properties=species:S:1:pos:R:3 -1532.15472995=T 1852=T Molecule=T pbc="F F F" CC1CC=OC=C1
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C       0.02817071       0.03818795      -0.01157119 
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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
Properties=species:S:1:pos:R:3 CC1NC=OC=C1 -1424.87069105=T 1853=T Molecule=T pbc="F F F"
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 
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H       2.50234498      -1.80132121       1.40241965 
H       0.44006290      -0.31275409       2.20621758 
14
Properties=species:S:1:pos:R:3 1854=T CC1OC=NC=C1 Molecule=T pbc="F F F" -1411.03473477=T
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 
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C       1.79227505      -1.26496798       0.79374721 
C       0.75300044      -0.54234621       1.20820467 
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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
Properties=species:S:1:pos:R:3 CC1OC=OC=C1 -1360.27486631=T Molecule=T 1855=T pbc="F F F"
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 
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H       2.51230973      -1.80301496       1.40606750 
H       0.41858123      -0.34641279       2.23287134 
13
Properties=species:S:1:pos:R:3 OC1CC=OC=C1 -1343.21476638=T Molecule=T pbc="F F F" 1856=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=C1 -1827.73930027=T Molecule=T pbc="F F F" 1857=T
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
Properties=species:S:1:pos:R:3 1858=T CC1CCOC=C1 Molecule=T -1641.38906828=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCC=C1 1859=T -1642.02724541=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1860=T OC1CCOC=C1 Molecule=T pbc="F F F" -1454.67990087=T
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
Properties=species:S:1:pos:R:3 1861=T CC1=CCCOC1 Molecule=T pbc="F F F" -1644.58434649=T
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
Properties=species:S:1:pos:R:3 CC1CC=CCC1 1862=T Molecule=T pbc="F F F" -1831.38701281=T
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
Properties=species:S:1:pos:R:3 CC1CN=CCO1 1863=T -1541.86606649=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1470.33186955=T CC1CC=OCO1=T Molecule=T 1864=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1541.16074585=T 1865=T Molecule=T pbc="F F F" CC1CCC=NO1=T
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
Properties=species:S:1:pos:R:3 -1661.53274974=T CC1CCC=OC1=T Molecule=T pbc="F F F" 1866=T
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
Properties=species:S:1:pos:R:3 -1556.98716217=T Molecule=T pbc="F F F" 1867=T CC1CCC=ON1=T
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 
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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
Properties=species:S:1:pos:R:3 1868=T pbc="F F F" Molecule=T CC1CCC=OO1=T -1490.90225746=T
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 
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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
Properties=species:S:1:pos:R:3 1869=T CC1CNC=OC1=T -1555.31422192=T Molecule=T pbc="F F F"
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 
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H       1.89703018      -2.47588632      -1.17019110 
H       1.52895170       0.06017604       1.63601935 
H       0.04988786      -0.79531364       2.07428524 
15
Properties=species:S:1:pos:R:3 -1442.52818000=T CC1CNC=ON1=T Molecule=T pbc="F F F" 1870=T
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
Properties=species:S:1:pos:R:3 -1378.42432268=T Molecule=T CC1CNC=OO1=T pbc="F F F" 1871=T
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
Properties=species:S:1:pos:R:3 1872=T CC1COC=NC1=T Molecule=T pbc="F F F" -1539.02219358=T
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
Properties=species:S:1:pos:R:3 -1357.75353327=T CC1COC=NO1=T Molecule=T 1873=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1488.63443824=T 1874=T Molecule=T pbc="F F F" CC1COC=OC1=T
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
Properties=species:S:1:pos:R:3 -1376.80597576=T 1875=T Molecule=T CC1COC=ON1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1876=T -1311.40819392=T CC1COC=OO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1877=T CC1OCC=NO1=T Molecule=T pbc="F F F" -1353.13129852=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1303.21041022=T Molecule=T CC1OCC=OO1=T 1878=T
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
Properties=species:S:1:pos:R:3 -1527.69690268=T CN1CCC=OC1=T Molecule=T pbc="F F F" 1879=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1474.02727282=T OC1CCC=OC1=T 1880=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1367.40211886=T Molecule=T OC1CNC=OC1=T 1881=T
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
Properties=species:S:1:pos:R:3 OC1COC=NC1=T Molecule=T 1882=T pbc="F F F" -1350.91117002=T
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
Properties=species:S:1:pos:R:3 1883=T OC1COC=OC1=T Molecule=T -1300.60185336=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 Molecule=T -1645.25766415=T CC1=CCOCC1 pbc="F F F" 1884=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=C1 1885=T Molecule=T -1831.41587825=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCC=N1 1886=T -1540.44664007=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1887=T CC1OCCC=C1 -1642.92458395=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CCOCO1=T -1585.87707061=T 1888=T
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
Properties=species:S:1:pos:R:3 -1960.20654918=T pbc="F F F" Molecule=T CC1CCCCC1=T 1889=T
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
Properties=species:S:1:pos:R:3 -1776.06389550=T CC1CCCCO1=T 1890=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1773.03678982=T CC1CCCOC1=T Molecule=T 1891=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCCC1=T -1773.29595123=T Molecule=T pbc="F F F" 1892=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1COCCO1=T -1590.80552998=T 1893=T
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
Properties=species:S:1:pos:R:3 1894=T pbc="F F F" Molecule=T -1586.27553912=T OC1CCCOC1=T
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
Properties=species:S:1:pos:R:3 1895=T CC12CCC1C2O=T Molecule=T pbc="F F F" -1604.23297760=T
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
Properties=species:S:1:pos:R:3 1896=T -1415.22085044=T Molecule=T pbc="F F F" CC12CCO1C2O=T
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
Properties=species:S:1:pos:R:3 -1788.72264402=T 1897=T Molecule=T CC1C2CC1CC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1898=T Molecule=T pbc="F F F" CC1C2CC1CO2=T -1596.68843125=T
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
Properties=species:S:1:pos:R:3 -1604.15077386=T pbc="F F F" Molecule=T 1899=T CC1C2CC1OC2=T
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
Properties=species:S:1:pos:R:3 -1654.61132030=T Molecule=T pbc="F F F" 1900=T CC1N2CC1CC2=T
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
Properties=species:S:1:pos:R:3 -1471.55927808=T Molecule=T CC1N2CC1OC2=T pbc="F F F" 1901=T
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
Properties=species:S:1:pos:R:3 1902=T OC1C2CC1OC2=T Molecule=T -1420.04075067=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1379.74836766=T Molecule=T 1903=T pbc="F F F" CC12CC=OC1N2=T
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
Properties=species:S:1:pos:R:3 1904=T -1313.17086802=T Molecule=T pbc="F F F" CC12CC=OC1O2=T
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
Properties=species:S:1:pos:R:3 1905=T Molecule=T pbc="F F F" CC12CC1C=NO2=T -1378.54292197=T
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
Properties=species:S:1:pos:R:3 1906=T -1504.37363074=T Molecule=T pbc="F F F" CC12CC1C=OC2=T
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
Properties=species:S:1:pos:R:3 1907=T Molecule=T -1391.70367807=T pbc="F F F" CC12CC1C=ON2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC12CC1C=OO2=T Molecule=T -1329.02238472=T 1908=T
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
Properties=species:S:1:pos:R:3 -1384.35616970=T CC12CN1C=OC2=T Molecule=T pbc="F F F" 1909=T
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
Properties=species:S:1:pos:R:3 1910=T -1314.69006845=T Molecule=T OC12CC1C=OC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1911=T -1494.41380045=T Molecule=T pbc="F F F" CC12CCOC1N2=T
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
Properties=species:S:1:pos:R:3 CC12CCOC1O2=T -1432.16486112=T 1912=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1COC2=T -1616.31629993=T 1913=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1802.07479050=T CC1CC2CCC12=T Molecule=T 1914=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2COC12=T 1915=T -1617.49601774=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2OCC12=T -1614.19155287=T Molecule=T pbc="F F F" 1916=T
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
Properties=species:S:1:pos:R:3 CC1OC2CCC12=T pbc="F F F" Molecule=T -1614.39925851=T 1917=T
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
Properties=species:S:1:pos:R:3 1918=T -1482.72141651=T Molecule=T pbc="F F F" CN1CC2OCC12=T
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
Properties=species:S:1:pos:R:3 1919=T -1428.13687784=T OC1CC2OCC12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 1920=T -1667.84863255=T Molecule=T pbc="F F F" CC12CCC1C=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
Properties=species:S:1:pos:R:3 1921=T Molecule=T CC12CCO1C=C2 pbc="F F F" -1478.20334833=T
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
Properties=species:S:1:pos:R:3 1922=T Molecule=T -1481.97468024=T pbc="F F F" OC12CCC1C=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
Properties=species:S:1:pos:R:3 CC12CCC1CC2=T 1923=T Molecule=T pbc="F F F" -1815.48153030=T
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
Properties=species:S:1:pos:R:3 CC12CCC1CO2=T 1924=T pbc="F F F" -1625.87954424=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC12CCC1OC2=T pbc="F F F" Molecule=T 1925=T -1623.63870793=T
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
Properties=species:S:1:pos:R:3 CC12CCCC1O2=T pbc="F F F" Molecule=T -1628.61799556=T 1926=T
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 
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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 
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H       1.09491681      -2.82146706       0.76301313 
H       1.51808928      -0.54698054       1.53397310 
H      -0.15495577      -0.44930545       2.11904515 
17
Properties=species:S:1:pos:R:3 OC12CCC1CC2=T -1629.84038401=T Molecule=T pbc="F F F" 1927=T
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
Properties=species:S:1:pos:R:3 1928=T OC12CCC1OC2=T -1436.56809506=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1929=T -1804.46748410=T Molecule=T pbc="F F F" CC12CC1CCC2=T
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
Properties=species:S:1:pos:R:3 CC12CC1COC2=T -1613.49125230=T 1930=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1OCC2=T 1931=T -1617.11700202=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1932=T CC12CC1OCO2=T Molecule=T pbc="F F F" -1424.98301525=T
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
Properties=species:S:1:pos:R:3 1933=T -1680.90459456=T CC12CCC1CN2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCC1CO2=T -1621.64636536=T Molecule=T pbc="F F F" 1934=T
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
Properties=species:S:1:pos:R:3 -1427.61730000=T OC12CC1OCC2=T pbc="F F F" 1935=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1238.39181962=T Molecule=T 1936=T pbc="F F F" N=C1CCO1C#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
Properties=species:S:1:pos:R:3 1937=T -1153.00472364=T Molecule=T pbc="F F F" N=C1CCO1C#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
Properties=species:S:1:pos:R:3 pbc="F F F" 1938=T Molecule=T -1360.10920381=T O=C1CCC1C#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
Properties=species:S:1:pos:R:3 -1277.22461560=T 1939=T Molecule=T pbc="F F F" O=C1CCC1C#N
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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
Properties=species:S:1:pos:R:3 1940=T Molecule=T pbc="F F F" O=C1CCN1C#C -1253.26504905=T
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
Properties=species:S:1:pos:R:3 -1189.32183416=T 1941=T Molecule=T pbc="F F F" O=C1CCO1C#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
Properties=species:S:1:pos:R:3 1942=T Molecule=T pbc="F F F" O=C1CCO1C#N -1103.29844358=T
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
Properties=species:S:1:pos:R:3 1943=T -1212.06214981=T Molecule=T pbc="F F F" N=C1CCO1C=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
Properties=species:S:1:pos:R:3 pbc="F F F" -1335.25480876=T Molecule=T O=CC1CC=OC1 1944=T
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
Properties=species:S:1:pos:R:3 -1228.81163256=T Molecule=T pbc="F F F" O=CC1CC=ON1 1945=T
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
Properties=species:S:1:pos:R:3 1946=T Molecule=T pbc="F F F" O=CC1CC=OO1 -1162.67087950=T
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
Properties=species:S:1:pos:R:3 -1223.80787205=T pbc="F F F" Molecule=T 1947=T O=CN1CC=OC1
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
Properties=species:S:1:pos:R:3 CC1CCC1C#C=T 1948=T Molecule=T -1660.42582304=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1949=T Molecule=T -1578.85963222=T pbc="F F F" CC1CCC1C#N=T
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
Properties=species:S:1:pos:R:3 -1452.97558515=T CC1CCN1C#N=T Molecule=T 1950=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCO1C#C=T 1951=T pbc="F F F" -1473.02263016=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1389.67619497=T CC1CCO1C#N=T Molecule=T pbc="F F F" 1952=T
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
Properties=species:S:1:pos:R:3 CN1CCC1C#N=T pbc="F F F" Molecule=T -1449.90329879=T 1953=T
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
Properties=species:S:1:pos:R:3 1954=T pbc="F F F" Molecule=T -1474.03919550=T OC1CCC1C#C=T
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
Properties=species:S:1:pos:R:3 1955=T OC1CCC1C#N=T Molecule=T -1392.23266855=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCC1C=O -1635.37062496=T 1956=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1448.85535798=T CC1CCO1C=O 1957=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CNC1C=O Molecule=T -1528.23091324=T pbc="F F F" 1958=T
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
Properties=species:S:1:pos:R:3 1959=T -1448.89928364=T OC1CCC1C=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 1960=T OC1CNC1C=O Molecule=T pbc="F F F" -1340.16381534=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1522.09826320=T CN=C1CCCO1 1961=T
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
Properties=species:S:1:pos:R:3 -1526.14569927=T Molecule=T pbc="F F F" 1962=T CCC1CC=NO1=T
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
Properties=species:S:1:pos:R:3 CCC1CC=OC1=T -1643.57217372=T Molecule=T pbc="F F F" 1963=T
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
Properties=species:S:1:pos:R:3 1964=T -1539.30018027=T Molecule=T pbc="F F F" CCC1CC=ON1=T
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
Properties=species:S:1:pos:R:3 1965=T -1477.41896150=T pbc="F F F" CCC1CC=OO1=T Molecule=T
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
Properties=species:S:1:pos:R:3 1966=T Molecule=T -1513.85969138=T pbc="F F F" CCN1CC=OC1=T
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
Properties=species:S:1:pos:R:3 -1450.87091839=T 1967=T Molecule=T pbc="F F F" COC1CC=OC1=T
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
Properties=species:S:1:pos:R:3 1968=T OCC1CC=NO1=T -1337.32621752=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 1969=T OCC1CC=OC1=T -1454.49290305=T
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
Properties=species:S:1:pos:R:3 -1350.00190880=T Molecule=T OCC1CC=ON1=T pbc="F F F" 1970=T
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
Properties=species:S:1:pos:R:3 -1288.48966559=T OCC1CC=OO1=T Molecule=T pbc="F F F" 1971=T
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
Properties=species:S:1:pos:R:3 CC1CCCOC1=T -1754.62566200=T Molecule=T 1972=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1973=T pbc="F F F" Molecule=T -1571.88611949=T CC1CCCOO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1974=T Molecule=T CCC1CCCC1=T -1943.84172974=T
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
Properties=species:S:1:pos:R:3 -1759.96325754=T 1975=T Molecule=T CCC1CCCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1976=T -1757.30324490=T Molecule=T CCC1CCOC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1977=T -1752.20661299=T COC1CCCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1564.82475544=T Molecule=T pbc="F F F" COC1CCOC1=T 1978=T
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
Properties=species:S:1:pos:R:3 COC1CNCC1=T pbc="F F F" Molecule=T -1621.08035182=T 1979=T
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
Properties=species:S:1:pos:R:3 -1568.10725747=T pbc="F F F" Molecule=T OCC1CCOC1=T 1980=T
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
Properties=species:S:1:pos:R:3 -1515.22013191=T CC=NOC1CC1=T Molecule=T pbc="F F F" 1981=T
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
Properties=species:S:1:pos:R:3 1982=T CC=OCC1CC1=T -1638.35066743=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OCC1CN1=T -1513.09224730=T Molecule=T 1983=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 1984=T Molecule=T -1451.20098837=T CC=OCC1CO1=T
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
Properties=species:S:1:pos:R:3 CC=OCN1CC1=T 1985=T Molecule=T pbc="F F F" -1509.28138230=T
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
Properties=species:S:1:pos:R:3 1986=T CC=ONC1CC1=T -1532.00601021=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1987=T Molecule=T pbc="F F F" CC=OOC1CC1=T -1466.94645597=T
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
Properties=species:S:1:pos:R:3 -1534.27320192=T NC=OCC1CC1=T Molecule=T pbc="F F F" 1988=T
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
Properties=species:S:1:pos:R:3 -1409.85062440=T NC=OCC1CN1=T Molecule=T pbc="F F F" 1989=T
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
Properties=species:S:1:pos:R:3 -1348.08612239=T 1990=T Molecule=T NC=OCC1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1991=T NC=OCN1CC1=T Molecule=T pbc="F F F" -1406.79841835=T
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
Properties=species:S:1:pos:R:3 NC=ONC1CC1=T 1992=T Molecule=T -1420.52581549=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1993=T -1357.38581272=T Molecule=T NC=OOC1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 1995=T CCCCC1CC1=T -1939.76793826=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1752.59315883=T Molecule=T pbc="F F F" CCCCC1CO1=T 1996=T
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
Properties=species:S:1:pos:R:3 -1811.81750251=T CCCCN1CC1=T Molecule=T pbc="F F F" 1997=T
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
Properties=species:S:1:pos:R:3 1998=T Molecule=T pbc="F F F" CCCOC1CC1=T -1750.64536944=T
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
Properties=species:S:1:pos:R:3 1999=T -1753.85131531=T Molecule=T pbc="F F F" CCOCC1CC1=T
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
Properties=species:S:1:pos:R:3 -1567.28145501=T 2000=T Molecule=T CCOCC1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1625.17108605=T 2001=T Molecule=T pbc="F F F" CCOCN1CC1=T
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
Properties=species:S:1:pos:R:3 2002=T C#CC12CCC1C2=T -1505.72528613=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2003=T Molecule=T pbc="F F F" C#CC12CCC1O2=T -1309.14539478=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1369.71135371=T 2004=T C#CC12CNC1C2=T
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
Properties=species:S:1:pos:R:3 N#CC12CCC1C2=T -1423.09985933=T Molecule=T pbc="F F F" 2005=T
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
Properties=species:S:1:pos:R:3 N#CC12CCC1N2=T 2006=T -1291.68368878=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1223.97353455=T Molecule=T 2007=T pbc="F F F" N#CC12CCC1O2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2008=T Molecule=T N#CC12CNC1C2=T -1286.11516976=T
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
Properties=species:S:1:pos:R:3 -1478.70159085=T 2009=T Molecule=T pbc="F F F" O=CC12CCC1C2
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2010=T O=CC12CCC1O2 -1282.60990186=T
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
Properties=species:S:1:pos:R:3 2011=T pbc="F F F" Molecule=T O=CC12CNC1C2 -1341.53115847=T
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
Properties=species:S:1:pos:R:3 CCC12CCC1C2=T -1788.21749889=T Molecule=T pbc="F F F" 2012=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1595.79297524=T Molecule=T CCC12CCC1O2=T 2013=T
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
Properties=species:S:1:pos:R:3 2014=T Molecule=T pbc="F F F" -1652.78652276=T CCC12CNC1C2=T
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
Properties=species:S:1:pos:R:3 2015=T -1597.78531780=T Molecule=T pbc="F F F" COC12CCC1C2=T
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
Properties=species:S:1:pos:R:3 -1463.79635843=T 2016=T COC12CNC1C2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2017=T Molecule=T -1598.29736553=T OCC12CCC1C2=T
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
Properties=species:S:1:pos:R:3 OCC12CCC1O2=T Molecule=T 2018=T pbc="F F F" -1406.94525556=T
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
Properties=species:S:1:pos:R:3 2019=T OCC12CNC1C2=T Molecule=T pbc="F F F" -1462.58652018=T
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
Properties=species:S:1:pos:R:3 2020=T -1380.97891373=T Molecule=T pbc="F F F" N=C1CC2CC2O1
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
Properties=species:S:1:pos:R:3 -1500.75415612=T pbc="F F F" Molecule=T 2021=T O=C1CC2CC2C1
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
Properties=species:S:1:pos:R:3 -1394.14155236=T pbc="F F F" Molecule=T O=C1CC2CC2N1 2022=T
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
Properties=species:S:1:pos:R:3 -1331.96038405=T Molecule=T pbc="F F F" O=C1CC2CC2O1 2023=T
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
Properties=species:S:1:pos:R:3 2024=T -1376.33095110=T Molecule=T pbc="F F F" O=C1CC2CN2C1
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
Properties=species:S:1:pos:R:3 2025=T Molecule=T pbc="F F F" O=C1CC2CO2C1 -1313.54674619=T
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
Properties=species:S:1:pos:R:3 -1801.38515759=T CC1CC2CC2C1=T 2026=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2CC2O1=T 2027=T Molecule=T pbc="F F F" -1616.20523076=T
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
Properties=species:S:1:pos:R:3 -1616.32257503=T CC1CC2CO2C1=T 2028=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CN1CC2CN2C1=T -1547.53686956=T Molecule=T 2029=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1484.82733829=T CN1CC2CO2C1=T Molecule=T pbc="F F F" 2030=T
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
Properties=species:S:1:pos:R:3 OC1CC2CC2C1=T pbc="F F F" Molecule=T -1615.04810330=T 2031=T
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
Properties=species:S:1:pos:R:3 -1491.50215651=T Molecule=T 2032=T pbc="F F F" OC1CC2CN2C1=T
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
Properties=species:S:1:pos:R:3 2033=T OC1CC2CO2C1=T pbc="F F F" -1429.24192201=T Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2034=T Molecule=T -1800.13390371=T CC1CCC2CC12=T
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
Properties=species:S:1:pos:R:3 CC1CCC2NC12=T 2035=T Molecule=T -1674.93133192=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2036=T CC1CCC2OC12=T -1613.11788417=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2037=T pbc="F F F" Molecule=T CC1CCN2CC12=T -1673.33055527=T
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
Properties=species:S:1:pos:R:3 CC1COC2CC12=T Molecule=T -1612.33977243=T pbc="F F F" 2038=T
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
Properties=species:S:1:pos:R:3 -1615.17046764=T CC1OCC2CC12=T Molecule=T pbc="F F F" 2039=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1489.71563705=T Molecule=T CC1OCC2NC12=T 2040=T
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
Properties=species:S:1:pos:R:3 -1427.42528210=T Molecule=T pbc="F F F" CC1OCC2OC12=T 2041=T
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
Properties=species:S:1:pos:R:3 2042=T Molecule=T pbc="F F F" -1487.53880670=T CC1OCN2CC12=T
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
Properties=species:S:1:pos:R:3 -1781.32305236=T CC1CC2CC1C2=T Molecule=T 2043=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1590.42965181=T 2044=T Molecule=T pbc="F F F" CC1CC2CC1O2=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC1C2=T -1600.55702713=T 2045=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2046=T -1410.46872123=T CC1OC2CC1O2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1799.25852800=T CC1CC2CCC12=T Molecule=T pbc="F F F" 2047=T
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
Properties=species:S:1:pos:R:3 -1607.40566547=T CC1CC2COC12=T Molecule=T pbc="F F F" 2048=T
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
Properties=species:S:1:pos:R:3 CC1OC2CCC12=T -1612.37052039=T Molecule=T pbc="F F F" 2049=T
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
Properties=species:S:1:pos:R:3 2050=T CC1OC2COC12=T Molecule=T pbc="F F F" -1419.74958628=T
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
Properties=species:S:1:pos:R:3 2051=T -1401.70555149=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2052=T Molecule=T -1421.92892666=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2053=T Molecule=T -1351.40188242=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2054=T O=C1CCC=CC1 -1528.75739368=T
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
Properties=species:S:1:pos:R:3 2055=T -1425.76049948=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CCN=CO1 -1242.04392473=T 2056=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1COC=NC1 2057=T -1225.06351850=T
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
Properties=species:S:1:pos:R:3 2058=T -1243.00840678=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2059=T -1312.72596381=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2060=T -1532.54504084=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2061=T pbc="F F F" Molecule=T -1416.15332951=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2062=T Molecule=T -1403.89681456=T 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
Properties=species:S:1:pos:R:3 2063=T Molecule=T pbc="F F F" O=C1COCC=C1 -1337.38771345=T
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
Properties=species:S:1:pos:R:3 2064=T Molecule=T pbc="F F F" O=C1NCCC=C1 -1422.78108452=T
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
Properties=species:S:1:pos:R:3 -1354.46538365=T pbc="F F F" Molecule=T 2065=T O=C1OCCC=C1
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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
Properties=species:S:1:pos:R:3 -1535.92606186=T Molecule=T pbc="F F F" 2066=T 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
Properties=species:S:1:pos:R:3 N=C1CCOCO1 -1347.70522414=T Molecule=T pbc="F F F" 2067=T
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
Properties=species:S:1:pos:R:3 2068=T -1407.78423572=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2069=T -1342.03693111=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1349.66368119=T 2070=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2071=T -1662.18661461=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2072=T Molecule=T pbc="F F F" O=C1CCCCN1 -1554.58254588=T
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
Properties=species:S:1:pos:R:3 2073=T -1484.79408029=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1533.87222337=T Molecule=T pbc="F F F" O=C1CCCNC1 2074=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CCCOC1 -1467.86387481=T 2075=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2076=T O=C1CCOCC1 -1470.33688963=T
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
Properties=species:S:1:pos:R:3 2077=T Molecule=T pbc="F F F" O=C1CCOCO1 -1296.25697779=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2078=T Molecule=T -1426.79840014=T 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
Properties=species:S:1:pos:R:3 -1356.68864970=T 2079=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1361.10945391=T 2080=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2081=T Molecule=T -1291.08504475=T 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
Properties=species:S:1:pos:R:3 2082=T pbc="F F F" Molecule=T O=C1COCOC1 -1277.57100083=T
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
Properties=species:S:1:pos:R:3 2083=T Molecule=T pbc="F F F" O=C1NCCCN1 -1441.69045486=T
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
Properties=species:S:1:pos:R:3 -1373.47452799=T pbc="F F F" Molecule=T O=C1NCCCO1 2084=T
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
Properties=species:S:1:pos:R:3 -1303.30767419=T Molecule=T pbc="F F F" O=C1OCCCO1 2085=T
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
Properties=species:S:1:pos:R:3 2086=T -1833.62408407=T Molecule=T pbc="F F F" 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 
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H      -0.99359664      -2.48802001      -1.64525273 
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H       1.03386631      -0.57588216       1.74053386 
H      -0.65219985      -0.20840350       2.00635344 
17
Properties=species:S:1:pos:R:3 CC1=CCCOC1 pbc="F F F" Molecule=T 2087=T -1641.44868168=T
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 
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H      -0.86237109       1.89526016       0.61841908 
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H       0.23976532      -3.79364983       0.16177073 
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H       1.00165094      -0.57322817       1.75765543 
H      -0.73520215      -0.32842934       1.96122458 
17
Properties=species:S:1:pos:R:3 -1641.55284825=T 2088=T CC1=CCOCC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NCCCO1 -1537.29214997=T 2089=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=CCO1 -1641.25791880=T Molecule=T 2090=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2091=T Molecule=T pbc="F F F" CC1CCC=CC1 -1830.96532645=T
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
Properties=species:S:1:pos:R:3 -1534.66163028=T CC1CCN=CO1 Molecule=T pbc="F F F" 2092=T
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
Properties=species:S:1:pos:R:3 CC1COC=NC1 Molecule=T pbc="F F F" 2093=T -1531.82968005=T
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
Properties=species:S:1:pos:R:3 2094=T OC1CCC=CC1 Molecule=T pbc="F F F" -1644.49022007=T
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
Properties=species:S:1:pos:R:3 2095=T -1343.63268769=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1CCCC=C1 2096=T Molecule=T -1830.50787205=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOC=N1 2097=T Molecule=T -1532.99873019=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCC=C1 Molecule=T 2098=T pbc="F F F" -1638.29356407=T
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
Properties=species:S:1:pos:R:3 CC1OCCC=C1 2099=T Molecule=T -1640.87262798=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CCCC=C1 -1643.99260506=T 2100=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1449.78093444=T OC1COCC=C1 2101=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2102=T Molecule=T pbc="F F F" CC1CCCCC1=T -1964.44725817=T
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
Properties=species:S:1:pos:R:3 2103=T CC1CCCCO1=T Molecule=T pbc="F F F" -1775.73194299=T
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
Properties=species:S:1:pos:R:3 CC1CCCOC1=T Molecule=T pbc="F F F" -1773.19617722=T 2104=T
C      -0.02725874       1.55187091       0.03010825 
C       0.01791106       0.02287087      -0.00675774 
C       0.69796838      -0.51430436      -1.27725751 
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H       1.76117602      -0.12486330       1.27409690 
H       0.21916738      -0.26233570       2.14621652 
19
Properties=species:S:1:pos:R:3 -1773.29532372=T CC1CCOCC1=T Molecule=T pbc="F F F" 2105=T
C      -0.02718251       1.56635566       0.01077972 
C       0.02712075       0.03741089       0.00222703 
C       0.71894776      -0.51420435      -1.25568901 
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C       0.73374460      -0.52768243       1.24585175 
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H      -0.55429591       1.95009332      -0.86946353 
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H       1.43212521      -2.45257820       1.99577397 
H       1.74193073      -0.09880110       1.31990510 
H       0.19440576      -0.24786342       2.15920797 
17
Properties=species:S:1:pos:R:3 -1588.29737463=T pbc="F F F" Molecule=T 2106=T CC1CCOCO1=T
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 
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H       1.72089143      -0.05912941      -1.35353862 
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H      -0.19978038      -2.30041898       1.19335296 
H       1.36566711      -2.13038326       2.07483371 
17
Properties=species:S:1:pos:R:3 -1583.16309216=T 2107=T Molecule=T pbc="F F F" CC1COCCO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2108=T Molecule=T CC1COCOC1=T -1585.55766829=T
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
Properties=species:S:1:pos:R:3 2109=T Molecule=T pbc="F F F" CC1OCCCO1=T -1590.26587184=T
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 
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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
Properties=species:S:1:pos:R:3 2110=T -1778.14032433=T OC1CCCCC1=T Molecule=T pbc="F F F"
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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 
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H       0.30205916      -0.10328580       2.12937691 
H       1.32702361      -2.43670595       0.40888604 
H       1.28971958      -2.39926860       2.16482620 
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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
Properties=species:S:1:pos:R:3 2111=T -1586.00884760=T Molecule=T pbc="F F F" OC1CCCOC1=T
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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 
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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
Properties=species:S:1:pos:R:3 -1586.61564926=T 2112=T Molecule=T pbc="F F F" OC1CCOCC1=T
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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 
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H      -2.40206086      -2.45238167       0.18934117 
H      -1.96530566      -0.09846208       0.83929920 
H      -1.92361703      -0.21751726      -0.92531835 
15
Properties=species:S:1:pos:R:3 -1397.39393393=T OC1COCOC1=T 2113=T Molecule=T pbc="F F F"
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C       0.02052317       0.00406732       0.00345755 
C       0.74228159      -0.54790082       1.24178902 
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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
Properties=species:S:1:pos:R:3 2114=T -1168.73701354=T Molecule=T pbc="F F F" 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 
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H       2.07559778      -0.50953095      -0.01255890 
H       1.45924857      -2.91572443      -0.02074926 
H      -1.19516339      -3.19136967      -0.00479462 
11
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2115=T O=C1CC=CC1=O -1221.75215103=T
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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 
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H      -1.31329550       4.37623623       0.04456386 
H       1.28368630       4.40200720       0.01021772 
10
Properties=species:S:1:pos:R:3 pbc="F F F" -1115.76580171=T Molecule=T O=C1NC=CC1=O 2116=T
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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 
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H      -1.46513029       4.11500506       0.04416641 
H       1.17709871       4.41798529       0.01180691 
13
Properties=species:S:1:pos:R:3 -1296.16724394=T N=C1NCCC1=O Molecule=T pbc="F F F" 2117=T
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C       0.01345672       0.04424991       0.00039740 
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H      -1.18998507      -2.97238842       0.64787089 
12
Properties=species:S:1:pos:R:3 2118=T -1229.80498004=T Molecule=T pbc="F F F" N=C1OCCC1=O
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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 
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H      -1.10478179      -2.53976707       1.21685679 
11
Properties=species:S:1:pos:R:3 2119=T Molecule=T pbc="F F F" -1109.38905049=T N=C1OCOC1=N
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C      -0.03195905       0.04489810       0.03201377 
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C      -1.22150430      -0.85943024       0.03552845 
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10
Properties=species:S:1:pos:R:3 2120=T N=C1OCOC1=O Molecule=T pbc="F F F" -1057.36412294=T
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H       1.05330935      -2.62651498       0.88463732 
13
Properties=species:S:1:pos:R:3 2121=T Molecule=T pbc="F F F" O=C1CCCC1=O -1350.96952840=T
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12
Properties=species:S:1:pos:R:3 -1246.19238983=T Molecule=T pbc="F F F" O=C1CCNC1=O 2122=T
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Properties=species:S:1:pos:R:3 -1176.68944104=T 2123=T Molecule=T pbc="F F F" O=C1CCOC1=O
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12
Properties=species:S:1:pos:R:3 -1221.12087650=T pbc="F F F" Molecule=T 2124=T O=C1CNCC1=O
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C       1.17032297       2.16946576      -0.04511905 
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11
Properties=species:S:1:pos:R:3 2125=T Molecule=T pbc="F F F" O=C1COCC1=O -1154.29237307=T
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
Properties=species:S:1:pos:R:3 -1003.92729909=T Molecule=T pbc="F F F" O=C1OCOC1=O 2126=T
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
Properties=species:S:1:pos:R:3 -1834.05957564=T CC1=CCCCC1 Molecule=T pbc="F F F" 2127=T
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
Properties=species:S:1:pos:R:3 2128=T -1643.07518622=T CC1=CCCOC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 2129=T -1536.95203984=T CC1=CCCC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1428.33203328=T CC1=CCNC1=O Molecule=T pbc="F F F" 2130=T
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
Properties=species:S:1:pos:R:3 CC1=CCOC1=N -1412.88839774=T Molecule=T pbc="F F F" 2131=T
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
Properties=species:S:1:pos:R:3 2132=T CC1=CCOC1=O pbc="F F F" -1362.16492483=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1305.81457452=T Molecule=T 2133=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1527.69376513=T 2134=T Molecule=T CC1C=CCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C=CNC1=O 2135=T Molecule=T pbc="F F F" -1422.90282136=T
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
Properties=species:S:1:pos:R:3 2136=T -1361.72504070=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1312.25344918=T 2137=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1N=COC1=O Molecule=T pbc="F F F" 2138=T -1245.17582449=T
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
Properties=species:S:1:pos:R:3 CN1C=CCC1=O Molecule=T pbc="F F F" -1421.35789304=T 2139=T
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
Properties=species:S:1:pos:R:3 -1359.97742682=T CN1C=NCC1=N Molecule=T pbc="F F F" 2140=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CN1C=NCC1=O Molecule=T -1309.40894875=T 2141=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1339.06630128=T Molecule=T 2142=T 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
Properties=species:S:1:pos:R:3 2143=T pbc="F F F" Molecule=T -1231.26393956=T 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
Properties=species:S:1:pos:R:3 -1532.47977986=T 2144=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2145=T CN1CC=CC1=O Molecule=T -1421.89755119=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC=CC1=O 2146=T Molecule=T pbc="F F F" -1344.94920255=T
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
Properties=species:S:1:pos:R:3 2147=T -1641.08284366=T Molecule=T CC1C=CCC1O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=CC1C Molecule=T pbc="F F F" -1825.93646557=T 2148=T
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
Properties=species:S:1:pos:R:3 CC1CC=CC1O Molecule=T pbc="F F F" 2149=T -1641.15375223=T
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
Properties=species:S:1:pos:R:3 CC1OC=NC1C 2150=T Molecule=T pbc="F F F" -1534.66225779=T
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
Properties=species:S:1:pos:R:3 OC1CC=CC1O -1456.39613927=T Molecule=T 2151=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1645.15977268=T CC1=CCCC1O Molecule=T pbc="F F F" 2152=T
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
Properties=species:S:1:pos:R:3 -1830.93834354=T Molecule=T pbc="F F F" CC1CCC=C1C 2153=T
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
Properties=species:S:1:pos:R:3 2154=T CC1OCC=C1C Molecule=T pbc="F F F" -1642.61961435=T
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
Properties=species:S:1:pos:R:3 -1661.66013416=T 2155=T Molecule=T CC1CCCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 2156=T Molecule=T -1555.69951274=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1CCOC1=N 2157=T Molecule=T pbc="F F F" -1538.10540224=T
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
Properties=species:S:1:pos:R:3 -1488.89297214=T 2158=T CC1CCOC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1COCC1=O -1468.79384385=T Molecule=T 2159=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCC1=O Molecule=T 2160=T pbc="F F F" -1470.44105620=T
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
Properties=species:S:1:pos:R:3 CC1OCOC1=N 2161=T Molecule=T -1350.79445325=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCOC1=O Molecule=T -1299.61352594=T pbc="F F F" 2162=T
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
Properties=species:S:1:pos:R:3 CN1CCCC1=O -1553.64316421=T Molecule=T pbc="F F F" 2163=T
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
Properties=species:S:1:pos:R:3 2164=T Molecule=T pbc="F F F" -1438.93631580=T 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
Properties=species:S:1:pos:R:3 2165=T -1372.92169215=T Molecule=T CN1CCOC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1365.40914879=T 2166=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1CCCC1=O 2167=T Molecule=T pbc="F F F" -1474.87943068=T
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
Properties=species:S:1:pos:R:3 -1369.04556616=T Molecule=T 2168=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1CCOC1=N 2169=T -1352.73596755=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CCOC1=O 2170=T Molecule=T -1301.05052263=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1346.31717319=T 2171=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2172=T -1280.27556664=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1957.80318791=T 2173=T CC1CCCC1C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1773.55385762=T Molecule=T CC1CCCC1O=T 2174=T
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
Properties=species:S:1:pos:R:3 -1771.46550611=T Molecule=T pbc="F F F" CC1CCOC1C=T 2175=T
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
Properties=species:S:1:pos:R:3 2176=T pbc="F F F" Molecule=T CC1COCC1C=T -1767.99098618=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1COCC1O=T Molecule=T 2177=T -1582.97797686=T
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
Properties=species:S:1:pos:R:3 -1585.43530394=T 2178=T Molecule=T CC1OCCC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCOC1C=T 2179=T Molecule=T pbc="F F F" -1586.97395716=T
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
Properties=species:S:1:pos:R:3 -1588.68454798=T 2180=T Molecule=T OC1CCCC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1397.36883355=T 2181=T Molecule=T pbc="F F F" OC1COCC1O=T
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
Properties=species:S:1:pos:R:3 2182=T CC1COCC1=O -1457.26398486=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 2183=T -1644.15324749=T Molecule=T pbc="F F F" CC1CC=OC1C=T
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
Properties=species:S:1:pos:R:3 CC1CC=OC1O=T Molecule=T pbc="F F F" -1456.95964277=T 2184=T
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
Properties=species:S:1:pos:R:3 -1539.42505466=T Molecule=T pbc="F F F" 2185=T CC1CC=ON1C=T
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
Properties=species:S:1:pos:R:3 -1516.03024663=T Molecule=T 2186=T pbc="F F F" CC1NCCC1=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
Properties=species:S:1:pos:R:3 2187=T Molecule=T -1539.93145480=T pbc="F F F" CC1NC=OC1C=T
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
Properties=species:S:1:pos:R:3 2188=T Molecule=T -1351.71814719=T pbc="F F F" CC1NC=OC1O=T
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
Properties=species:S:1:pos:R:3 -1526.78450391=T CC1OC=NC1C=T 2189=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2190=T -1404.06122204=T CC1OC=NC1N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1338.70171828=T 2191=T Molecule=T CC1OC=NC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1477.84190288=T 2192=T Molecule=T CC1OC=OC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2193=T Molecule=T CC1OC=OC1N=T pbc="F F F" -1354.65928407=T
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
Properties=species:S:1:pos:R:3 2194=T pbc="F F F" Molecule=T -1288.35663358=T CC1OC=OC1O=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1269.56460751=T Molecule=T 2195=T OC1CC=OC1O=T
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
Properties=species:S:1:pos:R:3 -1645.64546501=T CC1CCCC1=O Molecule=T pbc="F F F" 2196=T
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
Properties=species:S:1:pos:R:3 CC1CCOC1=O -1457.23135437=T Molecule=T pbc="F F F" 2197=T
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
Properties=species:S:1:pos:R:3 2198=T -1537.86381110=T CC1CNCC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2199=T -1521.07793280=T CC1NCCC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 2200=T CC1OCCC1=O Molecule=T pbc="F F F" -1457.94671516=T
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
Properties=species:S:1:pos:R:3 2201=T Molecule=T -1348.37728678=T pbc="F F F" CN1CCOC1=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
Properties=species:S:1:pos:R:3 OC1CCOC1=O -1268.60702806=T 2202=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1570.54262172=T CC1COCC1O=T 2203=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2204=T CC1CCCC1C=T Molecule=T pbc="F F F" -1942.97200161=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CCCC1O=T Molecule=T 2205=T -1757.13256233=T
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
Properties=species:S:1:pos:R:3 -1757.13005229=T pbc="F F F" Molecule=T CC1CCOC1C=T 2206=T
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
Properties=species:S:1:pos:R:3 -1573.52329169=T CC1CCOC1O=T Molecule=T pbc="F F F" 2207=T
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
Properties=species:S:1:pos:R:3 2208=T -1759.05525134=T Molecule=T pbc="F F F" CC1OCCC1C=T
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
Properties=species:S:1:pos:R:3 2209=T CC1OCCC1O=T Molecule=T pbc="F F F" -1573.40029984=T
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
Properties=species:S:1:pos:R:3 -1388.85164753=T 2210=T Molecule=T pbc="F F F" OC1CCOC1O=T
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
Properties=species:S:1:pos:R:3 CC12CCC1CC2=T 2211=T -1802.24233553=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2212=T CC12CCC1CO2=T pbc="F F F" -1617.20359832=T Molecule=T
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
Properties=species:S:1:pos:R:3 2213=T -1614.73309354=T CC12CCC1OC2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC12COC1CO2=T -1427.69824872=T Molecule=T pbc="F F F" 2214=T
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
Properties=species:S:1:pos:R:3 OC12CCC1CC2=T -1616.77438185=T Molecule=T pbc="F F F" 2215=T
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
Properties=species:S:1:pos:R:3 OC12CCC1OC2=T -1427.89654171=T Molecule=T 2216=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1615.15164236=T 2217=T CC12CCC1C2O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1422.07576388=T 2218=T Molecule=T pbc="F F F" CC12COC1C2O=T
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
Properties=species:S:1:pos:R:3 -1424.93783457=T 2219=T Molecule=T pbc="F F F" CC12OCC1C2O=T
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
Properties=species:S:1:pos:R:3 CC1C2CCC12C=T -1801.13164377=T Molecule=T pbc="F F F" 2220=T
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
Properties=species:S:1:pos:R:3 CC1C2CCC12O=T -1613.65628729=T Molecule=T pbc="F F F" 2221=T
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
Properties=species:S:1:pos:R:3 2222=T Molecule=T CC1C2COC12C=T pbc="F F F" -1611.57860344=T
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
Properties=species:S:1:pos:R:3 CC1C2OCC12C=T Molecule=T 2223=T pbc="F F F" -1608.89349042=T
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
Properties=species:S:1:pos:R:3 CC1C2OCC12O=T 2224=T Molecule=T pbc="F F F" -1420.58480138=T
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
Properties=species:S:1:pos:R:3 -1427.59282713=T OC1C2CCC12O=T 2225=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2226=T OC1C2OCC12O=T -1233.21047393=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2227=T -1687.86430208=T Molecule=T CC12CC1C=CC2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1N=CO2 -1392.79115198=T Molecule=T pbc="F F F" 2228=T
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
Properties=species:S:1:pos:R:3 CC12CC=CC1N2 Molecule=T pbc="F F F" -1565.34056822=T 2229=T
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
Properties=species:S:1:pos:R:3 -1502.29092681=T 2230=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2231=T OC12CC1C=CC2 Molecule=T -1499.94278638=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1687.91199280=T 2232=T Molecule=T CC12CC1CC=C2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1OC=N2 2233=T Molecule=T pbc="F F F" -1391.86243796=T
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
Properties=species:S:1:pos:R:3 -1563.23778399=T CC12NC1CC=C2 Molecule=T 2234=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2235=T -1502.52875290=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC12CC1CC=C2 -1499.62338406=T Molecule=T pbc="F F F" 2236=T
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
Properties=species:S:1:pos:R:3 CC12CC1CCC2=T pbc="F F F" Molecule=T -1821.83569119=T 2237=T
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
Properties=species:S:1:pos:R:3 CC12CC1CCO2=T 2238=T Molecule=T -1631.40476512=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2239=T CC12CC1COC2=T Molecule=T -1632.08875044=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1OCC2=T 2240=T Molecule=T pbc="F F F" -1629.14698605=T
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
Properties=species:S:1:pos:R:3 -1440.35950728=T CC12CC1OCO2=T 2241=T pbc="F F F" Molecule=T
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 
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H       2.35284185      -1.61205128      -1.38932131 
H       0.76773818      -2.41822468      -1.13707254 
17
Properties=species:S:1:pos:R:3 CC12CCCC1O2=T Molecule=T pbc="F F F" 2242=T -1639.66906482=T
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
Properties=species:S:1:pos:R:3 -1510.13793272=T CC12COCC1N2=T Molecule=T pbc="F F F" 2243=T
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
Properties=species:S:1:pos:R:3 2244=T -1446.26750893=T Molecule=T pbc="F F F" CC12COCC1O2=T
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
Properties=species:S:1:pos:R:3 OC12CC1CCC2=T 2245=T -1634.35468713=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1443.44434383=T OC12CC1COC2=T 2246=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CC1OCC2=T -1440.87908512=T 2247=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1CC2=O 2248=T -1504.44328429=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1390.53651046=T CC12CC1NC2=O Molecule=T 2249=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1OC2=N Molecule=T pbc="F F F" -1375.96762311=T 2250=T
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
Properties=species:S:1:pos:R:3 CC12CC1OC2=O -1326.27389324=T Molecule=T pbc="F F F" 2251=T
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
Properties=species:S:1:pos:R:3 2252=T Molecule=T -1377.65813362=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2253=T -1376.12136293=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC12OC1CC2=O 2254=T Molecule=T -1313.70299605=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2255=T NC12CC1OC2=N Molecule=T -1254.09587159=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2256=T NC12CC1OC2=O Molecule=T -1204.19945616=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2257=T OC12CC1CC2=O -1314.76787962=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1200.12440967=T Molecule=T OC12CC1NC2=O pbc="F F F" 2258=T
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
Properties=species:S:1:pos:R:3 -1185.45888587=T pbc="F F F" Molecule=T OC12CC1OC2=N 2259=T
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
Properties=species:S:1:pos:R:3 OC12CC1OC2=O 2260=T Molecule=T -1135.40496556=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2261=T Molecule=T CC12CC1CC2O=T -1616.31504491=T
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
Properties=species:S:1:pos:R:3 2262=T CC12CN1CC2O=T Molecule=T -1490.42723279=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2263=T CC12NC1CC2O=T Molecule=T pbc="F F F" -1494.19856470=T
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
Properties=species:S:1:pos:R:3 -1432.39390208=T CC12OC1CC2O=T Molecule=T pbc="F F F" 2264=T
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
Properties=species:S:1:pos:R:3 -1802.01141204=T Molecule=T pbc="F F F" CC1CC2CC12C=T 2265=T
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
Properties=species:S:1:pos:R:3 2266=T CC1CC2CC12O=T -1614.62704444=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CC2OC12C=T -1617.44330694=T Molecule=T 2267=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1611.80136930=T 2268=T Molecule=T CC1OC2CC12C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2269=T Molecule=T -1423.22912628=T CC1OC2CC12O=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2270=T OC1CC2CC12O=T -1428.94008996=T
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
Properties=species:S:1:pos:R:3 C#CCC1CCC1=T 2271=T Molecule=T pbc="F F F" -1658.67005154=T
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
Properties=species:S:1:pos:R:3 C#CCC1CCO1=T Molecule=T -1470.10157358=T pbc="F F F" 2272=T
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
Properties=species:S:1:pos:R:3 C#CCC1COC1=T Molecule=T pbc="F F F" 2273=T -1467.60094834=T
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
Properties=species:S:1:pos:R:3 -1577.22183250=T 2274=T N#CCC1CCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2275=T -1387.99070454=T Molecule=T pbc="F F F" N#CCC1CCO1=T
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
Properties=species:S:1:pos:R:3 -1385.27107850=T 2276=T Molecule=T pbc="F F F" N#CCC1COC1=T
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
Properties=species:S:1:pos:R:3 N#CCN1CCC1=T -1446.87556560=T 2277=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2278=T -1318.38170665=T 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
Properties=species:S:1:pos:R:3 2279=T pbc="F F F" Molecule=T O=CCC1CCC1 -1633.38769504=T
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
Properties=species:S:1:pos:R:3 2280=T -1445.20827294=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2281=T Molecule=T pbc="F F F" O=CCC1COC1 -1441.38862281=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2282=T Molecule=T O=CCN1CCC1 -1505.34062283=T
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
Properties=species:S:1:pos:R:3 -1530.81750727=T 2283=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2284=T Molecule=T pbc="F F F" O=CNC1COC1 -1338.75631160=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2285=T O=COC1CCC1 -1461.88559210=T
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
Properties=species:S:1:pos:R:3 O=COC1COC1 pbc="F F F" Molecule=T -1268.52356930=T 2286=T
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
Properties=species:S:1:pos:R:3 CC#CC1CCC1=T -1665.66301707=T Molecule=T pbc="F F F" 2287=T
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
Properties=species:S:1:pos:R:3 2288=T -1474.98108721=T Molecule=T pbc="F F F" CC#CC1CCO1=T
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
Properties=species:S:1:pos:R:3 2289=T -1474.36487291=T Molecule=T pbc="F F F" CC#CC1COC1=T
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
Properties=species:S:1:pos:R:3 CCN=C1CCO1 2290=T Molecule=T pbc="F F F" -1518.39783986=T
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
Properties=species:S:1:pos:R:3 -1941.48856923=T 2291=T Molecule=T CCCC1CCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2292=T -1754.51710286=T pbc="F F F" CCCC1CCO1=T Molecule=T
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
Properties=species:S:1:pos:R:3 2293=T pbc="F F F" Molecule=T CCCC1COC1=T -1750.85621262=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1753.31228468=T CCOC1CCC1=T 2294=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1561.28936709=T Molecule=T CCOC1COC1=T 2295=T
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
Properties=species:S:1:pos:R:3 -1747.73184297=T pbc="F F F" Molecule=T 2296=T COCC1CCC1=T
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
Properties=species:S:1:pos:R:3 -1559.32526245=T COCC1CCO1=T 2297=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1557.07877855=T 2298=T Molecule=T COCC1COC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2299=T Molecule=T -1752.07232597=T OCCC1CCC1=T
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
Properties=species:S:1:pos:R:3 2300=T OCCC1CCO1=T Molecule=T pbc="F F F" -1565.02555847=T
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
Properties=species:S:1:pos:R:3 2301=T OCCC1COC1=T -1561.28434701=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC#CC1CC1C=T -1666.28864401=T 2302=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1478.45560714=T 2303=T Molecule=T pbc="F F F" CC#CC1CC1O=T
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
Properties=species:S:1:pos:R:3 CC#CC1CN1C=T Molecule=T 2304=T pbc="F F F" -1535.41903421=T
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
Properties=species:S:1:pos:R:3 2305=T CC#CC1NC1C=T Molecule=T pbc="F F F" -1541.25236223=T
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
Properties=species:S:1:pos:R:3 CC#CC1OC1C=T -1478.90929649=T Molecule=T pbc="F F F" 2306=T
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
Properties=species:S:1:pos:R:3 CC1CC1CC#C=T -1656.72790974=T pbc="F F F" 2307=T Molecule=T
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
Properties=species:S:1:pos:R:3 2308=T Molecule=T pbc="F F F" -1575.38071972=T CC1CC1CC#N=T
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
Properties=species:S:1:pos:R:3 2309=T -1526.20280264=T CC1CN1CC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1443.81959449=T Molecule=T CC1CN1CC#N=T 2310=T
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
Properties=species:S:1:pos:R:3 CC1NC1CC#C=T -1534.06737881=T Molecule=T pbc="F F F" 2311=T
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
Properties=species:S:1:pos:R:3 2312=T pbc="F F F" Molecule=T -1452.53758354=T CC1NC1CC#N=T
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
Properties=species:S:1:pos:R:3 CC1OC1CC#C=T -1471.35345497=T Molecule=T 2313=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2314=T Molecule=T CC1OC1CC#N=T -1388.99158214=T
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
Properties=species:S:1:pos:R:3 2315=T Molecule=T CN1CC1CC#C=T pbc="F F F" -1526.42933355=T
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
Properties=species:S:1:pos:R:3 2316=T CN1CC1CC#N=T Molecule=T pbc="F F F" -1444.33917233=T
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
Properties=species:S:1:pos:R:3 OC1CC1CC#C=T 2317=T Molecule=T -1469.42072580=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1388.28751652=T pbc="F F F" Molecule=T OC1CC1CC#N=T 2318=T
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
Properties=species:S:1:pos:R:3 -1632.18664191=T Molecule=T pbc="F F F" CC1CC1CC=O 2319=T
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
Properties=species:S:1:pos:R:3 -1527.92406111=T 2320=T Molecule=T CC1CC1NC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1OC=O 2321=T Molecule=T -1457.99126834=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2322=T CC1CN1CC=O Molecule=T pbc="F F F" -1503.03076047=T
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
Properties=species:S:1:pos:R:3 2323=T CC1NC1CC=O Molecule=T pbc="F F F" -1509.67671326=T
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
Properties=species:S:1:pos:R:3 CC1OC1CC=O Molecule=T -1446.83917005=T pbc="F F F" 2324=T
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
Properties=species:S:1:pos:R:3 -1501.43500389=T pbc="F F F" Molecule=T CN1CC1CC=O 2325=T
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
Properties=species:S:1:pos:R:3 OC1CC1CC=O -1444.32536712=T Molecule=T 2326=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2327=T OC1CC1NC=O Molecule=T pbc="F F F" -1340.37842358=T
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
Properties=species:S:1:pos:R:3 -1318.46265537=T OC1CC1OC=N 2328=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1268.03850448=T OC1CC1OC=O 2329=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2330=T -1751.07082086=T Molecule=T CC1CC1CCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2331=T -1624.07921957=T CC1CN1CCO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2332=T Molecule=T -1628.58913013=T pbc="F F F" CC1NC1CCO=T
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
Properties=species:S:1:pos:R:3 -1566.61378493=T 2333=T Molecule=T pbc="F F F" CC1OC1CCO=T
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
Properties=species:S:1:pos:R:3 2334=T pbc="F F F" Molecule=T -1940.29943878=T CCCC1CC1C=T
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
Properties=species:S:1:pos:R:3 -1752.67097000=T CCCC1CC1O=T Molecule=T 2335=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1810.05294589=T 2336=T CCCC1CN1C=T
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
Properties=species:S:1:pos:R:3 CCCC1OC1C=T -1755.99300513=T Molecule=T pbc="F F F" 2337=T
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 
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C       1.56605697      -2.65538302      -2.36087930 
C       1.98818970      -2.01374424      -3.65802750 
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H      -0.34468740       2.01793522      -0.95341712 
H      -1.10369985       1.79456074       0.62761285 
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H       1.99366648      -0.06961124      -0.54446496 
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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
Properties=species:S:1:pos:R:3 2338=T -1812.02960071=T Molecule=T CCCN1CC1C=T pbc="F F F"
C      -0.21500762       1.52457838       0.12748493 
C      -0.15378462       0.01193767      -0.09634008 
C       0.91651426      -0.39334370      -1.11185072 
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C       0.14777765      -2.45221532      -2.30232330 
C       1.63640552      -2.45961407      -2.39302097 
C       2.36767680      -1.66802992      -3.45619782 
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H      -0.98810829       1.78651490       0.85612547 
H       0.04842474      -0.50653883       0.84746255 
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H       1.90149625      -0.05955552      -0.76024447 
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H      -0.37917727      -1.78401971      -2.98481995 
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H       1.80171921      -0.79760541      -3.79602662 
H       3.34084093      -1.31985919      -3.09190798 
H       2.55210262      -2.30327229      -4.32916948 
19
Properties=species:S:1:pos:R:3 2339=T CCOC1CC1C=T Molecule=T pbc="F F F" -1750.56316570=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1561.75497911=T Molecule=T 2340=T CCOC1CC1O=T
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
Properties=species:S:1:pos:R:3 2341=T Molecule=T -1620.73961418=T pbc="F F F" CN1CC1CCO=T
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
Properties=species:S:1:pos:R:3 COCC1CC1C=T Molecule=T -1745.98799416=T pbc="F F F" 2342=T
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 
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H      -0.38975580       1.84433236      -1.01664600 
H      -1.06095972       1.61099576       0.61992968 
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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
Properties=species:S:1:pos:R:3 -1558.45490682=T pbc="F F F" Molecule=T COCC1CC1O=T 2343=T
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
Properties=species:S:1:pos:R:3 2344=T COCC1CN1C=T -1616.09102403=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 2345=T -1623.04822152=T Molecule=T COCC1NC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2346=T Molecule=T -1560.40144119=T COCC1OC1C=T
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
Properties=species:S:1:pos:R:3 -1563.25974682=T 2347=T Molecule=T pbc="F F F" OCCC1CC1O=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC=OC1CCC1=T Molecule=T 2348=T -1641.66266241=T
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 
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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
Properties=species:S:1:pos:R:3 2349=T CC=OC1CCO1=T -1452.02490830=T Molecule=T pbc="F F F"
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 
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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 
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H      -0.66685060      -3.24102986      -0.39123778 
15
Properties=species:S:1:pos:R:3 -1449.73261621=T 2350=T Molecule=T CC=OC1COC1=T pbc="F F F"
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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 
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H      -1.32369881      -2.61284141      -1.73646664 
16
Properties=species:S:1:pos:R:3 -1532.18171286=T 2351=T Molecule=T pbc="F F F" CC=ON1CCC1=T
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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 
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H      -3.01845581       0.26933601       0.54792443 
H      -2.66080006       0.36677475      -1.19286059 
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H      -0.89012948      -2.53764506      -1.06592359 
H      -1.21118330      -2.70406813       0.67387610 
16
Properties=species:S:1:pos:R:3 2352=T NC=OC1CCC1=T -1536.80520262=T Molecule=T pbc="F F F"
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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 
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H       0.17965598      -2.39609151      -0.24615290 
H      -1.22700703      -2.62098197       0.82780893 
14
Properties=species:S:1:pos:R:3 2353=T Molecule=T NC=OC1CCO1=T pbc="F F F" -1349.64234587=T
N       0.48349433       0.06263868       0.82150233 
C      -0.15939077       0.54243730      -0.27128063 
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C      -1.41430507      -0.24313834      -0.64193347 
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C      -1.56600153      -2.29953523      -0.91836556 
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H      -2.49992199      -2.85023459      -1.07423595 
H      -0.74665424      -3.01515221      -0.78514459 
14
Properties=species:S:1:pos:R:3 -1344.96740033=T pbc="F F F" Molecule=T NC=OC1COC1=T 2354=T
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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 
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C      -1.06659823      -2.19680344       0.03215907 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T NC=ON1CCC1=T -1421.61015185=T 2355=T
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
Properties=species:S:1:pos:R:3 -1942.24220810=T Molecule=T CCCC1CCC1=T pbc="F F F" 2358=T
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
Properties=species:S:1:pos:R:3 -1754.38595338=T 2359=T Molecule=T pbc="F F F" CCCC1CCO1=T
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
Properties=species:S:1:pos:R:3 -1751.67573998=T Molecule=T pbc="F F F" CCCC1COC1=T 2360=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCOC1CCC1=T 2361=T -1756.02626313=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1571.43807773=T Molecule=T 2362=T CCOC1CCO1=T
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
Properties=species:S:1:pos:R:3 2363=T CCOC1COC1=T Molecule=T pbc="F F F" -1565.49995562=T
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
Properties=species:S:1:pos:R:3 -1941.07190294=T 2364=T Molecule=T pbc="F F F" CCCC1CC1C=T
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
Properties=species:S:1:pos:R:3 -1753.80676214=T 2365=T Molecule=T CCCC1CC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2366=T Molecule=T pbc="F F F" -1810.69363305=T CCCC1CN1C=T
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
Properties=species:S:1:pos:R:3 2367=T -1756.82759272=T CCCC1OC1C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1814.11418717=T Molecule=T CCCN1CC1C=T pbc="F F F" 2368=T
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
Properties=species:S:1:pos:R:3 -1755.02789557=T CCOC1CC1C=T Molecule=T pbc="F F F" 2369=T
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
Properties=species:S:1:pos:R:3 2370=T pbc="F F F" Molecule=T -1565.50811325=T CCOC1CC1O=T
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
Properties=species:S:1:pos:R:3 CCOC1CN1C=T Molecule=T 2371=T pbc="F F F" -1624.74375210=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCOC1NC1C=T 2372=T -1631.98772141=T
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
Properties=species:S:1:pos:R:3 -1569.56307944=T Molecule=T pbc="F F F" CCOC1OC1C=T 2373=T
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
Properties=species:S:1:pos:R:3 2374=T CC=OC1CC1O=T Molecule=T pbc="F F F" -1459.46277804=T
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
Properties=species:S:1:pos:R:3 2375=T pbc="F F F" Molecule=T -1644.28376946=T CC1CC1CC=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
Properties=species:S:1:pos:R:3 -1538.68333847=T CC1CC1CN=O 2376=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1524.92707589=T 2377=T Molecule=T pbc="F F F" CC1CN1CC=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
Properties=species:S:1:pos:R:3 2378=T CC1CN1CN=O Molecule=T pbc="F F F" -1416.32777714=T
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
Properties=species:S:1:pos:R:3 -1516.86106917=T CC1NC1CC=O Molecule=T 2379=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2380=T CC1NC1CN=O pbc="F F F" -1411.19537719=T Molecule=T
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
Properties=species:S:1:pos:R:3 2381=T CC1OC1CC=O Molecule=T pbc="F F F" -1453.95826498=T
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
Properties=species:S:1:pos:R:3 2382=T Molecule=T -1351.84866916=T pbc="F F F" CC1OC1CN=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
Properties=species:S:1:pos:R:3 2383=T Molecule=T CN1CC1CC=O pbc="F F F" -1511.67658594=T
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
Properties=species:S:1:pos:R:3 CN1CC1CN=O pbc="F F F" Molecule=T 2384=T -1406.63589339=T
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
Properties=species:S:1:pos:R:3 -1354.31415387=T 2385=T Molecule=T pbc="F F F" NC=OC1CC1O=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C1CC2C1CCC2=T Molecule=T -1801.66314429=T 2387=T
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
Properties=species:S:1:pos:R:3 2388=T pbc="F F F" Molecule=T -1617.57382891=T C1CC2C1CCO2=T
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
Properties=species:S:1:pos:R:3 2389=T -1611.32634464=T Molecule=T pbc="F F F" C1CC2C1COC2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1425.75108684=T Molecule=T C1CC2COC2O1=T 2390=T
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
Properties=species:S:1:pos:R:3 -1420.48251734=T Molecule=T pbc="F F F" C1OCC11COC1=T 2391=T
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
Properties=species:S:1:pos:R:3 2392=T CC1CC11CCC1=T Molecule=T pbc="F F F" -1800.96974632=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2393=T CC1CC11CCO1=T -1612.80224691=T
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
Properties=species:S:1:pos:R:3 2394=T Molecule=T pbc="F F F" CC1CC11COC1=T -1609.99790709=T
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
Properties=species:S:1:pos:R:3 -1487.99563360=T 2395=T Molecule=T CC1NC11COC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2396=T pbc="F F F" Molecule=T -1619.39235135=T CC1OC11CCC1=T
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
Properties=species:S:1:pos:R:3 2397=T CC1OC11COC1=T Molecule=T -1426.72498153=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC11COC1=T -1481.26684956=T Molecule=T pbc="F F F" 2398=T
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
Properties=species:S:1:pos:R:3 -1612.94469156=T Molecule=T pbc="F F F" OC1CC11CCC1=T 2399=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC1CC11CCO1=T Molecule=T -1424.05179120=T 2400=T
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
Properties=species:S:1:pos:R:3 OC1CC11COC1=T Molecule=T pbc="F F F" -1421.37609082=T 2401=T
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
Properties=species:S:1:pos:R:3 -1483.99651575=T 2402=T CC1C2CC1C2=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1356.69178724=T Molecule=T 2403=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2404=T Molecule=T -1287.46180508=T 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
Properties=species:S:1:pos:R:3 2405=T Molecule=T -1353.02587693=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2406=T -1298.18154934=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2407=T OC1C2NC1C2=O Molecule=T pbc="F F F" -1171.45224701=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC1C2OC1C2=O Molecule=T -1100.69741683=T 2408=T
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
Properties=species:S:1:pos:R:3 -1783.37877338=T CC1C2CC1C2C=T Molecule=T pbc="F F F" 2409=T
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
Properties=species:S:1:pos:R:3 2410=T -1598.91859991=T CC1C2CC1C2O=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 2411=T -1591.52277330=T CC1C2OC1C2C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1406.62773577=T CC1C2OC1C2O=T 2412=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1461.75193258=T 2413=T CN1C2CC1C2O=T Molecule=T pbc="F F F"
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15
Properties=species:S:1:pos:R:3 OC1C2CC1C2O=T pbc="F F F" Molecule=T 2414=T -1414.73013803=T
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14
Properties=species:S:1:pos:R:3 2415=T OC1C2NC1C2O=T Molecule=T pbc="F F F" -1289.59157221=T
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H      -1.23531027      -2.51820861       1.28034436 
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13
Properties=species:S:1:pos:R:3 -1222.34012740=T OC1C2OC1C2O=T Molecule=T pbc="F F F" 2416=T
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C      -0.59519053      -1.91982412       0.61730327 
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H       0.58195617      -3.39665005       0.20648362 
17
Properties=species:S:1:pos:R:3 CC12CC3C1CC23=T Molecule=T pbc="F F F" 2417=T -1642.33786259=T
C      -0.00647931       1.47856247      -0.01680534 
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C      -1.15973217      -1.01276387       0.26136531 
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H      -1.12241845      -0.16906954       2.35933629 
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16
Properties=species:S:1:pos:R:3 2418=T CC12CC3C1CN23=T -1513.25728229=T pbc="F F F" Molecule=T
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H      -1.14287295      -0.16944423       2.26366585 
15
Properties=species:S:1:pos:R:3 2419=T Molecule=T pbc="F F F" CC12CC3C1OC23=T -1448.70538321=T
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16
Properties=species:S:1:pos:R:3 2420=T -1512.13466785=T Molecule=T pbc="F F F" CC12CN3C1CC23=T
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C       0.02151218       0.01676850      -0.04381644 
C       0.52553026      -0.94478318      -1.11858123 
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C      -0.80394103      -1.07208844       1.77307552 
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15
Properties=species:S:1:pos:R:3 CC12NC3C1NC23=T 2421=T Molecule=T -1386.00400956=T pbc="F F F"
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C       0.01134652      -0.03638767      -0.04857369 
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H      -0.98995281      -1.94780704       2.15414827 
H      -2.17755806      -1.04662612      -0.09772091 
14
Properties=species:S:1:pos:R:3 2422=T Molecule=T -1319.64802076=T pbc="F F F" CC12NC3C1OC23=T
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H       1.41673747      -1.01484306       1.64411981 
H      -2.18880747      -1.05657651       0.02409659 
15
Properties=species:S:1:pos:R:3 -1450.73223880=T 2423=T Molecule=T pbc="F F F" CC12OC3C1CC23=T
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C       0.00429959      -0.03824794      -0.00722549 
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14
Properties=species:S:1:pos:R:3 -1320.87856683=T 2424=T Molecule=T pbc="F F F" CC12OC3C1NC23=T
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13
Properties=species:S:1:pos:R:3 CC12OC3C1OC23=T -1253.98166487=T Molecule=T 2425=T pbc="F F F"
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15
Properties=species:S:1:pos:R:3 -1457.28971275=T pbc="F F F" Molecule=T OC12CC3C1CC23=T 2426=T
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13
Properties=species:S:1:pos:R:3 -1261.62284767=T OC12CC3C1OC23=T Molecule=T pbc="F F F" 2427=T
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14
Properties=species:S:1:pos:R:3 2428=T -1328.62391621=T Molecule=T OC12CN3C1CC23=T pbc="F F F"
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17
Properties=species:S:1:pos:R:3 2429=T -1657.11320055=T Molecule=T pbc="F F F" CC12CC3CC1C23=T
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C       0.03222039      -0.02520067      -0.01288394 
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16
Properties=species:S:1:pos:R:3 CC12CC3CC1N23=T 2430=T Molecule=T pbc="F F F" -1539.91451204=T
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C       0.10135359      -0.01623502      -0.04151857 
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16
Properties=species:S:1:pos:R:3 2431=T CC12CC3CN1C23=T Molecule=T pbc="F F F" -1532.49044752=T
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15
Properties=species:S:1:pos:R:3 -1463.20963708=T 2432=T CC12CC3OC1C23=T Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 2433=T CC12CN3CC1C23=T -1524.08809573=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12OC3CC1C23=T Molecule=T -1465.94055829=T pbc="F F F" 2434=T
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
Properties=species:S:1:pos:R:3 OC12CC3CC1C23=T -1468.82835687=T Molecule=T pbc="F F F" 2435=T
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
Properties=species:S:1:pos:R:3 -1274.35940736=T pbc="F F F" Molecule=T 2436=T OC12CC3OC1C23=T
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
Properties=species:S:1:pos:R:3 2437=T -1335.36399541=T Molecule=T OC12CN3CC1C23=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1684.55105208=T C1C2CC1C=CC2 2438=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C2CC1N=CO2 2439=T -1387.77484128=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1495.25089808=T 2440=T C1C2CC=CC1O2 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1816.77921988=T C1C2CC1CCC2=T 2441=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2442=T C1C2CC1COC2=T Molecule=T pbc="F F F" -1626.26169751=T
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
Properties=species:S:1:pos:R:3 2443=T C1C2CC1OCC2=T -1625.50931365=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C1C2CC1OCO2=T pbc="F F F" Molecule=T -1436.85047433=T 2444=T
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
Properties=species:S:1:pos:R:3 C1C2CCCC1O2=T -1630.07570006=T Molecule=T pbc="F F F" 2445=T
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
Properties=species:S:1:pos:R:3 2446=T -1491.22918989=T C1C2CN1CCO2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C2COCC1O2=T -1439.36302224=T Molecule=T 2447=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1395.14933256=T 2448=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2449=T Molecule=T pbc="F F F" -1209.24839735=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2450=T O=C1CC2CC2C1 -1519.81852130=T
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
Properties=species:S:1:pos:R:3 2451=T pbc="F F F" Molecule=T -1412.46106379=T 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
Properties=species:S:1:pos:R:3 -1345.00693342=T Molecule=T pbc="F F F" O=C1CC2CC2O1 2452=T
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
Properties=species:S:1:pos:R:3 O=C1CC2CN2C1 pbc="F F F" Molecule=T -1391.16652996=T 2453=T
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
Properties=species:S:1:pos:R:3 2454=T -1396.35791580=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2455=T -1334.06944338=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1297.50383911=T 2456=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2457=T Molecule=T -1230.76820708=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2458=T O=C1OC2CC2O1 -1162.77818362=T
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
Properties=species:S:1:pos:R:3 2459=T CC1=CC2CC2C1 pbc="F F F" -1689.59685572=T Molecule=T
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
Properties=species:S:1:pos:R:3 2460=T CC1=CC2NC2C1 pbc="F F F" -1564.02028830=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CC2OC2C1 -1502.04494310=T Molecule=T 2461=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NC2CC2O1 -1395.55595870=T Molecule=T pbc="F F F" 2462=T
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
Properties=species:S:1:pos:R:3 NC1=NC2CC2O1 -1280.33706256=T Molecule=T pbc="F F F" 2463=T
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
Properties=species:S:1:pos:R:3 2464=T -1817.10866236=T CC1CC2CC2C1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CC2CC2O1=T 2465=T Molecule=T -1629.44819059=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2OC2C1=T 2466=T Molecule=T pbc="F F F" -1634.61384854=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC2O1=T 2467=T Molecule=T pbc="F F F" -1442.38259780=T
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
Properties=species:S:1:pos:R:3 2468=T CN1CC2OC2C1=T Molecule=T -1502.54318562=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2CC2C1=T -1633.48056644=T Molecule=T 2469=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2CN2C1=T Molecule=T pbc="F F F" -1506.17270039=T 2470=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1513.86659399=T Molecule=T OC1CC2NC2C1=T 2471=T
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
Properties=species:S:1:pos:R:3 -1446.46768445=T OC1CC2OC2C1=T Molecule=T 2472=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2473=T -1387.20443518=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2474=T Molecule=T pbc="F F F" O=C1CC2CC1C2 -1512.22942178=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2475=T Molecule=T O=C1CC2CC1O2 -1319.06443695=T
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
Properties=species:S:1:pos:R:3 2476=T pbc="F F F" Molecule=T -1377.34061383=T 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
Properties=species:S:1:pos:R:3 2477=T -1398.13063005=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1336.15842240=T Molecule=T pbc="F F F" O=C1OC2CC1C2 2478=T
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
Properties=species:S:1:pos:R:3 -1669.40736607=T CC1=CC2CC1C2 pbc="F F F" 2479=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CC2CC1O2 -1477.41268640=T Molecule=T pbc="F F F" 2480=T
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
Properties=species:S:1:pos:R:3 CC1CC2CC1C2=T -1812.26115171=T Molecule=T pbc="F F F" 2481=T
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
Properties=species:S:1:pos:R:3 CC1CC2CC1O2=T 2482=T Molecule=T pbc="F F F" -1623.91418458=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC1C2=T -1623.22266915=T Molecule=T 2483=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2CC1C2=T 2484=T Molecule=T -1626.32758600=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2CC1O2=T 2485=T Molecule=T pbc="F F F" -1438.74304288=T
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
Properties=species:S:1:pos:R:3 2486=T -1657.48343114=T Molecule=T pbc="F F F" CC12CC3CC1C23=T
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
Properties=species:S:1:pos:R:3 2487=T -1540.42530475=T Molecule=T pbc="F F F" CC12CC3CC1N23=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1466.31894650=T Molecule=T CC12CC3CO1C23=T 2488=T
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
Properties=species:S:1:pos:R:3 -1531.47325467=T CC12CC3C1N3C2=T Molecule=T pbc="F F F" 2489=T
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
Properties=species:S:1:pos:R:3 2490=T OC12CC3CC1C23=T Molecule=T pbc="F F F" -1471.02526752=T
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
Properties=species:S:1:pos:R:3 2491=T -1344.47794294=T OC12CC3C1N3C2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CCC#CC#C=T -1222.75177361=T 2492=T Molecule=T pbc="F F F"
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10
Properties=species:S:1:pos:R:3 -1138.51929506=T 2493=T Molecule=T C#CCC#CC#N=T pbc="F F F"
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C       1.38640624       1.98477871      -0.01691180 
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11
Properties=species:S:1:pos:R:3 -1202.36775602=T pbc="F F F" Molecule=T 2494=T O=CCC#CC#C
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C       1.37477768       2.83280506      -1.21555505 
C       1.34846511       3.46950855      -2.23342358 
C       1.39764579       2.81945484       1.22317266 
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Properties=species:S:1:pos:R:3 2495=T Molecule=T pbc="F F F" O=CCC#CC#N -1117.34524305=T
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C       1.34963660       3.47620566      -2.20116127 
C       1.37891572       2.81573569       1.24367934 
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H       2.14119497       1.28043223       0.02854346 
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9
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1029.96643202=T O=CCC#NC#N 2496=T
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C       1.35456091       2.83637061      -1.21015055 
N       1.34568088       3.45258220      -2.18640965 
C       1.37710807       2.82322543       1.21805041 
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H       2.13454570       1.28964468      -0.01151795 
11
Properties=species:S:1:pos:R:3 O=CCC=OC#C pbc="F F F" Molecule=T -1178.53620141=T 2497=T
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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 
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H       2.16367487       1.26815059       0.02601393 
H       0.81458132       3.76873893      -1.18159792 
H       1.34789037       4.21143684       3.03288539 
12
Properties=species:S:1:pos:R:3 2499=T N=CNC=NC=O Molecule=T pbc="F F F" -1172.58176406=T
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C      -0.05913033       0.00602199       0.00263994 
N      -1.27112535      -0.70433359       0.01039339 
C      -1.18742951      -2.11032028       0.00239140 
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C      -2.49012805       0.02903631       0.02581061 
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H       0.80441986      -0.66792492      -0.00890908 
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11
Properties=species:S:1:pos:R:3 N=CNC=OC=O 2500=T Molecule=T pbc="F F F" -1119.77684224=T
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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 
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H      -2.30608559       1.08583623       0.02972253 
H      -0.06784505      -2.41292121      -0.01003690 
10
Properties=species:S:1:pos:R:3 -1065.50480328=T pbc="F F F" Molecule=T O=CNC=OC=O 2501=T
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C      -0.11570399       1.14136050       0.00838640 
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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
Properties=species:S:1:pos:R:3 CNC=NCC#N=T Molecule=T 2502=T pbc="F F F" -1350.19831926=T
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 
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H      -0.42601359       1.85268919      -0.87585801 
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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
Properties=species:S:1:pos:R:3 2503=T CCCC#CC#C=T -1513.34764365=T Molecule=T pbc="F F F"
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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 
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H       4.32098414       0.58275208      -1.22498101 
H       0.44063855      -4.23715368      -1.41514418 
14
Properties=species:S:1:pos:R:3 -1430.68582130=T 2504=T Molecule=T pbc="F F F" CCCC#CC#N=T
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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 
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H       0.45309580      -0.36733828      -0.90473304 
H       0.30681375      -0.12436548       2.13967638 
H       0.50749632      -4.25636128       1.36659374 
13
Properties=species:S:1:pos:R:3 -1345.70409644=T CCCC#NC#N=T 2505=T Molecule=T pbc="F F F"
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C      -0.00705233       0.02299971       0.00637573 
C       0.74760949      -0.52589942      -1.24038565 
C       2.15147559      -0.08924740      -1.26051967 
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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 
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H      -1.01843662      -0.39309123      -0.02493027 
H       0.26768166      -0.12433179      -2.14308015 
13
Properties=species:S:1:pos:R:3 CNCC#CC#N=T 2506=T Molecule=T pbc="F F F" -1300.18895213=T
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C      -1.47836398      -0.40024281       0.37320551 
C      -1.38456684      -1.52429271      -0.57693463 
C      -1.25316670      -2.41655351      -1.37033458 
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N      -2.20836160      -1.27961608       2.74319252 
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H      -0.64721907       1.81764302      -0.98461194 
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H      -2.27116126       0.27869999       0.02757827 
H      -1.15077117      -3.21362992      -2.06554154 
12
Properties=species:S:1:pos:R:3 2507=T CNCC#NC#N=T Molecule=T pbc="F F F" -1214.93802570=T
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1315.43492219=T COCC#CC#C=T 2508=T
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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 
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H       1.53105627       0.02343116      -1.47436481 
H       2.13484206      -3.92205387      -0.19284555 
H      -1.85095990      -0.87107395      -3.80124096 
12
Properties=species:S:1:pos:R:3 -1231.40387417=T COCC#CC#N=T Molecule=T pbc="F F F" 2509=T
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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
Properties=species:S:1:pos:R:3 COCC#NC#N=T 2510=T -1144.58919415=T pbc="F F F" Molecule=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2511=T OCCC#CC#C=T -1325.91119277=T
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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 
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H       0.60829923      -0.47722012      -0.79026025 
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H      -1.92048241      -0.12347894       0.88405539 
H      -3.06261032       0.70892233      -3.08002404 
H      -1.36039574      -4.26933070       0.33901778 
12
Properties=species:S:1:pos:R:3 pbc="F F F" OCCC#CC#N=T Molecule=T -1242.45745347=T 2512=T
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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
Properties=species:S:1:pos:R:3 CNCC=O=NC Molecule=T -1405.58167748=T pbc="F F F" 2513=T
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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 
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C       1.84461449      -0.64180169       3.18666157 
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H      -0.63536773       1.73528122      -0.82211221 
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H       1.20273418      -1.36546145       3.70271249 
H       2.74802364      -1.18606995       2.88457247 
15
Properties=species:S:1:pos:R:3 2514=T CCCC=OC#C=T Molecule=T pbc="F F F" -1490.34753909=T
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 
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H      -0.53370004       1.92330938       0.92241962 
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H       2.81296966      -0.71402851      -0.55594652 
H       0.49928282      -4.24207576      -1.41024839 
14
Properties=species:S:1:pos:R:3 2515=T -1407.76729297=T Molecule=T CCCC=OC#N=T pbc="F F F"
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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 
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H       1.63985140      -0.00276461      -1.61547291 
H       1.11929686      -2.41750339      -2.44253884 
14
Properties=species:S:1:pos:R:3 2516=T Molecule=T -1361.40940343=T pbc="F F F" CNCC=OC#C=T
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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 
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H       2.73708640      -0.94344980      -1.80737093 
H      -0.38669107      -4.01151521      -1.95765104 
13
Properties=species:S:1:pos:R:3 -1275.67466721=T CNCC=OC#N=T 2517=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2518=T -1292.53082657=T Molecule=T pbc="F F F" COCC=OC#C=T
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
Properties=species:S:1:pos:R:3 COCC=OC#N=T pbc="F F F" Molecule=T 2519=T -1208.69367898=T
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
Properties=species:S:1:pos:R:3 OCCC=OC#C=T Molecule=T 2520=T pbc="F F F" -1301.40192793=T
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
Properties=species:S:1:pos:R:3 -1218.31841921=T 2521=T Molecule=T pbc="F F F" OCCC=OC#N=T
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
Properties=species:S:1:pos:R:3 CCCC=OC=O -1465.85835455=T Molecule=T pbc="F F F" 2522=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCNC=NC=O Molecule=T -1417.49745479=T 2523=T
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
Properties=species:S:1:pos:R:3 2524=T -1365.64634737=T CCNC=OC=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 2525=T CNCC=OC=O Molecule=T -1334.99627486=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC=OC=O 2526=T Molecule=T pbc="F F F" -1270.61003829=T
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
Properties=species:S:1:pos:R:3 OCCC=OC=O 2527=T -1276.25323094=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCC#C=T Molecule=T 2528=T pbc="F F F" -1799.92431555=T
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
Properties=species:S:1:pos:R:3 2529=T -1718.70199992=T Molecule=T CCCCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOC#C=T 2530=T -1610.96678171=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1530.26655396=T CCCCOC#N=T 2531=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2532=T CCCNCC#N=T Molecule=T pbc="F F F" -1588.25595901=T
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
Properties=species:S:1:pos:R:3 2533=T CCCOCC#C=T pbc="F F F" -1606.08413053=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOCC#N=T pbc="F F F" Molecule=T -1523.47564648=T 2534=T
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
Properties=species:S:1:pos:R:3 -1466.63144622=T CNCCNC#N=T Molecule=T pbc="F F F" 2535=T
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
Properties=species:S:1:pos:R:3 2536=T Molecule=T pbc="F F F" -1400.59548724=T CNCCOC#N=T
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
Properties=species:S:1:pos:R:3 -1399.86883128=T pbc="F F F" Molecule=T 2537=T COCCNC#N=T
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
Properties=species:S:1:pos:R:3 -1418.96833699=T COCCOC#C=T 2538=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2539=T Molecule=T -1334.50305242=T pbc="F F F" COCCOC#N=T
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
Properties=species:S:1:pos:R:3 OCCCOC#C=T 2540=T Molecule=T -1424.45025971=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2541=T Molecule=T -1340.91055161=T pbc="F F F" OCCCOC#N=T
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
Properties=species:S:1:pos:R:3 CCCCCC=O 2542=T -1774.31439910=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2543=T CCCCOC=O Molecule=T pbc="F F F" -1585.17049495=T
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
Properties=species:S:1:pos:R:3 -1581.51274225=T Molecule=T CCCOCC=O pbc="F F F" 2544=T
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
Properties=species:S:1:pos:R:3 -1667.95719169=T CCNCCC=O Molecule=T pbc="F F F" 2545=T
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
Properties=species:S:1:pos:R:3 COCCOC=O -1392.94049923=T Molecule=T 2546=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCOC=O 2547=T Molecule=T -1396.05169118=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1891.82872487=T 2549=T Molecule=T CCCCCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2550=T -1889.29986171=T Molecule=T CCCCCOC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2551=T -1704.37282119=T Molecule=T pbc="F F F" CCCCOCO=T
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
Properties=species:S:1:pos:R:3 2552=T -1703.31735026=T Molecule=T pbc="F F F" CCCCOOC=T
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
Properties=species:S:1:pos:R:3 COCCOCO=T 2553=T Molecule=T -1514.21423423=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2554=T OCCCOCO=T -1518.86658943=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1374.74209712=T Molecule=T C#CC1CC1C#C=T pbc="F F F" 2555=T
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
Properties=species:S:1:pos:R:3 C#CC1CC1C#N=T Molecule=T pbc="F F F" 2556=T -1291.77279513=T
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
Properties=species:S:1:pos:R:3 -1247.86721260=T Molecule=T C#CC1CN1C#C=T pbc="F F F" 2557=T
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
Properties=species:S:1:pos:R:3 2558=T -1163.77529617=T Molecule=T pbc="F F F" C#CC1CN1C#N=T
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
Properties=species:S:1:pos:R:3 2559=T pbc="F F F" Molecule=T C#CC1CO1C#C=T -1182.66521371=T
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
Properties=species:S:1:pos:R:3 2560=T C#CC1CO1C#N=T Molecule=T -1097.28125528=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2561=T pbc="F F F" Molecule=T N#CC1CC1C#N=T -1206.63168286=T
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
Properties=species:S:1:pos:R:3 -1077.11372846=T 2562=T Molecule=T pbc="F F F" N#CC1CN1C#N=T
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
Properties=species:S:1:pos:R:3 2563=T Molecule=T N#CC1CO1C#N=T pbc="F F F" -1009.36341362=T
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
Properties=species:S:1:pos:R:3 -1354.99311911=T pbc="F F F" Molecule=T 2564=T O=CC1CC1C#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
Properties=species:S:1:pos:R:3 2565=T pbc="F F F" Molecule=T O=CC1CC1C#N -1271.46784373=T
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
Properties=species:S:1:pos:R:3 -1228.33786291=T Molecule=T pbc="F F F" O=CC1CN1C#C 2566=T
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
Properties=species:S:1:pos:R:3 -1143.58015893=T pbc="F F F" Molecule=T O=CC1CN1C#N 2567=T
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
Properties=species:S:1:pos:R:3 2568=T pbc="F F F" Molecule=T O=CC1CO1C#C -1160.37482236=T
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
Properties=species:S:1:pos:R:3 2569=T pbc="F F F" Molecule=T O=CC1CO1C#N -1073.28152813=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1331.88006284=T Molecule=T O=CC1CC1C=O 2570=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1205.73434432=T O=CC1CN1C=O 2571=T
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
Properties=species:S:1:pos:R:3 2572=T Molecule=T pbc="F F F" O=CC1CO1C=O -1135.76766604=T
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
Properties=species:S:1:pos:R:3 -1940.75061809=T pbc="F F F" Molecule=T 2573=T CCC1CCCC1=T
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
Properties=species:S:1:pos:R:3 2574=T -1755.17096773=T Molecule=T CCC1CCCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1748.85947749=T 2575=T Molecule=T pbc="F F F" CCC1CC1OC=T
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
Properties=species:S:1:pos:R:3 2576=T CCC1COCC1=T Molecule=T pbc="F F F" -1752.34090002=T
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
Properties=species:S:1:pos:R:3 2577=T -1630.63104594=T Molecule=T pbc="F F F" CCC1COCN1=T
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
Properties=species:S:1:pos:R:3 -1567.44335245=T pbc="F F F" Molecule=T CCC1COCO1=T 2578=T
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
Properties=species:S:1:pos:R:3 -1560.86579820=T Molecule=T pbc="F F F" COC1COCC1=T 2579=T
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
Properties=species:S:1:pos:R:3 -1566.93757982=T Molecule=T pbc="F F F" OCC1COCC1=T 2580=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OCC1COCN1=T 2581=T -1445.03759037=T
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
Properties=species:S:1:pos:R:3 -1380.25037524=T OCC1COCO1=T Molecule=T 2582=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CC1C#C=T 2583=T Molecule=T pbc="F F F" -1659.91377531=T
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
Properties=species:S:1:pos:R:3 -1578.27416588=T 2584=T Molecule=T CCC1CC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CN1C#C=T 2585=T -1533.56976380=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2586=T Molecule=T pbc="F F F" CCC1CN1C#N=T -1450.91547156=T
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
Properties=species:S:1:pos:R:3 2587=T CCC1CO1C#C=T -1471.05601548=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CO1C#N=T -1387.19627755=T Molecule=T pbc="F F F" 2588=T
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
Properties=species:S:1:pos:R:3 CNC1CC1C#N=T pbc="F F F" Molecule=T -1447.80427962=T 2589=T
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
Properties=species:S:1:pos:R:3 -1465.20511719=T COC1CC1C#C=T pbc="F F F" 2590=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1382.26781818=T Molecule=T 2591=T pbc="F F F" COC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 -1325.58677038=T NCC1CN1C#N=T Molecule=T pbc="F F F" 2592=T
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
Properties=species:S:1:pos:R:3 -1262.30369544=T Molecule=T pbc="F F F" NCC1CO1C#N=T 2593=T
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
Properties=species:S:1:pos:R:3 2594=T OCC1CC1C#C=T -1471.88181794=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2595=T -1389.40009081=T Molecule=T pbc="F F F" OCC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 2596=T Molecule=T -1345.29621529=T pbc="F F F" OCC1CN1C#C=T
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
Properties=species:S:1:pos:R:3 OCC1CN1C#N=T -1261.83431836=T 2597=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1CO1C#C=T 2598=T Molecule=T pbc="F F F" -1281.64541981=T
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
Properties=species:S:1:pos:R:3 2599=T Molecule=T OCC1CO1C#N=T pbc="F F F" -1197.10106905=T
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
Properties=species:S:1:pos:R:3 CCC1CC1C=O 2600=T Molecule=T -1638.22767557=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CN1C=O -1512.23695189=T Molecule=T 2601=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1448.59807909=T CCC1CO1C=O pbc="F F F" 2602=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1442.89903810=T COC1CC1C=O Molecule=T pbc="F F F" 2603=T
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
Properties=species:S:1:pos:R:3 2604=T OCC1CC1C=O Molecule=T -1451.55113866=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2605=T -1324.86638950=T OCC1CN1C=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCC1CO1C=O 2606=T Molecule=T pbc="F F F" -1259.77922485=T
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
Properties=species:S:1:pos:R:3 -1157.14126606=T 2607=T Molecule=T C#CC#CCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CCC#CC#C=T 2608=T Molecule=T -1240.82341881=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1153.48916095=T Molecule=T 2609=T pbc="F F F" C#CCC#CC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T N#CCC#CC#N=T -1068.26898249=T 2610=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C#CCCCC#C=T Molecule=T -1515.81375587=T 2611=T
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
Properties=species:S:1:pos:R:3 C#CCCCC#N=T Molecule=T -1433.77128536=T pbc="F F F" 2612=T
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
Properties=species:S:1:pos:R:3 2613=T C#CCNCC#N=T Molecule=T pbc="F F F" -1303.66158953=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2614=T Molecule=T C#CCOCC#C=T -1316.81669804=T
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
Properties=species:S:1:pos:R:3 2615=T C#CCOCC#N=T Molecule=T -1232.84463591=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2616=T N#CCCCC#N=T -1350.74613503=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2617=T -1217.87853508=T Molecule=T pbc="F F F" N#CCNCC#N=T
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
Properties=species:S:1:pos:R:3 -1147.61755485=T Molecule=T pbc="F F F" N#CCOCC#N=T 2618=T
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
Properties=species:S:1:pos:R:3 -1208.13394053=T pbc="F F F" Molecule=T O=CC#CCC#C 2619=T
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
Properties=species:S:1:pos:R:3 2620=T Molecule=T pbc="F F F" O=CC#CCC#N -1123.87385156=T
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
Properties=species:S:1:pos:R:3 -1218.30712404=T 2621=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2622=T pbc="F F F" Molecule=T O=CCC#CC#N -1130.46583853=T
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
Properties=species:S:1:pos:R:3 -1185.12254079=T 2623=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1365.73796375=T 2624=T 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
Properties=species:S:1:pos:R:3 N=COCCC#N Molecule=T -1282.80003723=T pbc="F F F" 2625=T
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
Properties=species:S:1:pos:R:3 2626=T Molecule=T pbc="F F F" O=CCCCC#C -1490.46237332=T
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
Properties=species:S:1:pos:R:3 O=CCCCC#N pbc="F F F" Molecule=T 2627=T -1408.09359789=T
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
Properties=species:S:1:pos:R:3 2628=T -1362.07268094=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2629=T Molecule=T O=CCNCC#N -1277.59296366=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1293.63524323=T Molecule=T 2630=T 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
Properties=species:S:1:pos:R:3 2631=T -1209.24965237=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1386.14080663=T O=CNCCC#C 2632=T
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
Properties=species:S:1:pos:R:3 O=CNCCC#N pbc="F F F" Molecule=T -1303.86678512=T 2633=T
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
Properties=species:S:1:pos:R:3 -1316.15216551=T 2634=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2635=T -1232.64948047=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1339.12716970=T 2636=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2637=T -1464.87316468=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2638=T O=CCCNC=O -1360.24662839=T
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
Properties=species:S:1:pos:R:3 -1289.39767179=T 2639=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2640=T Molecule=T pbc="F F F" O=CCNCC=O -1336.61964186=T
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
Properties=species:S:1:pos:R:3 2641=T -1270.07351769=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC#CC#CC#C=T 2642=T Molecule=T pbc="F F F" -1259.22387897=T
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
Properties=species:S:1:pos:R:3 2643=T Molecule=T -1171.22006851=T pbc="F F F" CC#CC#CC#N=T
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
Properties=species:S:1:pos:R:3 CC#CC#CC=O 2644=T Molecule=T pbc="F F F" -1225.06979359=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC#CCC#CC=T Molecule=T 2645=T -1526.10742120=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC#CCCC#C=T Molecule=T -1522.59901576=T 2646=T
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
Properties=species:S:1:pos:R:3 -1440.57411551=T 2647=T Molecule=T pbc="F F F" CC#CCCC#N=T
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
Properties=species:S:1:pos:R:3 2648=T -1496.78766877=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2649=T Molecule=T CC#CCNC=O pbc="F F F" -1390.99270984=T
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
Properties=species:S:1:pos:R:3 CC#CCOC=N 2650=T Molecule=T pbc="F F F" -1369.79041990=T
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
Properties=species:S:1:pos:R:3 -1320.01448629=T 2651=T Molecule=T CC#CCOC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 2652=T pbc="F F F" Molecule=T CN=COCC#C -1358.66216698=T
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
Properties=species:S:1:pos:R:3 2653=T Molecule=T CN=COCC#N pbc="F F F" -1275.15446186=T
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
Properties=species:S:1:pos:R:3 -1335.50581255=T Molecule=T CN=COCC=O pbc="F F F" 2654=T
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
Properties=species:S:1:pos:R:3 -1342.65691046=T pbc="F F F" Molecule=T CC#CC#CCO=T 2655=T
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
Properties=species:S:1:pos:R:3 CCC#CC#CC=T -1536.07980168=T Molecule=T 2656=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2657=T CCC#CCC#C=T Molecule=T pbc="F F F" -1518.94251808=T
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
Properties=species:S:1:pos:R:3 -1436.54989729=T 2658=T Molecule=T pbc="F F F" CCC#CCC#N=T
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
Properties=species:S:1:pos:R:3 -1325.96390357=T 2659=T Molecule=T pbc="F F F" OCC#CCC#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1243.23305517=T Molecule=T 2660=T OCC#CCC#N=T
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
Properties=species:S:1:pos:R:3 -1496.54545011=T Molecule=T pbc="F F F" CCC#CCC=O 2661=T
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
Properties=species:S:1:pos:R:3 2662=T OCC#CCC=O -1305.30064426=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1360.41229089=T Molecule=T 2663=T 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
Properties=species:S:1:pos:R:3 2664=T Molecule=T COC=NCC#N pbc="F F F" -1278.31585457=T
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
Properties=species:S:1:pos:R:3 -1425.88725639=T CCN=CNC=O Molecule=T 2665=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2666=T CCN=COC=O Molecule=T pbc="F F F" -1353.29068592=T
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 
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14
Properties=species:S:1:pos:R:3 -1336.45460687=T 2667=T COC=NCC=O Molecule=T pbc="F F F"
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15
Properties=species:S:1:pos:R:3 -1528.58169103=T CCCC#CC#C=T Molecule=T pbc="F F F" 2668=T
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C      -0.00295025       0.03986445      -0.00522588 
C       0.73208922      -0.53814786       1.22378846 
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H       0.84138665      -6.83186177       1.22956240 
14
Properties=species:S:1:pos:R:3 -1442.18995240=T CCCC#CC#N=T Molecule=T pbc="F F F" 2669=T
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13
Properties=species:S:1:pos:R:3 2670=T pbc="F F F" Molecule=T COCC#CC#C=T -1330.01322217=T
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12
Properties=species:S:1:pos:R:3 2671=T -1242.58923046=T Molecule=T pbc="F F F" COCC#CC#N=T
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C       0.61282741      -2.02880738       0.97953204 
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H       0.17474450      -0.26636057       2.02391630 
13
Properties=species:S:1:pos:R:3 2672=T Molecule=T pbc="F F F" OCCC#CC#C=T -1339.12403215=T
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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 
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H      -1.39500484      -6.82798346      -0.02108370 
12
Properties=species:S:1:pos:R:3 -1252.44552169=T 2673=T OCCC#CC#N=T Molecule=T pbc="F F F"
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C      -1.37815234      -0.53651385       0.01231153 
C      -1.39829612      -1.98702289       0.00455798 
C      -1.39652756      -3.19524848      -0.00205882 
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15
Properties=species:S:1:pos:R:3 pbc="F F F" -1496.00516446=T Molecule=T 2674=T CCCC#CC=O
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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 
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13
Properties=species:S:1:pos:R:3 -1297.68832689=T 2675=T COCC#CC=O Molecule=T pbc="F F F"
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C       0.61845309      -2.02162032       0.99061681 
C       0.61905495      -3.22845174       0.95988779 
C       0.59336704      -4.66563750       0.87864369 
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13
Properties=species:S:1:pos:R:3 -1306.44647655=T Molecule=T OCCC#CC=O pbc="F F F" 2676=T
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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 
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O      -2.42332997      -5.32284325      -0.00337069 
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H      -1.91919070      -0.14006002      -0.85796945 
H      -0.41635261      -5.07616597      -0.02202822 
17
Properties=species:S:1:pos:R:3 CCC#CCCO=T -1616.39348360=T Molecule=T pbc="F F F" 2677=T
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 
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H      -4.42065094      -1.12748477      -0.83855111 
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H      -3.32942105      -3.39169510       0.90225143 
H      -5.26494187      -4.37576701       0.02757778 
17
Properties=species:S:1:pos:R:3 2678=T Molecule=T pbc="F F F" -1608.19067982=T CCC#CCOC=T
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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 
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C       2.97518855      -3.15269588      -4.31259049 
H       1.46922290       1.15750933       0.53386595 
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H      -0.06387964       1.81117818       1.14280680 
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H      -1.34391640       0.39877699      -0.46908440 
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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
Properties=species:S:1:pos:R:3 2679=T -1805.54303533=T Molecule=T pbc="F F F" CCCC#CCC=T
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C      -0.00615992       0.05131727       0.01405297 
C       0.70755566      -0.50635191      -1.23449119 
C       0.74526899      -1.96435751      -1.27436976 
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C       0.79419771      -4.62807874      -1.31177694 
C       1.50229714      -5.18297406      -2.56138692 
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H       2.53813496      -4.83571376      -2.60665162 
H       1.50523802      -6.27715512      -2.54606367 
17
Properties=species:S:1:pos:R:3 2680=T Molecule=T pbc="F F F" CCCC#CCO=T -1612.89072574=T
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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 
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15
Properties=species:S:1:pos:R:3 COCC#CCO=T -1415.30368169=T Molecule=T 2681=T pbc="F F F"
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15
Properties=species:S:1:pos:R:3 OCCC#CCO=T -1423.69599333=T Molecule=T pbc="F F F" 2682=T
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18
Properties=species:S:1:pos:R:3 -1643.18123532=T Molecule=T CCCN=COC pbc="F F F" 2683=T
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18
Properties=species:S:1:pos:R:3 2684=T -1646.71285861=T Molecule=T pbc="F F F" CCOC=NCC
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C       0.34089511      -3.60999419      -3.46694376 
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16
Properties=species:S:1:pos:R:3 2685=T COC=NCCO Molecule=T pbc="F F F" -1458.90115707=T
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17
Properties=species:S:1:pos:R:3 CC#CCCCO=T 2686=T Molecule=T pbc="F F F" -1616.07345377=T
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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
Properties=species:S:1:pos:R:3 CCCCC#CC=T -1805.83168969=T 2687=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2688=T CCOCC#CC=T -1611.80764440=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COCCC#CC=T -1612.11261400=T Molecule=T 2689=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCOC=NC -1647.12575984=T 2690=T
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
Properties=species:S:1:pos:R:3 -1459.42198993=T pbc="F F F" Molecule=T CN=COCCO 2691=T
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
Properties=species:S:1:pos:R:3 CCCCCC#C=T Molecule=T 2692=T pbc="F F F" -1799.28237336=T
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
Properties=species:S:1:pos:R:3 2693=T Molecule=T CCCCCC#N=T pbc="F F F" -1717.87682496=T
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
Properties=species:S:1:pos:R:3 -1588.29988467=T CCCNCC#N=T 2694=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1604.51535686=T 2695=T Molecule=T pbc="F F F" CCCOCC#C=T
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
Properties=species:S:1:pos:R:3 2696=T -1521.24861538=T Molecule=T pbc="F F F" CCCOCC#N=T
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
Properties=species:S:1:pos:R:3 2697=T CCOCCC#C=T Molecule=T pbc="F F F" -1608.78053872=T
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
Properties=species:S:1:pos:R:3 CCOCCC#N=T -1526.77634629=T Molecule=T pbc="F F F" 2698=T
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
Properties=species:S:1:pos:R:3 -1604.94833839=T pbc="F F F" Molecule=T COCCCC#C=T 2699=T
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
Properties=species:S:1:pos:R:3 COCCCC#N=T Molecule=T 2700=T pbc="F F F" -1523.17004937=T
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
Properties=species:S:1:pos:R:3 2701=T -1609.83726467=T OCCCCC#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCCCCC#N=T -1528.29617423=T Molecule=T pbc="F F F" 2702=T
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
Properties=species:S:1:pos:R:3 -1400.42982474=T OCCNCC#N=T Molecule=T pbc="F F F" 2703=T
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
Properties=species:S:1:pos:R:3 OCCOCC#C=T 2704=T -1417.06635579=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2705=T Molecule=T OCCOCC#N=T pbc="F F F" -1333.18716506=T
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
Properties=species:S:1:pos:R:3 CCCCCC=O -1774.04331501=T 2706=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2707=T CCCCNC=O Molecule=T pbc="F F F" -1669.55043823=T
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
Properties=species:S:1:pos:R:3 -1599.98536600=T pbc="F F F" Molecule=T 2708=T 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
Properties=species:S:1:pos:R:3 2709=T -1581.43932365=T Molecule=T CCCOCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1582.62782658=T 2710=T CCOCCC=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1579.95400873=T 2711=T COCCCC=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 2712=T -1477.23384620=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 COCCOC=N 2713=T Molecule=T pbc="F F F" -1455.97194286=T
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
Properties=species:S:1:pos:R:3 -1406.55808222=T COCCOC=O Molecule=T pbc="F F F" 2714=T
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
Properties=species:S:1:pos:R:3 OCCCCC=O Molecule=T pbc="F F F" -1584.48023453=T 2715=T
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
Properties=species:S:1:pos:R:3 -1479.75204170=T 2716=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OCCCOC=N Molecule=T 2717=T pbc="F F F" -1459.08878240=T
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
Properties=species:S:1:pos:R:3 OCCCOC=O 2718=T Molecule=T -1409.68119685=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCOCC=O -1393.45693952=T 2719=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2082.16866207=T Molecule=T pbc="F F F" CCCCCCC=T 2720=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCCCCO=T Molecule=T -1892.81830730=T 2721=T
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
Properties=species:S:1:pos:R:3 CCCCCOC=T Molecule=T 2722=T pbc="F F F" -1888.38307037=T
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
Properties=species:S:1:pos:R:3 2723=T CCCCOCC=T Molecule=T pbc="F F F" -1891.69192780=T
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
Properties=species:S:1:pos:R:3 CCCOCCC=T 2724=T Molecule=T -1891.69381033=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1704.44561229=T 2725=T Molecule=T pbc="F F F" CCCOCCO=T
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
Properties=species:S:1:pos:R:3 2726=T pbc="F F F" Molecule=T CCOCCCO=T -1701.76928440=T
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
Properties=species:S:1:pos:R:3 2727=T -1696.85588526=T Molecule=T pbc="F F F" CCOCCOC=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T COCCCCO=T -1699.04275576=T 2728=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1693.98251940=T 2729=T COCCCOC=T
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
Properties=species:S:1:pos:R:3 2730=T -1703.38449378=T Molecule=T pbc="F F F" OCCCCCO=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCCOCCO=T Molecule=T 2731=T -1516.70607433=T
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
Properties=species:S:1:pos:R:3 N=C1OCC1C#C Molecule=T pbc="F F F" 2732=T -1236.52748899=T
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
Properties=species:S:1:pos:R:3 N=C1OCC1C#N -1152.30316806=T Molecule=T pbc="F F F" 2733=T
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
Properties=species:S:1:pos:R:3 2734=T -1359.35054486=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2735=T Molecule=T pbc="F F F" O=C1CCC1C#N -1276.04050523=T
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
Properties=species:S:1:pos:R:3 -1230.46512001=T 2736=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1146.35437829=T 2737=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2738=T -1165.26123859=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 2739=T O=C1COC1C#N -1079.65263177=T
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
Properties=species:S:1:pos:R:3 2740=T -1252.73982363=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2741=T -1169.09469394=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2742=T Molecule=T O=C1OCC1C#C -1187.70223222=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 2743=T Molecule=T -1102.61571328=T 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
Properties=species:S:1:pos:R:3 -1291.17540611=T Molecule=T 2744=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1213.10381553=T 2745=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1290.56546691=T N=CN1CCC1=O Molecule=T pbc="F F F" 2746=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1229.13166238=T O=CC1CNC1=O 2747=T
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
Properties=species:S:1:pos:R:3 2748=T pbc="F F F" Molecule=T -1163.77843372=T 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
Properties=species:S:1:pos:R:3 2749=T pbc="F F F" Molecule=T O=CN1CCC1=O -1237.73920977=T
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
Properties=species:S:1:pos:R:3 CC1CCC1C#C=T -1660.33420666=T Molecule=T pbc="F F F" 2750=T
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
Properties=species:S:1:pos:R:3 -1578.82825675=T Molecule=T CC1CCC1C#N=T pbc="F F F" 2751=T
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
Properties=species:S:1:pos:R:3 2752=T -1451.58502417=T Molecule=T pbc="F F F" CC1CNC1C#N=T
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
Properties=species:S:1:pos:R:3 CC1COC1C#C=T pbc="F F F" Molecule=T 2753=T -1469.62968646=T
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
Properties=species:S:1:pos:R:3 -1386.24309067=T CC1COC1C#N=T 2754=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1472.49175715=T CC1OCC1C#C=T 2755=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2756=T -1389.79416675=T Molecule=T pbc="F F F" CC1OCC1C#N=T
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
Properties=species:S:1:pos:R:3 CN1CCC1C#N=T 2757=T Molecule=T pbc="F F F" -1449.51298790=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1330.27175607=T Molecule=T NC1CNC1C#N=T 2758=T
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
Properties=species:S:1:pos:R:3 NC1COC1C#N=T -1265.34397882=T Molecule=T pbc="F F F" 2759=T
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
Properties=species:S:1:pos:R:3 OC1CCC1C#C=T 2760=T Molecule=T pbc="F F F" -1476.12378195=T
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
Properties=species:S:1:pos:R:3 OC1CCC1C#N=T 2761=T Molecule=T -1393.73555373=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2762=T OC1CNC1C#N=T Molecule=T -1264.32176590=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2763=T OC1COC1C#C=T -1280.47323212=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1198.33349765=T Molecule=T OC1COC1C#N=T pbc="F F F" 2764=T
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
Properties=species:S:1:pos:R:3 CC1CCC1C=O pbc="F F F" Molecule=T -1634.11246847=T 2765=T
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
Properties=species:S:1:pos:R:3 CC1CCN1C=O pbc="F F F" Molecule=T 2766=T -1529.77584155=T
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
Properties=species:S:1:pos:R:3 CC1COC1C=O -1443.50583975=T 2767=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1445.94622408=T CC1OCC1C=O 2768=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1507.77159451=T 2769=T Molecule=T CN1CCC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 2770=T -1447.81808482=T OC1CCC1C=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 2771=T OC1CNC1C=O Molecule=T pbc="F F F" -1321.94596044=T
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
Properties=species:S:1:pos:R:3 OC1COC1C=O -1258.77646472=T 2772=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2773=T Molecule=T CN=C1OCC1C pbc="F F F" -1518.79944592=T
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
Properties=species:S:1:pos:R:3 -1395.58858919=T 2774=T Molecule=T CN=C1OCC1N pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1329.59906592=T Molecule=T 2775=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCC1CCC1=O pbc="F F F" Molecule=T -1643.81564739=T 2776=T
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
Properties=species:S:1:pos:R:3 -1537.72701403=T Molecule=T CCC1CNC1=O pbc="F F F" 2777=T
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
Properties=species:S:1:pos:R:3 2778=T CCC1COC1=N -1522.78099350=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2779=T CCC1COC1=O -1473.87353300=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1517.53626936=T CCC1NCC1=O Molecule=T 2780=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2781=T -1453.30314509=T Molecule=T CCC1OCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1537.51805338=T CCN1CCC1=O Molecule=T pbc="F F F" 2782=T
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
Properties=species:S:1:pos:R:3 -1393.11494686=T CNC1COC1=N Molecule=T pbc="F F F" 2783=T
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
Properties=species:S:1:pos:R:3 2784=T -1343.84102083=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2785=T COC1CCC1=O -1448.80327469=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1342.18565085=T 2786=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 COC1COC1=N 2787=T -1327.27979092=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1COC1=O -1277.42479112=T Molecule=T 2788=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2789=T OCC1CCC1=O pbc="F F F" -1456.53042629=T Molecule=T
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
Properties=species:S:1:pos:R:3 OCC1CNC1=O 2790=T Molecule=T -1350.32382115=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1COC1=N -1335.67335758=T Molecule=T pbc="F F F" 2791=T
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
Properties=species:S:1:pos:R:3 2792=T OCC1COC1=O -1285.42616436=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2793=T Molecule=T -1329.14976914=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OCC1OCC1=O -1264.14543574=T Molecule=T pbc="F F F" 2794=T
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
Properties=species:S:1:pos:R:3 -1752.48710973=T Molecule=T pbc="F F F" CC1CCC1CO=T 2795=T
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
Properties=species:S:1:pos:R:3 2796=T -1566.92063706=T Molecule=T CC1COC1CO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC1CO=T -1565.49117049=T Molecule=T 2797=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2798=T Molecule=T -1941.53751497=T pbc="F F F" CCC1CCC1C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2799=T Molecule=T -1755.82357757=T CCC1CCC1O=T
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
Properties=species:S:1:pos:R:3 -1754.80261967=T 2800=T Molecule=T pbc="F F F" CCC1COC1C=T
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
Properties=species:S:1:pos:R:3 -1755.05864353=T 2801=T Molecule=T pbc="F F F" CCC1OCC1C=T
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
Properties=species:S:1:pos:R:3 2802=T CCC1OCC1O=T Molecule=T pbc="F F F" -1568.09219724=T
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
Properties=species:S:1:pos:R:3 2803=T -1750.80099178=T pbc="F F F" COC1CCC1C=T Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" COC1CCC1O=T Molecule=T -1566.03522120=T 2804=T
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
Properties=species:S:1:pos:R:3 -1562.66737788=T COC1COC1C=T Molecule=T pbc="F F F" 2805=T
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
Properties=species:S:1:pos:R:3 2806=T OCC1CCC1O=T Molecule=T pbc="F F F" -1566.88047646=T
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
Properties=species:S:1:pos:R:3 -1379.89834243=T pbc="F F F" Molecule=T 2807=T OCC1OCC1O=T
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
Properties=species:S:1:pos:R:3 2808=T Molecule=T C#CC1CC1C#C=T pbc="F F F" -1376.13705067=T
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
Properties=species:S:1:pos:R:3 -1293.26940521=T 2809=T Molecule=T pbc="F F F" C#CC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 C#CC1NC1C#C=T pbc="F F F" Molecule=T 2810=T -1247.92117841=T
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
Properties=species:S:1:pos:R:3 2811=T -1163.96731407=T C#CC1NC1C#N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T C#CC1OC1C#C=T -1184.16307882=T 2812=T
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
Properties=species:S:1:pos:R:3 C#CC1OC1C#N=T Molecule=T pbc="F F F" 2813=T -1098.86759922=T
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
Properties=species:S:1:pos:R:3 2814=T pbc="F F F" Molecule=T -1208.28768035=T N#CC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 2815=T N#CC1NC1C#N=T Molecule=T pbc="F F F" -1077.84979707=T
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
Properties=species:S:1:pos:R:3 -1011.19134870=T 2816=T Molecule=T N#CC1OC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1353.05474236=T 2817=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1269.39706248=T pbc="F F F" Molecule=T 2818=T 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
Properties=species:S:1:pos:R:3 -1225.38229331=T 2819=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2820=T pbc="F F F" Molecule=T -1140.59635140=T 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
Properties=species:S:1:pos:R:3 O=CC1OC1C#C pbc="F F F" Molecule=T 2821=T -1160.60511833=T
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
Properties=species:S:1:pos:R:3 O=CC1OC1C#N pbc="F F F" Molecule=T -1074.28428826=T 2822=T
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
Properties=species:S:1:pos:R:3 -1233.17533340=T Molecule=T pbc="F F F" O=CN1CC1C#C 2823=T
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
Properties=species:S:1:pos:R:3 2824=T -1147.81208279=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1328.06668780=T 2825=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2826=T Molecule=T -1209.05888949=T 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
Properties=species:S:1:pos:R:3 -1201.38256616=T 2827=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2828=T -1134.17002693=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCC1CC1C#C=T pbc="F F F" Molecule=T 2829=T -1659.70544217=T
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
Properties=species:S:1:pos:R:3 -1578.02629964=T Molecule=T CCC1CC1C#N=T pbc="F F F" 2830=T
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
Properties=species:S:1:pos:R:3 -1534.36858336=T CCC1NC1C#C=T Molecule=T pbc="F F F" 2831=T
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
Properties=species:S:1:pos:R:3 -1451.53043084=T pbc="F F F" Molecule=T 2832=T CCC1NC1C#N=T
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
Properties=species:S:1:pos:R:3 -1471.42812860=T 2833=T CCC1OC1C#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1387.20694521=T 2834=T Molecule=T pbc="F F F" CCC1OC1C#N=T
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
Properties=species:S:1:pos:R:3 2835=T -1530.22325580=T Molecule=T pbc="F F F" CCN1CC1C#C=T
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
Properties=species:S:1:pos:R:3 2836=T CCN1CC1C#N=T Molecule=T pbc="F F F" -1447.29787947=T
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
Properties=species:S:1:pos:R:3 2837=T -1465.19444953=T COC1CC1C#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COC1CC1C#N=T -1383.31638651=T Molecule=T pbc="F F F" 2838=T
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
Properties=species:S:1:pos:R:3 OCC1CC1C#C=T pbc="F F F" Molecule=T -1469.82170436=T 2839=T
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
Properties=species:S:1:pos:R:3 OCC1CC1C#N=T -1389.72639573=T Molecule=T pbc="F F F" 2840=T
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
Properties=species:S:1:pos:R:3 -1345.85281619=T OCC1NC1C#C=T Molecule=T pbc="F F F" 2841=T
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
Properties=species:S:1:pos:R:3 2842=T -1262.37083896=T Molecule=T OCC1NC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1OC1C#C=T -1282.04577085=T Molecule=T 2843=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1197.18139026=T 2844=T Molecule=T OCC1OC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CC1C=O 2845=T Molecule=T pbc="F F F" -1635.50302946=T
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
Properties=species:S:1:pos:R:3 2846=T -1518.12487324=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2847=T -1510.78552249=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCC1OC1C=O -1446.74943620=T Molecule=T pbc="F F F" 2848=T
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
Properties=species:S:1:pos:R:3 -1505.03816327=T CCN1CC1C=O Molecule=T pbc="F F F" 2849=T
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
Properties=species:S:1:pos:R:3 2850=T Molecule=T pbc="F F F" -1442.24203568=T 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
Properties=species:S:1:pos:R:3 2851=T -1445.50257488=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1328.85170214=T 2852=T Molecule=T OCC1CN1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 2853=T OCC1NC1C=O Molecule=T pbc="F F F" -1321.89199462=T
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
Properties=species:S:1:pos:R:3 OCC1OC1C=O -1257.09222930=T Molecule=T 2854=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2855=T CCC1CC1CC=T Molecule=T -1940.16891681=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1750.38495301=T Molecule=T pbc="F F F" CCC1CC1CO=T 2856=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1747.15516177=T Molecule=T CCC1CC1OC=T 2857=T
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
Properties=species:S:1:pos:R:3 2858=T Molecule=T -1811.91162893=T pbc="F F F" CCC1CN1CC=T
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
Properties=species:S:1:pos:R:3 2859=T -1629.85356171=T Molecule=T pbc="F F F" CCC1NC1CO=T
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
Properties=species:S:1:pos:R:3 2860=T -1755.91582147=T Molecule=T pbc="F F F" CCC1OC1CC=T
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
Properties=species:S:1:pos:R:3 2861=T CCC1OC1CO=T Molecule=T pbc="F F F" -1566.89679170=T
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
Properties=species:S:1:pos:R:3 -1622.33976333=T 2862=T Molecule=T pbc="F F F" CCN1CC1CO=T
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
Properties=species:S:1:pos:R:3 -1557.42453627=T COC1CC1CO=T 2863=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2864=T COC1CC1OC=T -1550.09648069=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1560.50247021=T OCC1CC1CO=T Molecule=T 2865=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1441.33591201=T 2866=T OCC1NC1CO=T
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
Properties=species:S:1:pos:R:3 -1377.62550313=T Molecule=T pbc="F F F" OCC1OC1CO=T 2867=T
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
Properties=species:S:1:pos:R:3 2868=T C#CC1=CCCC1 -1550.13162122=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CCOC1 2869=T -1357.79494889=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=NCCO1 -1248.97915938=T 2870=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2871=T Molecule=T -1466.91382548=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2872=T Molecule=T N#CC1=CCOC1 pbc="F F F" -1273.19851485=T
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
Properties=species:S:1:pos:R:3 2873=T -1228.23871641=T Molecule=T N#CC1=NCCN1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1161.74655805=T Molecule=T N#CC1=NCCO1 pbc="F F F" 2874=T
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
Properties=species:S:1:pos:R:3 C#CC1CC=CC1 -1543.57916734=T Molecule=T pbc="F F F" 2875=T
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
Properties=species:S:1:pos:R:3 -1246.27961364=T Molecule=T 2876=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2877=T Molecule=T -1462.04309698=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N#CC1CN=CN1 -1227.71662853=T 2878=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC1CN=CO1 2879=T Molecule=T -1161.61352605=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2880=T Molecule=T C#CC1CCC=C1 -1542.98679840=T
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
Properties=species:S:1:pos:R:3 -1245.35152714=T C#CC1COC=N1 2881=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2882=T C#CC1OCC=C1 Molecule=T pbc="F F F" -1350.58361007=T
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
Properties=species:S:1:pos:R:3 2883=T pbc="F F F" Molecule=T N#CC1CCC=C1 -1461.43127525=T
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
Properties=species:S:1:pos:R:3 -1227.58108649=T pbc="F F F" Molecule=T N#CC1CNC=N1 2884=T
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
Properties=species:S:1:pos:R:3 N#CC1NCC=C1 Molecule=T pbc="F F F" -1332.88407799=T 2885=T
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
Properties=species:S:1:pos:R:3 2886=T Molecule=T pbc="F F F" -1267.62058318=T 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
Properties=species:S:1:pos:R:3 C#CC1CCCC1=T Molecule=T 2887=T pbc="F F F" -1676.09410697=T
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
Properties=species:S:1:pos:R:3 C#CC1CCCO1=T 2888=T -1485.27851760=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1CCOC1=T 2889=T Molecule=T -1485.56215188=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1COCO1=T -1296.85938688=T Molecule=T 2890=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1OCCO1=T 2891=T Molecule=T pbc="F F F" -1296.45652580=T
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
Properties=species:S:1:pos:R:3 N#CC1CCCC1=T Molecule=T -1594.70487382=T pbc="F F F" 2892=T
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
Properties=species:S:1:pos:R:3 N#CC1CCCN1=T pbc="F F F" Molecule=T -1468.41922069=T 2893=T
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
Properties=species:S:1:pos:R:3 -1402.82753843=T 2894=T N#CC1CCCO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2895=T -1403.29691551=T Molecule=T pbc="F F F" N#CC1CCOC1=T
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
Properties=species:S:1:pos:R:3 2896=T Molecule=T -1212.94003556=T pbc="F F F" N#CC1COCO1=T
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
Properties=species:S:1:pos:R:3 2897=T Molecule=T -1212.59239531=T pbc="F F F" N#CC1OCCO1=T
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
Properties=species:S:1:pos:R:3 -1525.88465534=T pbc="F F F" Molecule=T 2898=T 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
Properties=species:S:1:pos:R:3 2899=T Molecule=T pbc="F F F" O=CC1=CCOC1 -1332.62679911=T
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
Properties=species:S:1:pos:R:3 -1408.36154443=T 2900=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2901=T Molecule=T -1291.46908055=T 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
Properties=species:S:1:pos:R:3 2902=T Molecule=T pbc="F F F" O=CC1=NCCO1 -1221.27461632=T
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
Properties=species:S:1:pos:R:3 2903=T pbc="F F F" Molecule=T O=CC1CC=CC1 -1518.93749800=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1221.11522892=T O=CC1CN=CO1 2904=T
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
Properties=species:S:1:pos:R:3 -1412.23014031=T pbc="F F F" Molecule=T O=CN1CC=CC1 2905=T
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
Properties=species:S:1:pos:R:3 O=CC1CCC=C1 pbc="F F F" Molecule=T 2906=T -1518.92118276=T
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
Properties=species:S:1:pos:R:3 2907=T -1223.34288753=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1326.37115721=T 2908=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2909=T Molecule=T -1414.16977208=T 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
Properties=species:S:1:pos:R:3 2910=T -1301.27517102=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2911=T pbc="F F F" Molecule=T O=CC1CCCC1 -1649.39797163=T
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
Properties=species:S:1:pos:R:3 -1460.83765129=T 2912=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 2913=T Molecule=T O=CC1CCOC1 -1461.06104466=T
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
Properties=species:S:1:pos:R:3 2914=T Molecule=T pbc="F F F" O=CC1COCO1 -1271.35049946=T
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
Properties=species:S:1:pos:R:3 -1272.59171319=T pbc="F F F" Molecule=T 2915=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CN1CCCC1 2916=T -1545.87898955=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1355.64886651=T CN=C1CN=CN1 2917=T
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
Properties=species:S:1:pos:R:3 2918=T Molecule=T -1403.26051996=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2919=T pbc="F F F" Molecule=T CN=C1CCCO1 -1533.50136527=T
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
Properties=species:S:1:pos:R:3 2920=T Molecule=T CN=C1COCO1 pbc="F F F" -1343.20723627=T
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
Properties=species:S:1:pos:R:3 2921=T CCC1=CCCC1 Molecule=T pbc="F F F" -1829.33129179=T
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
Properties=species:S:1:pos:R:3 CCC1=CCOC1 2922=T Molecule=T -1637.89635057=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2923=T Molecule=T -1537.12523245=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1415.16688462=T Molecule=T 2924=T 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
Properties=species:S:1:pos:R:3 2925=T Molecule=T pbc="F F F" OCC1=CCCC1 -1639.72365815=T
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
Properties=species:S:1:pos:R:3 -1447.93542910=T Molecule=T pbc="F F F" OCC1=CCOC1 2926=T
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
Properties=species:S:1:pos:R:3 -1348.62703555=T pbc="F F F" Molecule=T OCC1=NCCO1 2927=T
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
Properties=species:S:1:pos:R:3 2928=T -1826.16864407=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 2929=T CCC1CN=CO1 Molecule=T -1533.91991409=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1633.89284016=T COC1CC=CC1 Molecule=T pbc="F F F" 2930=T
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
Properties=species:S:1:pos:R:3 -1345.69531131=T COC1CN=CO1 Molecule=T pbc="F F F" 2931=T
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
Properties=species:S:1:pos:R:3 2932=T OCC1CC=CC1 Molecule=T pbc="F F F" -1637.74010072=T
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
Properties=species:S:1:pos:R:3 OCC1CN=CO1 Molecule=T -1345.63758044=T pbc="F F F" 2933=T
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
Properties=species:S:1:pos:R:3 CCC1CCC=C1 2934=T Molecule=T pbc="F F F" -1826.11154071=T
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
Properties=species:S:1:pos:R:3 CCC1COC=N1 2935=T Molecule=T pbc="F F F" -1532.37310325=T
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
Properties=species:S:1:pos:R:3 2936=T -1638.15237444=T Molecule=T CCC1OCC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CCC=C1 2937=T -1633.60732335=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1450.06268620=T COC1OCC=C1 pbc="F F F" 2938=T Molecule=T
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
Properties=species:S:1:pos:R:3 OCC1CCC=C1 -1637.74763083=T Molecule=T pbc="F F F" 2939=T
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
Properties=species:S:1:pos:R:3 OCC1COC=N1 Molecule=T pbc="F F F" -1345.22028664=T 2940=T
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
Properties=species:S:1:pos:R:3 OCC1OCC=C1 Molecule=T pbc="F F F" 2941=T -1450.64313245=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1958.38677172=T Molecule=T 2942=T CCC1CCCC1=T
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
Properties=species:S:1:pos:R:3 2943=T CCC1CCCO1=T Molecule=T pbc="F F F" -1772.03465720=T
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
Properties=species:S:1:pos:R:3 CCC1CCOC1=T 2944=T Molecule=T pbc="F F F" -1768.55009712=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2945=T Molecule=T -1583.84268491=T CCC1COCO1=T
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
Properties=species:S:1:pos:R:3 -1586.27051905=T 2946=T Molecule=T pbc="F F F" CCC1OCCO1=T
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
Properties=species:S:1:pos:R:3 2947=T COC1CCCC1=T Molecule=T pbc="F F F" -1766.57532482=T
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
Properties=species:S:1:pos:R:3 -1585.41585115=T Molecule=T pbc="F F F" COC1CCCO1=T 2948=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1576.06784259=T Molecule=T COC1CCOC1=T 2949=T
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
Properties=species:S:1:pos:R:3 2950=T -1769.79068334=T Molecule=T OCC1CCCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1584.77014391=T Molecule=T 2951=T OCC1CCCO1=T
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
Properties=species:S:1:pos:R:3 -1580.33616200=T pbc="F F F" Molecule=T OCC1CCOC1=T 2952=T
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
Properties=species:S:1:pos:R:3 OCC1COCO1=T Molecule=T pbc="F F F" -1395.72852380=T 2953=T
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
Properties=species:S:1:pos:R:3 2954=T -1397.93296457=T Molecule=T OCC1OCCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2955=T Molecule=T pbc="F F F" -1201.14097501=T N=CC#NN1CC1
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
Properties=species:S:1:pos:R:3 2956=T -1356.32092915=T Molecule=T pbc="F F F" O=CC#CC1CC1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2957=T Molecule=T -1230.94579226=T O=CC#CC1CN1
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
Properties=species:S:1:pos:R:3 2958=T pbc="F F F" Molecule=T O=CC#CC1CO1 -1163.12268632=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1234.40587947=T Molecule=T 2959=T O=CC#CN1CC1
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
Properties=species:S:1:pos:R:3 -1269.64241868=T pbc="F F F" Molecule=T 2960=T O=CC#NC1CC1
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
Properties=species:S:1:pos:R:3 2961=T pbc="F F F" Molecule=T -1143.03297067=T O=CC#NC1CN1
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
Properties=species:S:1:pos:R:3 -1075.32909153=T Molecule=T pbc="F F F" O=CC#NC1CO1 2962=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CC#NN1CC1 2963=T -1147.83467313=T
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
Properties=species:S:1:pos:R:3 2964=T N=CC=ON1CC1 -1263.57816718=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 2965=T -1325.69281948=T Molecule=T pbc="F F F" O=CC=OC1CC1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2966=T Molecule=T O=CC=OC1CN1 -1204.20824129=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 2967=T Molecule=T O=CC=OC1CO1 -1134.86342489=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1208.75454740=T Molecule=T 2968=T O=CC=ON1CC1
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
Properties=species:S:1:pos:R:3 CCC#CC1CC1=T 2969=T pbc="F F F" -1656.93373284=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCC#CC1CO1=T 2970=T Molecule=T pbc="F F F" -1468.33074186=T
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
Properties=species:S:1:pos:R:3 -1527.52935765=T 2971=T Molecule=T CCC#CN1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2972=T CCC#NC1CC1=T Molecule=T pbc="F F F" -1575.58277777=T
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
Properties=species:S:1:pos:R:3 2973=T CCC#NC1CN1=T pbc="F F F" -1450.15304756=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1386.19037987=T Molecule=T pbc="F F F" 2974=T CCC#NC1CO1=T
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
Properties=species:S:1:pos:R:3 CCC#NN1CC1=T -1445.23964842=T Molecule=T pbc="F F F" 2975=T
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
Properties=species:S:1:pos:R:3 2976=T -1450.58791162=T NCC#NC1CC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 NCC#NC1CN1=T Molecule=T 2977=T pbc="F F F" -1324.14412611=T
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
Properties=species:S:1:pos:R:3 NCC#NC1CO1=T -1262.88916178=T 2978=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC#CC1CC1=T 2979=T Molecule=T pbc="F F F" -1468.72230777=T
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
Properties=species:S:1:pos:R:3 -1344.49614071=T 2980=T Molecule=T pbc="F F F" OCC#CC1CN1=T
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
Properties=species:S:1:pos:R:3 -1278.90696849=T OCC#CC1CO1=T 2981=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1385.61244365=T OCC#NC1CC1=T Molecule=T pbc="F F F" 2982=T
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
Properties=species:S:1:pos:R:3 2983=T OCC#NC1CN1=T -1260.32955066=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCC#NC1CO1=T -1194.69331522=T Molecule=T pbc="F F F" 2984=T
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
Properties=species:S:1:pos:R:3 -1632.25190290=T CCC=OC1CC1=T Molecule=T pbc="F F F" 2985=T
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
Properties=species:S:1:pos:R:3 CCC=OC1CN1=T Molecule=T 2986=T pbc="F F F" -1504.81790744=T
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
Properties=species:S:1:pos:R:3 2987=T -1443.12870656=T Molecule=T pbc="F F F" CCC=OC1CO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC=ON1CC1=T Molecule=T 2988=T -1503.87162316=T
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
Properties=species:S:1:pos:R:3 -1524.15021916=T 2989=T CNC=OC1CC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 2990=T -1448.89300855=T Molecule=T pbc="F F F" OCC=OC1CC1=T
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
Properties=species:S:1:pos:R:3 2991=T -1324.43215295=T Molecule=T OCC=OC1CN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1259.16740312=T 2992=T Molecule=T OCC=OC1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=OC1CC1=T 2993=T Molecule=T pbc="F F F" -1643.70206818=T
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
Properties=species:S:1:pos:R:3 2994=T Molecule=T -1518.73230241=T pbc="F F F" CCC=OC1CN1=T
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
Properties=species:S:1:pos:R:3 -1451.02591323=T pbc="F F F" Molecule=T 2995=T CCC=OC1CO1=T
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
Properties=species:S:1:pos:R:3 -1522.18360449=T CCC=ON1CC1=T Molecule=T pbc="F F F" 2996=T
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
Properties=species:S:1:pos:R:3 CNC=OC1CC1=T Molecule=T pbc="F F F" -1534.76767938=T 2997=T
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
Properties=species:S:1:pos:R:3 2998=T CNC=OC1CN1=T Molecule=T pbc="F F F" -1410.29803865=T
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
Properties=species:S:1:pos:R:3 2999=T CNC=OC1CO1=T Molecule=T pbc="F F F" -1344.68878612=T
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
Properties=species:S:1:pos:R:3 CNC=ON1CC1=T -1410.54590489=T Molecule=T 3000=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3001=T -1468.83463196=T pbc="F F F" COC=OC1CC1=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1343.33273816=T Molecule=T COC=OC1CN1=T pbc="F F F" 3002=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1274.78987886=T Molecule=T COC=OC1CO1=T 3003=T
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
Properties=species:S:1:pos:R:3 3004=T COC=ON1CC1=T Molecule=T pbc="F F F" -1343.32458054=T
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
Properties=species:S:1:pos:R:3 3005=T -1450.31682753=T Molecule=T pbc="F F F" OCC=OC1CC1=T
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
Properties=species:S:1:pos:R:3 -1331.08500834=T 3006=T Molecule=T OCC=OC1CN1=T pbc="F F F"
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 
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H       0.11627861      -0.26830653      -1.41040546 
H       0.90407538      -0.45295226       0.15560819 
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H      -2.10406203      -1.97577842       2.29694821 
H      -3.40549854      -1.72824661       0.40876528 
13
Properties=species:S:1:pos:R:3 3007=T Molecule=T OCC=OC1CO1=T pbc="F F F" -1263.35853886=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3008=T -1334.86512538=T OCC=ON1CC1=T
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
Properties=species:S:1:pos:R:3 3009=T pbc="F F F" Molecule=T -1751.59604628=T CCCOC1CC1=T
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
Properties=species:S:1:pos:R:3 3010=T -1563.88913882=T Molecule=T CCCOC1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3011=T Molecule=T -1626.50391616=T pbc="F F F" CCCON1CC1=T
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
Properties=species:S:1:pos:R:3 3012=T CCCCC1CC1=T Molecule=T pbc="F F F" -1939.73342524=T
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
Properties=species:S:1:pos:R:3 3013=T pbc="F F F" Molecule=T -1751.09215618=T CCCCC1CO1=T
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
Properties=species:S:1:pos:R:3 -1812.09799925=T CCCCN1CC1=T Molecule=T pbc="F F F" 3014=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCOC1CC1=T -1754.36336304=T 3015=T
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
Properties=species:S:1:pos:R:3 3016=T Molecule=T CCCOC1CN1=T pbc="F F F" -1629.49525380=T
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
Properties=species:S:1:pos:R:3 -1568.77555505=T CCCOC1CO1=T Molecule=T 3017=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1748.07069808=T 3018=T Molecule=T pbc="F F F" COCCC1CC1=T
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
Properties=species:S:1:pos:R:3 3019=T Molecule=T COCCC1CN1=T pbc="F F F" -1624.18338615=T
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
Properties=species:S:1:pos:R:3 COCCC1CO1=T -1559.18156278=T Molecule=T pbc="F F F" 3020=T
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
Properties=species:S:1:pos:R:3 -1567.53559634=T OCCOC1CC1=T Molecule=T pbc="F F F" 3021=T
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
Properties=species:S:1:pos:R:3 OCCOC1CN1=T Molecule=T 3022=T pbc="F F F" -1443.63824425=T
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
Properties=species:S:1:pos:R:3 3023=T Molecule=T pbc="F F F" OCCOC1CO1=T -1381.37926477=T
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
Properties=species:S:1:pos:R:3 -1387.20569019=T 3024=T Molecule=T pbc="F F F" C#CC#CC1CC1=T
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
Properties=species:S:1:pos:R:3 C#CC#CC1CN1=T 3025=T Molecule=T -1260.88615155=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3026=T -1194.87529296=T Molecule=T C#CC#CC1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3027=T Molecule=T pbc="F F F" -1300.89866534=T N#CC#CC1CC1=T
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
Properties=species:S:1:pos:R:3 N#CC#CC1CN1=T -1173.52177324=T Molecule=T pbc="F F F" 3028=T
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
Properties=species:S:1:pos:R:3 N#CC#CC1CO1=T Molecule=T pbc="F F F" 3029=T -1106.83006687=T
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
Properties=species:S:1:pos:R:3 -1656.86282427=T 3030=T Molecule=T C#CCCC1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CCCC1CO1=T -1468.98397921=T Molecule=T 3031=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1528.06525074=T 3032=T C#CCCN1CC1=T
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
Properties=species:S:1:pos:R:3 C#CCOC1CC1=T -1461.52289163=T Molecule=T pbc="F F F" 3033=T
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
Properties=species:S:1:pos:R:3 3034=T -1575.44660822=T N#CCCC1CC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3035=T N#CCCC1CN1=T -1449.86690324=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3036=T -1387.15360691=T Molecule=T pbc="F F F" N#CCCC1CO1=T
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
Properties=species:S:1:pos:R:3 N#CCCN1CC1=T 3037=T Molecule=T -1446.32712233=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CCNC1CC1=T 3038=T Molecule=T pbc="F F F" -1445.07147588=T
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
Properties=species:S:1:pos:R:3 -1378.77196293=T Molecule=T 3039=T pbc="F F F" N#CCOC1CC1=T
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
Properties=species:S:1:pos:R:3 3040=T Molecule=T pbc="F F F" O=CC#CC1CC1 -1355.15250652=T
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
Properties=species:S:1:pos:R:3 3041=T pbc="F F F" Molecule=T O=CC#CC1CN1 -1228.23306882=T
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
Properties=species:S:1:pos:R:3 -1161.94485105=T 3042=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1380.74297017=T 3043=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3044=T -1318.24490959=T 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
Properties=species:S:1:pos:R:3 3045=T pbc="F F F" Molecule=T O=CCCC1CC1 -1631.51457927=T
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
Properties=species:S:1:pos:R:3 -1443.65016693=T Molecule=T pbc="F F F" O=CCCC1CO1 3046=T
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
Properties=species:S:1:pos:R:3 -1502.33359745=T pbc="F F F" Molecule=T O=CCCN1CC1 3047=T
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
Properties=species:S:1:pos:R:3 -1438.25546803=T 3048=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3049=T pbc="F F F" Molecule=T O=CNCC1CC1 -1527.44025131=T
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
Properties=species:S:1:pos:R:3 O=CNCC1CN1 pbc="F F F" Molecule=T -1401.91890471=T 3050=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CNCC1CO1 -1339.54822855=T 3051=T
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
Properties=species:S:1:pos:R:3 -1457.46918046=T 3052=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3053=T O=COCC1CN1 -1331.29020394=T
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
Properties=species:S:1:pos:R:3 -1268.29892091=T 3054=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1662.74384302=T 3055=T Molecule=T pbc="F F F" CC#CCC1CC1=T
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
Properties=species:S:1:pos:R:3 3056=T -1537.65234041=T CC#CCC1CN1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC#CCC1CO1=T 3057=T Molecule=T -1474.43138891=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1532.97425732=T 3058=T CC#CCN1CC1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN=COC1CC1 -1503.84526777=T 3059=T
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
Properties=species:S:1:pos:R:3 CCC#CC1CC1=T 3060=T Molecule=T -1663.85704482=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1538.34009079=T 3061=T CCC#CC1CN1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC#CC1CO1=T 3062=T Molecule=T -1473.12930677=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3063=T OCC#CC1CC1=T -1471.35157244=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC#CC1CN1=T Molecule=T -1347.52575643=T pbc="F F F" 3064=T
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
Properties=species:S:1:pos:R:3 OCC#CC1CO1=T -1282.09220655=T Molecule=T pbc="F F F" 3065=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" COC=NC1CC1 Molecule=T 3066=T -1504.60204418=T
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
Properties=species:S:1:pos:R:3 3067=T CCCCC1CC1=T Molecule=T -1939.70204977=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3068=T Molecule=T -1752.25116617=T CCCCC1CO1=T
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
Properties=species:S:1:pos:R:3 3069=T CCCCN1CC1=T Molecule=T pbc="F F F" -1810.90133869=T
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
Properties=species:S:1:pos:R:3 3070=T pbc="F F F" Molecule=T CCCOC1CC1=T -1748.66745959=T
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
Properties=species:S:1:pos:R:3 3071=T -1748.98811693=T pbc="F F F" CCOCC1CC1=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1623.74538454=T 3072=T Molecule=T CCOCC1CN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1560.10086415=T CCOCC1CO1=T 3073=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3074=T Molecule=T pbc="F F F" COCCC1CC1=T -1745.91206551=T
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
Properties=species:S:1:pos:R:3 COCCC1CO1=T Molecule=T 3075=T pbc="F F F" -1558.18131269=T
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
Properties=species:S:1:pos:R:3 -1616.50580779=T Molecule=T pbc="F F F" 3076=T COCCN1CC1=T
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
Properties=species:S:1:pos:R:3 -1750.27890391=T Molecule=T pbc="F F F" OCCCC1CC1=T 3077=T
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
Properties=species:S:1:pos:R:3 3078=T -1562.64164999=T OCCCC1CO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1621.16192805=T OCCCN1CC1=T Molecule=T pbc="F F F" 3079=T
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
Properties=species:S:1:pos:R:3 OCCOC1CC1=T Molecule=T -1561.23540127=T pbc="F F F" 3080=T
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
Properties=species:S:1:pos:R:3 3081=T Molecule=T -1529.90197096=T pbc="F F F" CC1CC#CN1C=T
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
Properties=species:S:1:pos:R:3 -1447.20375305=T Molecule=T pbc="F F F" CC1CC#NN1C=T 3082=T
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
Properties=species:S:1:pos:R:3 CC1CCC1C#C=T -1660.57830784=T Molecule=T pbc="F F F" 3083=T
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
Properties=species:S:1:pos:R:3 -1579.10247838=T 3084=T Molecule=T CC1CCC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3085=T CC1COC1C#C=T Molecule=T pbc="F F F" -1473.66457234=T
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
Properties=species:S:1:pos:R:3 CC1COC1C#N=T 3086=T Molecule=T pbc="F F F" -1391.28763929=T
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
Properties=species:S:1:pos:R:3 -1334.80990455=T 3087=T Molecule=T NC1CNC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1COC1C#N=T Molecule=T 3088=T pbc="F F F" -1268.90258502=T
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
Properties=species:S:1:pos:R:3 OC1COC1C#C=T 3089=T Molecule=T pbc="F F F" -1286.08944187=T
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
Properties=species:S:1:pos:R:3 -1203.14524025=T 3090=T Molecule=T OC1COC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1634.74060545=T CC1CCC1C=O 3091=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3092=T -1520.26217049=T Molecule=T pbc="F F F" CC1CCN1C=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
Properties=species:S:1:pos:R:3 3093=T Molecule=T -1505.33434774=T pbc="F F F" CC1CC=ON1C=T
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
Properties=species:S:1:pos:R:3 CC1COC1C=O pbc="F F F" Molecule=T -1447.77604169=T 3094=T
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
Properties=species:S:1:pos:R:3 OC1COC1C=O -1258.53361855=T Molecule=T pbc="F F F" 3095=T
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
Properties=species:S:1:pos:R:3 -1750.07684586=T 3096=T pbc="F F F" CC1CCC1CO=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1620.16042294=T Molecule=T 3097=T pbc="F F F" CC1CCON1C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3098=T Molecule=T -1565.67440326=T CC1COC1CO=T
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
Properties=species:S:1:pos:R:3 -1939.52007202=T CCC1CCC1C=T 3099=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3100=T Molecule=T pbc="F F F" CCC1CCC1O=T -1753.05877085=T
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
Properties=species:S:1:pos:R:3 -1809.99333249=T Molecule=T 3101=T pbc="F F F" CCC1CCN1C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1566.27367480=T Molecule=T CCC1COC1O=T 3102=T
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
Properties=species:S:1:pos:R:3 CCN1CCC1C=T Molecule=T -1811.91037391=T pbc="F F F" 3103=T
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
Properties=species:S:1:pos:R:3 3104=T -1747.17837962=T Molecule=T pbc="F F F" COC1CCC1C=T
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
Properties=species:S:1:pos:R:3 3105=T COC1CCC1O=T -1559.31396728=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3106=T Molecule=T -1372.96812785=T COC1COC1O=T
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
Properties=species:S:1:pos:R:3 -1377.54643694=T 3107=T Molecule=T pbc="F F F" OCC1COC1O=T
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
Properties=species:S:1:pos:R:3 3108=T C#CC12CC1CC2=T pbc="F F F" -1519.51731675=T Molecule=T
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
Properties=species:S:1:pos:R:3 C#CC12CC1CO2=T -1324.81869879=T Molecule=T 3109=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC12CC1OC2=T -1325.37592719=T Molecule=T pbc="F F F" 3110=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C#CC12CCC1N2=T Molecule=T -1394.55508110=T 3111=T
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
Properties=species:S:1:pos:R:3 C#CC12CCC1O2=T pbc="F F F" Molecule=T 3112=T -1330.17449210=T
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
Properties=species:S:1:pos:R:3 3113=T pbc="F F F" Molecule=T C#CC12CN1CC2=T -1391.45392930=T
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
Properties=species:S:1:pos:R:3 3114=T Molecule=T pbc="F F F" N#CC12CC1CC2=T -1437.34181424=T
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
Properties=species:S:1:pos:R:3 N#CC12CC1CN2=T 3115=T Molecule=T -1308.39489345=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1240.30384097=T 3116=T Molecule=T pbc="F F F" N#CC12CC1CO2=T
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
Properties=species:S:1:pos:R:3 3117=T -1307.03821798=T Molecule=T pbc="F F F" N#CC12CC1NC2=T
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
Properties=species:S:1:pos:R:3 N#CC12CC1OC2=T Molecule=T -1242.05270986=T pbc="F F F" 3118=T
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
Properties=species:S:1:pos:R:3 N#CC12CCC1N2=T -1311.27767195=T Molecule=T pbc="F F F" 3119=T
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
Properties=species:S:1:pos:R:3 3120=T N#CC12CCC1O2=T Molecule=T pbc="F F F" -1245.41114054=T
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
Properties=species:S:1:pos:R:3 -1307.62180179=T N#CC12CN1CC2=T 3121=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3122=T -1497.00102199=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3123=T -1300.74429801=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 O=CC12CC1OC2 pbc="F F F" Molecule=T -1302.12230880=T 3124=T
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
Properties=species:S:1:pos:R:3 -1372.53326379=T Molecule=T pbc="F F F" O=CC12CCC1N2 3125=T
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
Properties=species:S:1:pos:R:3 3126=T -1303.79022897=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1368.24360906=T Molecule=T 3127=T 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
Properties=species:S:1:pos:R:3 -1800.40498780=T 3128=T Molecule=T CCC12CC1CC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1609.67034715=T 3129=T Molecule=T pbc="F F F" CCC12CC1CO2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC12CC1OC2=T Molecule=T 3130=T -1606.78756865=T
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
Properties=species:S:1:pos:R:3 3131=T -1615.07885126=T Molecule=T pbc="F F F" CCC12CCC1O2=T
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
Properties=species:S:1:pos:R:3 -1606.83463186=T Molecule=T pbc="F F F" COC12CC1CC2=T 3132=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1411.82978927=T Molecule=T COC12CC1OC2=T 3133=T
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
Properties=species:S:1:pos:R:3 3134=T -1611.87980799=T Molecule=T pbc="F F F" OCC12CC1CC2=T
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
Properties=species:S:1:pos:R:3 3135=T OCC12CC1CO2=T Molecule=T -1419.27267908=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC12CC1OC2=T 3136=T Molecule=T pbc="F F F" -1417.95930176=T
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
Properties=species:S:1:pos:R:3 -1490.00617394=T 3137=T Molecule=T pbc="F F F" OCC12CCC1N2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC12CCC1O2=T Molecule=T 3138=T -1426.00773821=T
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
Properties=species:S:1:pos:R:3 3139=T OCC12CN1CC2=T Molecule=T pbc="F F F" -1485.39899941=T
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
Properties=species:S:1:pos:R:3 3140=T Molecule=T -1253.08871889=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3141=T N=C1OCC11CC1 -1381.10567065=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3142=T Molecule=T pbc="F F F" -1256.73392140=T 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
Properties=species:S:1:pos:R:3 N=C1OCC11CO1 3143=T Molecule=T pbc="F F F" -1190.13194889=T
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
Properties=species:S:1:pos:R:3 3144=T -1504.55937354=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3145=T O=C1CCC11CN1 -1379.82492382=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1313.22483384=T O=C1CCC11CO1 3146=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1376.61333036=T O=C1CNC11CC1 3147=T
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
Properties=species:S:1:pos:R:3 3148=T -1311.79222972=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3149=T pbc="F F F" Molecule=T -1395.70216840=T 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
Properties=species:S:1:pos:R:3 -1271.27770836=T 3150=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1204.92234707=T 3151=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3152=T pbc="F F F" Molecule=T -1332.34253732=T 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
Properties=species:S:1:pos:R:3 3153=T -1207.10545251=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1140.24996617=T Molecule=T pbc="F F F" O=C1OCC11CO1 3154=T
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
Properties=species:S:1:pos:R:3 -1801.26655830=T pbc="F F F" Molecule=T CC1CCC11CC1=T 3155=T
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
Properties=species:S:1:pos:R:3 CC1CCC11CO1=T -1616.38030590=T Molecule=T 3156=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3157=T CC1COC11CC1=T Molecule=T -1612.90139340=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC11CC1=T 3158=T Molecule=T pbc="F F F" -1613.32684482=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3159=T Molecule=T CC1OCC11CN1=T -1489.36799681=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1426.66725066=T Molecule=T CC1OCC11CO1=T 3160=T
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
Properties=species:S:1:pos:R:3 OC1CCC11CC1=T Molecule=T pbc="F F F" -1616.31504491=T 3161=T
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
Properties=species:S:1:pos:R:3 3162=T Molecule=T -1492.91781787=T pbc="F F F" OC1CCC11CN1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3163=T OC1CCC11CO1=T -1429.43644995=T
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
Properties=species:S:1:pos:R:3 -1425.12043982=T 3164=T Molecule=T pbc="F F F" OC1COC11CC1=T
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
Properties=species:S:1:pos:R:3 3165=T Molecule=T pbc="F F F" C1CC11CC=CC1 -1685.01854664=T
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
Properties=species:S:1:pos:R:3 3166=T C1CC11CN=CO1 Molecule=T -1390.15874976=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3167=T C1OC11CC=CC1 Molecule=T pbc="F F F" -1499.73570825=T
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
Properties=species:S:1:pos:R:3 C1CC11CCC=C1 Molecule=T pbc="F F F" 3168=T -1686.16877150=T
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
Properties=species:S:1:pos:R:3 -1391.21610321=T Molecule=T pbc="F F F" C1CC11COC=N1 3169=T
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
Properties=species:S:1:pos:R:3 3170=T C1CC11OCC=C1 pbc="F F F" -1496.27248349=T Molecule=T
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
Properties=species:S:1:pos:R:3 3171=T -1563.27668958=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1OC11CCC=C1 -1500.81502454=T 3172=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1817.42931969=T 3173=T Molecule=T C1CC11CCCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3174=T C1CC11CCCO1=T -1628.90978747=T
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
Properties=species:S:1:pos:R:3 3175=T Molecule=T pbc="F F F" C1CC11CCOC1=T -1626.69028648=T
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
Properties=species:S:1:pos:R:3 C1CC11COCO1=T Molecule=T -1440.22710278=T pbc="F F F" 3176=T
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
Properties=species:S:1:pos:R:3 -1502.49110233=T Molecule=T pbc="F F F" 3177=T C1NC11CCOC1=T
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
Properties=species:S:1:pos:R:3 -1632.49474906=T 3178=T Molecule=T pbc="F F F" C1OC11CCCC1=T
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
Properties=species:S:1:pos:R:3 3179=T -1440.42790581=T C1OC11CCOC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3180=T -1798.01417672=T Molecule=T CC1CC1C1CC1=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1612.79848185=T Molecule=T 3181=T CC1CC1C1CO1=T
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 
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H       0.47998509      -1.25583712      -1.62620183 
H       1.65600530       0.13351634      -1.43662535 
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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
Properties=species:S:1:pos:R:3 CC1CC1N1CC1=T Molecule=T pbc="F F F" 3182=T -1669.77194907=T
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
Properties=species:S:1:pos:R:3 -1549.61706345=T Molecule=T pbc="F F F" CC1CN1C1CN1=T 3183=T
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
Properties=species:S:1:pos:R:3 3184=T -1487.67497626=T CC1CN1C1CO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3185=T -1615.07822375=T Molecule=T pbc="F F F" CC1CO1C1CC1=T
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
Properties=species:S:1:pos:R:3 -1489.93275533=T 3186=T Molecule=T pbc="F F F" CC1CO1C1CN1=T
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
Properties=species:S:1:pos:R:3 CC1CO1C1CO1=T 3187=T Molecule=T pbc="F F F" -1425.04827623=T
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
Properties=species:S:1:pos:R:3 3188=T pbc="F F F" Molecule=T OC1CC1C1CC1=T -1613.12729681=T
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
Properties=species:S:1:pos:R:3 -1488.48446347=T Molecule=T 3189=T pbc="F F F" OC1CC1C1CN1=T
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
Properties=species:S:1:pos:R:3 -1424.75962188=T Molecule=T OC1CC1C1CO1=T pbc="F F F" 3190=T
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
Properties=species:S:1:pos:R:3 -1549.38237491=T Molecule=T pbc="F F F" 3191=T 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
Properties=species:S:1:pos:R:3 O1C2C=CC1C=C2 Molecule=T 3192=T pbc="F F F" -1355.46626125=T
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
Properties=species:S:1:pos:R:3 3193=T C1CC2CC1C=C2 Molecule=T pbc="F F F" -1693.72524052=T
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
Properties=species:S:1:pos:R:3 -1505.02122051=T 3194=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1502.76469646=T 3195=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3196=T C1OC2OC1C=C2 -1315.80515277=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3197=T C1CC2CC1CO2=T -1643.78427192=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1832.68030983=T Molecule=T pbc="F F F" C1CC2CCC1C2=T 3198=T
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
Properties=species:S:1:pos:R:3 C1CC2CCC1O2=T -1647.01155312=T Molecule=T pbc="F F F" 3199=T
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
Properties=species:S:1:pos:R:3 -1460.45110545=T Molecule=T pbc="F F F" C1CC2OCC1O2=T 3200=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T C1OC2CC1CO2=T 3201=T -1458.31631824=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1453.08665433=T Molecule=T 3202=T C1OC2COC1C2=T
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
Properties=species:S:1:pos:R:3 3203=T pbc="F F F" Molecule=T CC1C2CC2C1=O -1501.40802099=T
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
Properties=species:S:1:pos:R:3 CC1C2CN2C1=O -1380.32818641=T 3204=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1372.33810834=T 3205=T CC1C2NC2C1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1308.47270463=T 3206=T CC1C2OC2C1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3207=T Molecule=T -1373.92382477=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1385.53274995=T CN1C2CC2C1=O Molecule=T pbc="F F F" 3208=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC1C2CC2C1=O Molecule=T -1313.77264960=T 3209=T
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
Properties=species:S:1:pos:R:3 3210=T -1243.20230721=T Molecule=T OC1C2CN2C1=N pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1191.40202805=T Molecule=T 3211=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1C2NC2C1=O Molecule=T pbc="F F F" 3212=T -1184.94809316=T
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
Properties=species:S:1:pos:R:3 -1117.28249210=T Molecule=T pbc="F F F" OC1C2OC2C1=O 3213=T
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
Properties=species:S:1:pos:R:3 3214=T -1487.48358587=T CC1COC2CN12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3215=T pbc="F F F" Molecule=T CC1C2CC2C1C=T -1798.62725347=T
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
Properties=species:S:1:pos:R:3 CC1C2CC2C1O=T 3216=T -1613.85520780=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1490.85707678=T 3217=T Molecule=T pbc="F F F" CC1C2NC2C1O=T
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
Properties=species:S:1:pos:R:3 CC1C2OC2C1C=T 3218=T Molecule=T pbc="F F F" -1612.25380363=T
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
Properties=species:S:1:pos:R:3 CC1C2OC2C1O=T pbc="F F F" Molecule=T 3219=T -1427.77417737=T
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
Properties=species:S:1:pos:R:3 OC1C2CC2C1O=T -1430.57851718=T Molecule=T 3220=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3221=T OC1C2NC2C1O=T Molecule=T pbc="F F F" -1305.14313938=T
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
Properties=species:S:1:pos:R:3 OC1C2OC2C1O=T Molecule=T -1240.65712880=T pbc="F F F" 3222=T
O       0.13572749       1.36971375       0.22137572 
C       0.05967326      -0.01463502       0.05972591 
C      -1.33936499      -0.63315201      -0.00759091 
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C      -1.09329579      -1.19998253      -1.34536506 
C       0.32745998      -0.63149223      -1.39704668 
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H       0.70651576      -0.47074764       0.81299736 
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H       1.10836575      -1.39528705      -1.37143180 
H      -0.14456563       0.80996153      -2.56408046 
17
Properties=species:S:1:pos:R:3 -1642.35543286=T CC12CC1C1CC21=T Molecule=T pbc="F F F" 3223=T
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 
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H      -1.51487128      -1.64048845       0.42193874 
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H       0.88087544      -2.74912164      -2.03498301 
H      -0.60909704      -2.62697315      -1.01365483 
H       1.19563126      -0.24304323      -1.96902554 
16
Properties=species:S:1:pos:R:3 3224=T -1517.97427097=T CC12CC1C1CN21=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3225=T CC12CC1C1NC21=T -1517.52936676=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1456.25808718=T 3226=T Molecule=T pbc="F F F" CC12CC1C1OC21=T
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
Properties=species:S:1:pos:R:3 -1516.45444304=T 3227=T Molecule=T CC12CC1N1CC21=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1518.05835724=T CC12CN1C1CC21=T Molecule=T 3228=T pbc="F F F"
C       0.04874055       1.48477248       0.05130257 
C      -0.10147213      -0.00371229      -0.04868950 
C      -0.96717375      -0.81853342       0.82950739 
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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
Properties=species:S:1:pos:R:3 3229=T CC12NC1C1CC21=T Molecule=T pbc="F F F" -1519.05170473=T
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
Properties=species:S:1:pos:R:3 CC12NC1C1NC21=T 3230=T -1387.46861666=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1326.08815044=T 3231=T Molecule=T pbc="F F F" CC12NC1C1OC21=T
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
Properties=species:S:1:pos:R:3 3232=T -1459.35170887=T Molecule=T pbc="F F F" CC12OC1C1CC21=T
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
Properties=species:S:1:pos:R:3 3233=T pbc="F F F" Molecule=T CC12OC1C1NC21=T -1327.66821928=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC12OC1C1OC21=T Molecule=T -1265.33707622=T 3234=T
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
Properties=species:S:1:pos:R:3 -1453.96203004=T Molecule=T pbc="F F F" OC12CC1C1CC21=T 3235=T
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 
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H       1.37174763      -2.78425990       1.70913790 
H       1.23108923      -2.58676677      -0.08489122 
H       1.11357476      -0.26628346       2.04006832 
14
Properties=species:S:1:pos:R:3 3236=T -1328.89500030=T Molecule=T OC12CC1C1NC21=T pbc="F F F"
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 
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H      -0.69494991      -0.29525728      -2.01381921 
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H       1.26682684      -2.65122267       1.58596028 
H       1.15589557      -0.30335910       2.04230440 
13
Properties=species:S:1:pos:R:3 -1267.18571911=T OC12CC1C1OC21=T Molecule=T 3237=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 OC12CC1N1CC21=T 3238=T Molecule=T pbc="F F F" -1327.57848543=T
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 
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H       1.07703064      -2.61994186      -0.15956856 
H       1.05021611      -0.34071214       2.03550915 
19
Properties=species:S:1:pos:R:3 -1797.25238023=T CC1CC1C1CC1=T 3239=T Molecule=T pbc="F F F"
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 
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H      -0.77664902       1.86520705       0.89509798 
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H       0.73556907       4.24564428      -0.43043726 
H       2.23728036       4.14068991       0.59278795 
17
Properties=species:S:1:pos:R:3 -1609.29886154=T 3240=T Molecule=T pbc="F F F" CC1CC1C1CO1=T
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 
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H       2.52468211       3.94037656       0.08773198 
H       0.71607259       4.07417809       0.38951839 
18
Properties=species:S:1:pos:R:3 3241=T -1667.96534931=T Molecule=T pbc="F F F" CC1CC1N1CC1=T
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
Properties=species:S:1:pos:R:3 3242=T Molecule=T pbc="F F F" CC1CN1N1CC1=T -1542.96671810=T
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
Properties=species:S:1:pos:R:3 3243=T CC1CO1C1CO1=T Molecule=T pbc="F F F" -1421.82162254=T
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
Properties=species:S:1:pos:R:3 -1480.50191552=T CC1CO1N1CC1=T Molecule=T pbc="F F F" 3244=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1605.61287092=T Molecule=T C1CC1OC1CC1=T 3245=T
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
Properties=species:S:1:pos:R:3 -1656.23719733=T C1CC11CC2CC12=T Molecule=T 3246=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3247=T -1529.23492839=T Molecule=T pbc="F F F" C1CC11CC2NC12=T
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
Properties=species:S:1:pos:R:3 -1467.29158618=T 3248=T Molecule=T pbc="F F F" C1CC11CC2OC12=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3249=T Molecule=T C1C2N1CC21CC1=T -1529.23053582=T
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
Properties=species:S:1:pos:R:3 3250=T -1464.28895337=T Molecule=T pbc="F F F" C1CC11OC2CC12=T
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
Properties=species:S:1:pos:R:3 C1NC11CC2NC12=T 3251=T -1405.09410263=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3252=T C1NC11CC2OC12=T Molecule=T pbc="F F F" -1342.75668447=T
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
Properties=species:S:1:pos:R:3 C1NC11CN2CC12=T 3253=T Molecule=T -1405.03260670=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C2CC3CO3C12=T 3254=T Molecule=T -1471.37165274=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1342.77488224=T Molecule=T 3255=T pbc="F F F" C1OC11CC2NC12=T
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
Properties=species:S:1:pos:R:3 -1279.93357398=T C1OC11CC2OC12=T Molecule=T pbc="F F F" 3256=T
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
Properties=species:S:1:pos:R:3 C1OC11CN2CC12=T -1342.35947097=T Molecule=T pbc="F F F" 3257=T
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
Properties=species:S:1:pos:R:3 3258=T C1C=CC=CC=C1 -1569.31333067=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1696.31559961=T 3259=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3260=T C1OCC=CC=C1 -1503.19077539=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3261=T pbc="F F F" Molecule=T C1CC=CCC=C1 -1690.76590587=T
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
Properties=species:S:1:pos:R:3 C1OC=NCC=C1 3262=T Molecule=T pbc="F F F" -1388.39419313=T
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
Properties=species:S:1:pos:R:3 3263=T Molecule=T pbc="F F F" C1CC=CCCO1 -1634.99098173=T
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
Properties=species:S:1:pos:R:3 C1CCC=CCC1 pbc="F F F" Molecule=T 3264=T -1825.15647130=T
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
Properties=species:S:1:pos:R:3 3265=T Molecule=T C1CCN=COC1 pbc="F F F" -1524.96284393=T
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
Properties=species:S:1:pos:R:3 -1339.03806335=T C1CN=COCO1 Molecule=T pbc="F F F" 3266=T
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
Properties=species:S:1:pos:R:3 C1COCC=CC1 pbc="F F F" Molecule=T -1633.41656047=T 3267=T
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
Properties=species:S:1:pos:R:3 3268=T C1OCC=CCO1 Molecule=T pbc="F F F" -1446.34092753=T
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
Properties=species:S:1:pos:R:3 3269=T -1956.23692428=T C1CCCCCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1767.20220678=T pbc="F F F" Molecule=T C1CCCOCC1=T 3270=T
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
Properties=species:S:1:pos:R:3 -1583.21203790=T C1CCOCOC1=T Molecule=T pbc="F F F" 3271=T
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
Properties=species:S:1:pos:R:3 3272=T -1574.50785405=T Molecule=T C1COCCOC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1250.93824394=T Molecule=T 3273=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3274=T -1381.72627751=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1251.69564787=T 3275=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3276=T N=C1OC2COC12 Molecule=T pbc="F F F" -1187.63822626=T
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
Properties=species:S:1:pos:R:3 3277=T -1500.88593311=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1385.18573721=T Molecule=T O=C1CC2CCN12 3278=T
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
Properties=species:S:1:pos:R:3 -1308.36289047=T Molecule=T pbc="F F F" O=C1CC2COC12 3279=T
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
Properties=species:S:1:pos:R:3 -1311.50232034=T Molecule=T pbc="F F F" O=C1CC2OCC12 3280=T
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
Properties=species:S:1:pos:R:3 -1370.91491687=T pbc="F F F" Molecule=T O=C1CN2CCC12 3281=T
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
Properties=species:S:1:pos:R:3 -1396.16652541=T pbc="F F F" Molecule=T 3282=T 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
Properties=species:S:1:pos:R:3 3283=T pbc="F F F" Molecule=T -1202.43740957=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 3284=T Molecule=T O=C1OC2CCC12 -1332.71904300=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3285=T Molecule=T -1202.31567274=T 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
Properties=species:S:1:pos:R:3 3286=T -1137.57112825=T pbc="F F F" O=C1OC2COC12 Molecule=T
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
Properties=species:S:1:pos:R:3 3287=T CC1CC2CCC12=T -1799.56349760=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2COC12=T -1613.16180983=T Molecule=T pbc="F F F" 3288=T
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
Properties=species:S:1:pos:R:3 CC1CC2OCC12=T pbc="F F F" Molecule=T -1611.85345259=T 3289=T
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
Properties=species:S:1:pos:R:3 CC1OC2CCC12=T 3290=T -1615.12905202=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1426.85864105=T Molecule=T 3291=T pbc="F F F" CC1OC2COC12=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1482.65176296=T 3292=T CN1CC2OCC12=T
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
Properties=species:S:1:pos:R:3 OC1CC2CCC12=T -1614.04095060=T Molecule=T pbc="F F F" 3293=T
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
Properties=species:S:1:pos:R:3 3294=T OC1CC2COC12=T Molecule=T -1423.43996946=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3295=T OC1CC2OCC12=T -1425.94561477=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3296=T Molecule=T -1484.93024984=T pbc="F F F" OC1CN2CCC12=T
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
Properties=species:S:1:pos:R:3 -1515.70896179=T C#CC1CC2CC12=T 3297=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3298=T Molecule=T -1388.55232551=T pbc="F F F" C#CC1CC2CN12=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1388.63578427=T Molecule=T 3299=T C#CC1CC2NC12=T
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
Properties=species:S:1:pos:R:3 -1326.67612681=T C#CC1CC2OC12=T Molecule=T pbc="F F F" 3300=T
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
Properties=species:S:1:pos:R:3 C#CC1OC2CC12=T -1321.60271276=T Molecule=T pbc="F F F" 3301=T
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
Properties=species:S:1:pos:R:3 -1434.08064753=T 3302=T Molecule=T pbc="F F F" N#CC1CC2CC12=T
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
Properties=species:S:1:pos:R:3 -1305.40857589=T pbc="F F F" Molecule=T 3303=T N#CC1CC2CN12=T
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
Properties=species:S:1:pos:R:3 N#CC1CC2NC12=T 3304=T -1306.96417186=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1244.24648296=T Molecule=T pbc="F F F" N#CC1CC2OC12=T 3305=T
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
Properties=species:S:1:pos:R:3 3306=T -1305.91811358=T Molecule=T pbc="F F F" N#CC1CN2CC12=T
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
Properties=species:S:1:pos:R:3 3307=T -1302.30867911=T pbc="F F F" N#CC1NC2CC12=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1237.73230717=T N#CC1OC2CC12=T Molecule=T pbc="F F F" 3308=T
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
Properties=species:S:1:pos:R:3 -1490.96751844=T Molecule=T pbc="F F F" O=CC1CC2CC12 3309=T
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
Properties=species:S:1:pos:R:3 3310=T -1363.19090282=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3311=T -1364.16730755=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1301.79788641=T 3312=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3313=T -1363.46512445=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3314=T O=CC1OC2CC12 -1296.03672197=T
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
Properties=species:S:1:pos:R:3 3315=T pbc="F F F" Molecule=T -1380.20582207=T 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
Properties=species:S:1:pos:R:3 -1368.10743950=T Molecule=T CN=C1OC2CC12 pbc="F F F" 3316=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1797.86043690=T 3317=T CCC1CC2CC12=T
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
Properties=species:S:1:pos:R:3 3318=T CCC1CC2OC12=T -1610.68879502=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3319=T -1607.95850132=T CCC1OC2CC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3320=T -1607.11512859=T COC1CC2CC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3321=T -1478.88545113=T COC1CC2NC12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3322=T Molecule=T COC1CC2OC12=T -1416.70993041=T
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
Properties=species:S:1:pos:R:3 COC1CN2CC12=T -1479.62277475=T 3323=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3324=T OCC1CC2CC12=T Molecule=T pbc="F F F" -1608.66507698=T
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
Properties=species:S:1:pos:R:3 -1483.70723389=T OCC1CC2CN12=T Molecule=T 3325=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1483.29621518=T 3326=T OCC1CC2NC12=T
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
Properties=species:S:1:pos:R:3 -1421.45139196=T Molecule=T pbc="F F F" OCC1CC2OC12=T 3327=T
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
Properties=species:S:1:pos:R:3 3328=T -1481.71363630=T Molecule=T pbc="F F F" OCC1CN2CC12=T
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
Properties=species:S:1:pos:R:3 3329=T -1419.43081147=T Molecule=T pbc="F F F" OCC1OC2CC12=T
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
Properties=species:S:1:pos:R:3 C1C2CC=CCC12 3330=T Molecule=T pbc="F F F" -1688.92291055=T
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
Properties=species:S:1:pos:R:3 3331=T -1387.99760714=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1C=CCC2OC12 3332=T Molecule=T pbc="F F F" -1504.59639660=T
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
Properties=species:S:1:pos:R:3 3333=T C1C2CCC=CC12 Molecule=T -1688.93420573=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1388.94451893=T C1C2COC=NC12 Molecule=T pbc="F F F" 3334=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1494.32030154=T 3335=T 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
Properties=species:S:1:pos:R:3 -1562.35111311=T Molecule=T 3336=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3337=T Molecule=T pbc="F F F" C1CC2OC2C=C1 -1503.39722600=T
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
Properties=species:S:1:pos:R:3 C1C2CCCCC12=T 3338=T Molecule=T -1819.06900194=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1625.91342975=T 3339=T C1C2CCCOC12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1628.78365806=T 3340=T Molecule=T pbc="F F F" C1C2CCOCC12=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3341=T Molecule=T C1C2COCCN12=T -1497.27022355=T
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
Properties=species:S:1:pos:R:3 3342=T C1C2COCOC12=T Molecule=T pbc="F F F" -1437.68443441=T
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
Properties=species:S:1:pos:R:3 -1433.25421756=T 3343=T Molecule=T pbc="F F F" C1C2OCCOC12=T
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
Properties=species:S:1:pos:R:3 -1504.80974982=T C1CC2NC2CO1=T Molecule=T pbc="F F F" 3344=T
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
Properties=species:S:1:pos:R:3 -1443.96392167=T Molecule=T pbc="F F F" C1CC2OC2CO1=T 3345=T
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
Properties=species:S:1:pos:R:3 -1636.63505654=T 3346=T C1CCC2OC2C1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C1CC2=CCCC12 Molecule=T 3347=T pbc="F F F" -1677.14644035=T
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
Properties=species:S:1:pos:R:3 -1485.58787976=T 3348=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1376.69302406=T 3349=T Molecule=T C1OC2=NCCC12 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1483.33888583=T Molecule=T 3350=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3351=T Molecule=T -1687.69550203=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1394.12837466=T C1CC2N=COC12 Molecule=T pbc="F F F" 3352=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1499.12074897=T Molecule=T C1OC2C=CCC12 3353=T
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
Properties=species:S:1:pos:R:3 -1500.23018571=T 3354=T Molecule=T C1OC2CC=CC12 pbc="F F F"
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
Properties=species:S:1:pos:R:3 3355=T -1820.30707812=T C1CC2CCCC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3356=T Molecule=T -1630.72391734=T C1CC2COCC12=T
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
Properties=species:S:1:pos:R:3 3357=T Molecule=T pbc="F F F" C1CC2OCCC12=T -1632.34477430=T
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
Properties=species:S:1:pos:R:3 -1446.10749401=T C1CC2OCOC12=T Molecule=T 3358=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3359=T -1631.08034272=T Molecule=T pbc="F F F" C1OC2CCCC12=T
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
Properties=species:S:1:pos:R:3 3360=T C1OC2CCOC12=T Molecule=T pbc="F F F" -1445.16183724=T
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
Properties=species:S:1:pos:R:3 -1439.65293161=T C1OC2COCC12=T Molecule=T 3361=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1685.53184938=T pbc="F F F" Molecule=T CC1C2CC=CC12 3362=T
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
Properties=species:S:1:pos:R:3 CC1C2OC=NC12 Molecule=T -1388.56801325=T pbc="F F F" 3363=T
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
Properties=species:S:1:pos:R:3 3364=T OC1C2CC=CC12 -1498.96826417=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3365=T -1199.85709064=T Molecule=T OC1C2OC=NC12 pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3366=T Molecule=T -1816.69764365=T CC1C2CCCC12=T
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
Properties=species:S:1:pos:R:3 -1626.25793245=T CC1C2CCOC12=T 3367=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3368=T CC1C2COCC12=T Molecule=T -1629.19342175=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3369=T CC1C2OCOC12=T -1437.22886254=T
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
Properties=species:S:1:pos:R:3 -1499.45646654=T Molecule=T CN1C2COCC12=T pbc="F F F" 3370=T
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
Properties=species:S:1:pos:R:3 OC1C2CCCC12=T -1631.34326919=T Molecule=T pbc="F F F" 3371=T
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
Properties=species:S:1:pos:R:3 -1440.20074738=T pbc="F F F" Molecule=T 3372=T OC1C2CCOC12=T
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
Properties=species:S:1:pos:R:3 3373=T -1443.03834520=T pbc="F F F" OC1C2COCC12=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1247.79002894=T OC1C2OCOC12=T 3374=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1516.68536652=T 3375=T Molecule=T pbc="F F F" C#CC1C2CCC12=T
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
Properties=species:S:1:pos:R:3 3376=T -1389.22627068=T Molecule=T pbc="F F F" C#CC1C2CCN12=T
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
Properties=species:S:1:pos:R:3 3377=T C#CC1C2COC12=T Molecule=T pbc="F F F" -1322.27226536=T
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
Properties=species:S:1:pos:R:3 N#CC1C2CCC12=T -1434.87256448=T Molecule=T pbc="F F F" 3378=T
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
Properties=species:S:1:pos:R:3 -1305.86979535=T N#CC1C2CCN12=T Molecule=T pbc="F F F" 3379=T
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
Properties=species:S:1:pos:R:3 -1239.72025716=T pbc="F F F" Molecule=T N#CC1C2COC12=T 3380=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1490.51320159=T O=CC1C2CCC12 3381=T
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
Properties=species:S:1:pos:R:3 3382=T pbc="F F F" Molecule=T -1362.86648042=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1297.37268963=T Molecule=T 3383=T 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
Properties=species:S:1:pos:R:3 -1373.78451767=T 3384=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1797.04969467=T 3385=T Molecule=T CCC1C2CCC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3386=T CCC1C2COC12=T Molecule=T pbc="F F F" -1604.92449303=T
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
Properties=species:S:1:pos:R:3 COC1C2CCC12=T 3387=T -1605.35370951=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1411.12760617=T Molecule=T pbc="F F F" 3388=T COC1C2COC12=T
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
Properties=species:S:1:pos:R:3 -1608.36073489=T OCC1C2CCC12=T Molecule=T pbc="F F F" 3389=T
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
Properties=species:S:1:pos:R:3 3390=T OCC1C2CCN12=T Molecule=T pbc="F F F" -1480.75103678=T
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
Properties=species:S:1:pos:R:3 3391=T OCC1C2COC12=T Molecule=T pbc="F F F" -1416.20666781=T
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
Properties=species:S:1:pos:R:3 CC1C2CC=OC12=T -1501.08234357=T 3392=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1381.09688551=T 3393=T Molecule=T pbc="F F F" CC1C2CC=ON12=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3394=T -1372.82882075=T 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
Properties=species:S:1:pos:R:3 3395=T Molecule=T -1388.38854554=T pbc="F F F" CC1C2NC=OC12=T
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
Properties=species:S:1:pos:R:3 Molecule=T -1374.04807165=T CC1C2OC=NC12=T pbc="F F F" 3396=T
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
Properties=species:S:1:pos:R:3 -1324.56267492=T CC1C2OC=OC12=T Molecule=T pbc="F F F" 3397=T
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
Properties=species:S:1:pos:R:3 3398=T -1368.99599291=T Molecule=T pbc="F F F" CN1C2CC=OC12=T
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
Properties=species:S:1:pos:R:3 3399=T OC1C2CC=OC12=T Molecule=T -1314.76662460=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3400=T Molecule=T OC1C2NC=OC12=T pbc="F F F" -1199.79308467=T
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
Properties=species:S:1:pos:R:3 3401=T -1185.80025102=T Molecule=T pbc="F F F" OC1C2OC=NC12=T
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
Properties=species:S:1:pos:R:3 OC1C2OC=OC12=T -1136.45604393=T 3402=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1485.93991258=T 3403=T CC1C2COCN12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1796.89720987=T pbc="F F F" Molecule=T 3404=T CC1C2CCCC12=T
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
Properties=species:S:1:pos:R:3 3405=T -1612.68615766=T Molecule=T CC1C2CCOC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1608.12541883=T Molecule=T CC1C2OCCC12=T pbc="F F F" 3406=T
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
Properties=species:S:1:pos:R:3 CC1CC2COC12=T -1612.23811589=T Molecule=T pbc="F F F" 3407=T
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
Properties=species:S:1:pos:R:3 3408=T -1422.57902647=T Molecule=T pbc="F F F" CC1OC2COC12=T
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
Properties=species:S:1:pos:R:3 3409=T Molecule=T CN1C2CCOC12=T pbc="F F F" -1482.99250060=T
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
Properties=species:S:1:pos:R:3 -1430.25032973=T pbc="F F F" Molecule=T OC1C2CCOC12=T 3410=T
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
Properties=species:S:1:pos:R:3 -1388.71736050=T Molecule=T pbc="F F F" O=C1C=CC2CC12 3411=T
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
Properties=species:S:1:pos:R:3 3412=T -1267.73918247=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3413=T O=C1C=CC2NC12 -1258.96848262=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3414=T Molecule=T -1193.56630821=T 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
Properties=species:S:1:pos:R:3 3415=T Molecule=T -1397.26592200=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3416=T -1270.34899435=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1270.13438611=T 3417=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N=C1OCC2OC12 Molecule=T pbc="F F F" 3418=T -1206.60156241=T
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
Properties=species:S:1:pos:R:3 -1521.00200416=T Molecule=T pbc="F F F" O=C1CCC2CC12 3419=T
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
Properties=species:S:1:pos:R:3 -1397.85013332=T 3420=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3421=T Molecule=T pbc="F F F" O=C1CCC2NC12 -1394.93535183=T
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
Properties=species:S:1:pos:R:3 3422=T pbc="F F F" Molecule=T -1331.64788434=T 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
Properties=species:S:1:pos:R:3 3423=T pbc="F F F" Molecule=T O=C1CCN2CC12 -1391.48342224=T
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
Properties=species:S:1:pos:R:3 -1326.01473183=T Molecule=T pbc="F F F" O=C1COC2CC12 3424=T
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
Properties=species:S:1:pos:R:3 -1413.25235323=T pbc="F F F" Molecule=T O=C1NCC2CC12 3425=T
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
Properties=species:S:1:pos:R:3 -1288.56935929=T pbc="F F F" Molecule=T 3426=T 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
Properties=species:S:1:pos:R:3 3427=T -1285.97962771=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3428=T Molecule=T pbc="F F F" O=C1NCC2OC12 -1222.28176902=T
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
Properties=species:S:1:pos:R:3 -1346.53680151=T 3429=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3430=T -1221.11460141=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3431=T Molecule=T pbc="F F F" O=C1OCC2NC12 -1218.48596424=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3432=T Molecule=T -1154.13424069=T 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
Properties=species:S:1:pos:R:3 CC1=CCC2CC12 3433=T Molecule=T pbc="F F F" -1689.67466690=T
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
Properties=species:S:1:pos:R:3 3434=T CC1=CCC2NC12 Molecule=T pbc="F F F" -1563.80317002=T
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
Properties=species:S:1:pos:R:3 CC1=CCC2OC12 -1501.64019949=T Molecule=T 3435=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1272.98704415=T Molecule=T pbc="F F F" 3436=T 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
Properties=species:S:1:pos:R:3 CC1C=CC2CC12 Molecule=T pbc="F F F" -1685.26327533=T 3437=T
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
Properties=species:S:1:pos:R:3 3438=T CC1C=CC2NC12 Molecule=T -1559.78397187=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3439=T CC1C=CC2OC12 Molecule=T pbc="F F F" -1497.72328539=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3440=T OC1C=CC2CC12 -1498.28365134=T
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
Properties=species:S:1:pos:R:3 3441=T Molecule=T pbc="F F F" OC1C=CC2NC12 -1374.05120920=T
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
Properties=species:S:1:pos:R:3 -1310.31820998=T Molecule=T pbc="F F F" OC1C=CC2OC12 3442=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1819.88476425=T Molecule=T CC1CCC2CC12=T 3443=T
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
Properties=species:S:1:pos:R:3 3444=T CC1CCC2OC12=T Molecule=T -1635.45471123=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3445=T -1627.21613941=T Molecule=T CC1COC2CC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC2CC12=T 3446=T Molecule=T pbc="F F F" -1632.95094845=T
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
Properties=species:S:1:pos:R:3 -1507.26080181=T 3447=T Molecule=T CC1OCC2NC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1445.01876508=T pbc="F F F" Molecule=T 3448=T CC1OCC2OC12=T
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
Properties=species:S:1:pos:R:3 3449=T OC1CCC2CC12=T Molecule=T pbc="F F F" -1633.46989878=T
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
Properties=species:S:1:pos:R:3 -1510.97252031=T 3450=T Molecule=T OC1CCC2NC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1448.44120173=T 3451=T Molecule=T pbc="F F F" OC1CCC2OC12=T
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
Properties=species:S:1:pos:R:3 3452=T OC1CCN2CC12=T -1504.18035782=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3453=T Molecule=T pbc="F F F" OC1COC2CC12=T -1440.00057186=T
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
Properties=species:S:1:pos:R:3 -1368.64019504=T pbc="F F F" Molecule=T O=C1C2CC1C=C2 3454=T
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
Properties=species:S:1:pos:R:3 -1242.22088240=T Molecule=T pbc="F F F" O=C1C2NC1C=C2 3455=T
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
Properties=species:S:1:pos:R:3 3456=T Molecule=T pbc="F F F" O=C1C2OC1C=C2 -1176.07573678=T
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
Properties=species:S:1:pos:R:3 -1510.03313864=T pbc="F F F" Molecule=T 3457=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 3458=T Molecule=T -1314.04687124=T 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
Properties=species:S:1:pos:R:3 3459=T Molecule=T pbc="F F F" O=C1C2CCC1N2 -1383.99974432=T
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
Properties=species:S:1:pos:R:3 -1318.03908648=T Molecule=T pbc="F F F" O=C1C2CCC1O2 3460=T
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
Properties=species:S:1:pos:R:3 -1664.47263160=T Molecule=T pbc="F F F" 3461=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1C2OC1C=C2 Molecule=T 3462=T -1474.39436586=T
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
Properties=species:S:1:pos:R:3 CN1C2CC1C=C2 -1529.57943109=T 3463=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1480.35758834=T Molecule=T OC1C2CC1C=C2 pbc="F F F" 3464=T
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
Properties=species:S:1:pos:R:3 OC1C2NC1C=C2 3465=T Molecule=T pbc="F F F" -1358.81967185=T
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
Properties=species:S:1:pos:R:3 3466=T -1291.84809626=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3467=T CC1C2CC1CC2=T Molecule=T pbc="F F F" -1811.30482728=T
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
Properties=species:S:1:pos:R:3 -1619.31391267=T Molecule=T pbc="F F F" CC1C2CC1OC2=T 3468=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1C2CCC1O2=T Molecule=T -1623.61172502=T 3469=T
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
Properties=species:S:1:pos:R:3 3470=T pbc="F F F" Molecule=T OC1C2CC1CC2=T -1624.18777871=T
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
Properties=species:S:1:pos:R:3 -1432.70200923=T OC1C2CC1OC2=T Molecule=T 3471=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1439.11452849=T Molecule=T OC1C2CCC1O2=T 3472=T
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
Properties=species:S:1:pos:R:3 CC12C3CC1CC23=T Molecule=T -1657.40310993=T pbc="F F F" 3473=T
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
Properties=species:S:1:pos:R:3 3474=T CC12C3CC1CN23=T Molecule=T -1533.07403132=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3475=T -1463.71101715=T pbc="F F F" CC12C3CC1OC23=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1526.03902267=T CC12C3CN1CC23=T 3476=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1467.55451264=T 3477=T Molecule=T pbc="F F F" OC12C3CC1CC23=T
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
Properties=species:S:1:pos:R:3 3478=T OC12C3CC1OC23=T Molecule=T pbc="F F F" -1274.27406608=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3479=T -1367.19566825=T CC12C3C4CC13N24=T
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
Properties=species:S:1:pos:R:3 3480=T CC12C3C4C1N4C23=T Molecule=T -1365.25917403=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3481=T -1488.32633109=T Molecule=T pbc="F F F" CC12C3C4C3C1C24=T
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
Properties=species:S:1:pos:R:3 CC12C3C4C3N1C24=T 3482=T Molecule=T pbc="F F F" -1367.15299760=T
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
Properties=species:S:1:pos:R:3 3483=T Molecule=T pbc="F F F" -1176.15605799=T OC12C3C4C1N4C23=T
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
Properties=species:S:1:pos:R:3 OC12C3C4C3C1C24=T Molecule=T 3484=T pbc="F F F" -1299.89967026=T
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
Properties=species:S:1:pos:R:3 3485=T -1666.43171617=T Molecule=T pbc="F F F" C1C2CC3CC2C13=T
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
Properties=species:S:1:pos:R:3 C1C2CC3OC2C13=T Molecule=T -1478.23535132=T pbc="F F F" 3486=T
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
Properties=species:S:1:pos:R:3 -1350.56541230=T C1C2NC3C1OC23=T Molecule=T pbc="F F F" 3487=T
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
Properties=species:S:1:pos:R:3 3488=T -1288.81534300=T Molecule=T pbc="F F F" C1C2OC3C1OC23=T
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
Properties=species:S:1:pos:R:3 3489=T -1477.55073849=T C1C2OC3CC2C13=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1696.45741675=T Molecule=T C1C2C3CC1CC23=T 3490=T
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
Properties=species:S:1:pos:R:3 -1571.62633057=T C1C2C3CC1CN23=T Molecule=T pbc="F F F" 3491=T
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
Properties=species:S:1:pos:R:3 3492=T C1C2C3CC1OC23=T Molecule=T pbc="F F F" -1505.34564291=T
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
Properties=species:S:1:pos:R:3 -1316.42199458=T pbc="F F F" Molecule=T 3493=T C1C2C3OC1OC23=T
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
Properties=species:S:1:pos:R:3 -1502.87702065=T 3494=T Molecule=T pbc="F F F" C#CC1C2CC1C2=T
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
Properties=species:S:1:pos:R:3 C#CC1C2CC1O2=T 3495=T Molecule=T pbc="F F F" -1307.40405600=T
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
Properties=species:S:1:pos:R:3 3496=T Molecule=T C#CC1C2CN1C2=T pbc="F F F" -1366.58070897=T
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
Properties=species:S:1:pos:R:3 3497=T -1421.00460521=T Molecule=T N#CC1C2CC1C2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1290.89239934=T Molecule=T N#CC1C2CC1N2=T 3498=T
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
Properties=species:S:1:pos:R:3 N#CC1C2CC1O2=T -1224.25465879=T Molecule=T pbc="F F F" 3499=T
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
Properties=species:S:1:pos:R:3 3500=T -1283.12194959=T Molecule=T pbc="F F F" N#CC1C2CN1C2=T
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
Properties=species:S:1:pos:R:3 3501=T -1475.78618186=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 3502=T Molecule=T -1279.79928695=T 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
Properties=species:S:1:pos:R:3 -1338.84165289=T 3503=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3504=T Molecule=T pbc="F F F" O=CN1C2CC1C2 -1358.51281972=T
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
Properties=species:S:1:pos:R:3 CCC1C2CC1C2=T -1783.47729236=T Molecule=T 3505=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1588.82197255=T CCC1C2CC1O2=T Molecule=T pbc="F F F" 3506=T
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
Properties=species:S:1:pos:R:3 COC1C2CC1C2=T Molecule=T pbc="F F F" -1593.97508031=T 3507=T
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
Properties=species:S:1:pos:R:3 3508=T -1398.48329037=T COC1C2CC1O2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3509=T OCC1C2CC1C2=T Molecule=T pbc="F F F" -1593.79624011=T
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
Properties=species:S:1:pos:R:3 OCC1C2CC1O2=T 3510=T Molecule=T pbc="F F F" -1398.68660344=T
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
Properties=species:S:1:pos:R:3 3511=T OCC1C2CN1C2=T Molecule=T pbc="F F F" -1460.84329887=T
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
Properties=species:S:1:pos:R:3 3512=T -1799.33759419=T Molecule=T pbc="F F F" C1CC1C1CCC1=T
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
Properties=species:S:1:pos:R:3 3513=T -1612.04986305=T C1CC1C1CCO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1608.63934909=T C1CC1C1COC1=T Molecule=T pbc="F F F" 3514=T
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
Properties=species:S:1:pos:R:3 C1CN1C1CCC1=T pbc="F F F" Molecule=T -1670.19740049=T 3515=T
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
Properties=species:S:1:pos:R:3 -1478.55475364=T Molecule=T 3516=T pbc="F F F" C1CN1C1COC1=T
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
Properties=species:S:1:pos:R:3 -1486.50027853=T 3517=T Molecule=T pbc="F F F" C1NC1C1CCO1=T
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
Properties=species:S:1:pos:R:3 -1611.43364876=T C1OC1C1CCC1=T 3518=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1424.01916070=T 3519=T Molecule=T pbc="F F F" C1OC1C1CCO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1420.19009792=T Molecule=T C1OC1C1COC1=T 3520=T
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
Properties=species:S:1:pos:R:3 C1CC11C2CC1C2=T -1640.33045980=T Molecule=T pbc="F F F" 3521=T
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
Properties=species:S:1:pos:R:3 3522=T Molecule=T C1CC11C2CC1O2=T pbc="F F F" -1443.96643170=T
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
Properties=species:S:1:pos:R:3 -1319.88961191=T Molecule=T 3523=T pbc="F F F" C1NC11C2CC1O2=T
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
Properties=species:S:1:pos:R:3 -1455.46366020=T 3524=T C1OC11C2CC1C2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C1OC11C2CC1O2=T 3525=T Molecule=T pbc="F F F" -1257.00500549=T
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
Properties=species:S:1:pos:R:3 3526=T CC1C2C3CC2C13=T Molecule=T -1639.22918069=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1510.22390152=T 3527=T Molecule=T pbc="F F F" CC1C2C3CC2N13=T
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
Properties=species:S:1:pos:R:3 -1508.81263272=T pbc="F F F" Molecule=T CC1C2C3CN2C13=T 3528=T
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
Properties=species:S:1:pos:R:3 -1444.65669212=T CC1C2C3OC2C13=T Molecule=T pbc="F F F" 3529=T
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
Properties=species:S:1:pos:R:3 3530=T CN1C2C3CC2C13=T -1505.89471369=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3531=T CN1C2C3NC2C13=T Molecule=T pbc="F F F" -1376.10504769=T
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
Properties=species:S:1:pos:R:3 3532=T Molecule=T pbc="F F F" CN1C2C3OC2C13=T -1309.64426481=T
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
Properties=species:S:1:pos:R:3 OC1C2C3CC2C13=T 3533=T Molecule=T -1453.55979647=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2C3CN2C13=T Molecule=T 3534=T pbc="F F F" -1321.50356626=T
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
Properties=species:S:1:pos:R:3 OC1C2C3OC2C13=T 3535=T -1258.20480359=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1520.74974535=T C1C2C3C=CC2C13 Molecule=T pbc="F F F" 3536=T
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
Properties=species:S:1:pos:R:3 -1388.35089498=T Molecule=T pbc="F F F" 3537=T 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
Properties=species:S:1:pos:R:3 3538=T O1C2C3C=CC2C13 Molecule=T pbc="F F F" -1324.69758946=T
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
Properties=species:S:1:pos:R:3 3539=T -1665.87135021=T Molecule=T pbc="F F F" C1C2C3CCC2C13=T
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
Properties=species:S:1:pos:R:3 3540=T C1C2C3COC2C13=T Molecule=T pbc="F F F" -1476.53668318=T
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
Properties=species:S:1:pos:R:3 C1CC2C3OC2C13=T pbc="F F F" Molecule=T 3541=T -1469.57823068=T
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
Properties=species:S:1:pos:R:3 C1OC2C3OC2C13=T pbc="F F F" Molecule=T -1278.52795277=T 3542=T
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
Properties=species:S:1:pos:R:3 -1227.60806939=T Molecule=T pbc="F F F" O=C1C2C3C1CN23 3543=T
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
Properties=species:S:1:pos:R:3 3544=T -1356.73132034=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3545=T Molecule=T pbc="F F F" O=C1C2C3CC1N23 -1235.08672725=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3546=T Molecule=T -1229.33874051=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 3547=T Molecule=T O=C1C2C3OC1C23 -1158.58077278=T
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
Properties=species:S:1:pos:R:3 3548=T Molecule=T pbc="F F F" O=C1C2CC3C2N13 -1235.01330864=T
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
Properties=species:S:1:pos:R:3 CC1C2C3C1CN23=T -1528.56412077=T Molecule=T 3549=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2C3CC1C23=T -1654.51593886=T Molecule=T pbc="F F F" 3550=T
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
Properties=species:S:1:pos:R:3 -1535.92794439=T pbc="F F F" Molecule=T CC1C2C3CC1N23=T 3551=T
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
Properties=species:S:1:pos:R:3 CC1C2C3CN1C23=T -1522.42582314=T Molecule=T 3552=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2C3OC1C23=T 3553=T Molecule=T pbc="F F F" -1462.10020034=T
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
Properties=species:S:1:pos:R:3 -1529.87373303=T CC1C2CC3C2N13=T 3554=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3555=T CN1C2C3CC1C23=T Molecule=T pbc="F F F" -1523.54216249=T
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
Properties=species:S:1:pos:R:3 3556=T -1339.97932756=T Molecule=T OC1C2C3C1CN23=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3557=T OC1C2C3CC1C23=T -1470.81128679=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2C3CC1N23=T Molecule=T -1350.88606964=T pbc="F F F" 3558=T
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
Properties=species:S:1:pos:R:3 -1279.96306692=T pbc="F F F" Molecule=T OC1C2C3OC1C23=T 3559=T
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
Properties=species:S:1:pos:R:3 C1C2C1C1CC2C1=T 3560=T Molecule=T pbc="F F F" -1660.76216811=T
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
Properties=species:S:1:pos:R:3 C1C2C1C1CC2O1=T 3561=T Molecule=T pbc="F F F" -1474.35859782=T
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
Properties=species:S:1:pos:R:3 3562=T -1534.44137446=T Molecule=T C1C2C3CCC3N12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3563=T C1C2CC1C1OC21=T Molecule=T pbc="F F F" -1474.74326112=T
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
Properties=species:S:1:pos:R:3 -1345.14498551=T Molecule=T pbc="F F F" 3564=T C1C2OC1C1NC21=T
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
Properties=species:S:1:pos:R:3 -1281.82112246=T Molecule=T pbc="F F F" C1C2OC1C1OC21=T 3565=T
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
Properties=species:S:1:pos:R:3 3566=T Molecule=T pbc="F F F" C1C2C1C1CCC21=T -1650.55133403=T
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
Properties=species:S:1:pos:R:3 -1463.37467207=T C1C2C1C1OCC21=T Molecule=T 3567=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1335.67147505=T C1C2C3OCC3N12=T 3568=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3569=T Molecule=T -1464.62655346=T C1CC2C3OC3C12=T
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
Properties=species:S:1:pos:R:3 -1335.78191672=T Molecule=T 3570=T pbc="F F F" C1OC2C3NC3C12=T
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
Properties=species:S:1:pos:R:3 -1273.72876035=T 3571=T C1OC2C3OC3C12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1633.51633448=T Molecule=T pbc="F F F" CC1C2C3CC3C12=T 3572=T
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
Properties=species:S:1:pos:R:3 CC1C2C3CC3N12=T Molecule=T pbc="F F F" 3573=T -1507.61597216=T
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
Properties=species:S:1:pos:R:3 3574=T -1508.04769868=T Molecule=T pbc="F F F" CC1C2C3CN3C12=T
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
Properties=species:S:1:pos:R:3 3575=T Molecule=T CC1C2C3NC3C12=T pbc="F F F" -1509.59325450=T
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
Properties=species:S:1:pos:R:3 -1449.31469491=T 3576=T Molecule=T CC1C2C3OC3C12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1504.43198912=T 3577=T Molecule=T CN1C2C3CC3C12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1380.11859825=T pbc="F F F" Molecule=T 3578=T CN1C2C3NC3C12=T
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
Properties=species:S:1:pos:R:3 3579=T Molecule=T -1319.17550613=T pbc="F F F" CN1C2C3OC3C12=T
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
Properties=species:S:1:pos:R:3 3580=T -1450.22772119=T OC1C2C3CC3C12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3581=T -1324.06694244=T OC1C2C3CN3C12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1330.06467795=T 3582=T Molecule=T pbc="F F F" OC1C2C3NC3C12=T
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
Properties=species:S:1:pos:R:3 3583=T Molecule=T pbc="F F F" OC1C2C3OC3C12=T -1267.36455931=T
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
Properties=species:S:1:pos:R:3 3584=T -1424.08128414=T Molecule=T pbc="F F F" C1C2C3NC3CN12=T
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
Properties=species:S:1:pos:R:3 C1C2C3OC3CN12=T Molecule=T 3585=T pbc="F F F" -1362.53139036=T
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
Properties=species:S:1:pos:R:3 C1C2CC3CC3C12=T pbc="F F F" Molecule=T -1673.20568088=T 3586=T
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
Properties=species:S:1:pos:R:3 C1C2CC3OC3C12=T Molecule=T -1490.64121352=T pbc="F F F" 3587=T
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
Properties=species:S:1:pos:R:3 3588=T -1423.72234872=T Molecule=T pbc="F F F" C1C2NC2C2NC12=T
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
Properties=species:S:1:pos:R:3 3589=T -1362.57280599=T Molecule=T pbc="F F F" C1C2NC2C2OC12=T
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
Properties=species:S:1:pos:R:3 C1C2OC2C2OC12=T 3590=T Molecule=T pbc="F F F" -1300.49329422=T
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
Properties=species:S:1:pos:R:3 C1C2OC3CC3C12=T 3591=T Molecule=T -1481.31391277=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3592=T CC1CC1C1CC1=T Molecule=T pbc="F F F" -1797.80145101=T
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
Properties=species:S:1:pos:R:3 3593=T pbc="F F F" Molecule=T CC1CC1C1CO1=T -1611.40101826=T
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
Properties=species:S:1:pos:R:3 -1670.28085925=T CC1CC1N1CC1=T Molecule=T pbc="F F F" 3594=T
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
Properties=species:S:1:pos:R:3 -1670.21434325=T Molecule=T pbc="F F F" 3595=T CC1CN1C1CC1=T
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
Properties=species:S:1:pos:R:3 CC1NC1C1CN1=T Molecule=T -1552.67617212=T pbc="F F F" 3596=T
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
Properties=species:S:1:pos:R:3 3597=T -1487.16104600=T Molecule=T pbc="F F F" CC1NC1C1CO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3598=T Molecule=T -1613.69268284=T CC1OC1C1CC1=T
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
Properties=species:S:1:pos:R:3 CC1OC1C1CN1=T 3599=T Molecule=T -1489.81478355=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1424.90520407=T CC1OC1C1CO1=T 3600=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC1C1CC1=T 3601=T Molecule=T -1667.07805092=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3602=T Molecule=T pbc="F F F" CN1CC1C1CN1=T -1542.90898723=T
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
Properties=species:S:1:pos:R:3 3603=T -1479.23873896=T Molecule=T CN1CC1C1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1609.35847494=T Molecule=T pbc="F F F" OC1CC1C1CC1=T 3604=T
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
Properties=species:S:1:pos:R:3 -1423.85349820=T OC1CC1C1CO1=T Molecule=T pbc="F F F" 3605=T
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
Properties=species:S:1:pos:R:3 -1482.94418237=T Molecule=T 3606=T pbc="F F F" OC1CC1N1CC1=T
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
Properties=species:S:1:pos:R:3 3607=T C1C2CC3CC1C23=T Molecule=T -1660.52496953=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C2CC3CC1N23=T -1537.15535291=T 3608=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3609=T -1473.18076254=T Molecule=T pbc="F F F" C1C2CC3OC1C23=T
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
Properties=species:S:1:pos:R:3 3610=T C1C2OC3CN1C23=T Molecule=T pbc="F F F" -1341.37867367=T
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
Properties=species:S:1:pos:R:3 -1537.85628099=T 3611=T C1C2C3C=CC1C23 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3612=T Molecule=T -1345.14373049=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3613=T Molecule=T -1492.07507265=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3614=T pbc="F F F" Molecule=T C1N=C2OC3C1C23 -1172.18266803=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C1C2C3CCC1C23=T Molecule=T 3615=T -1675.71948382=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1486.19593644=T Molecule=T C1C2C3COC1C23=T 3616=T
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
Properties=species:S:1:pos:R:3 -1484.43639989=T Molecule=T pbc="F F F" C1C2C3OCC1C23=T 3617=T
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
Properties=species:S:1:pos:R:3 3618=T -1358.05411030=T C1C2OCC3C2N13=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3619=T pbc="F F F" Molecule=T -1484.46840287=T C1CC2OC3C1C23=T
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
Properties=species:S:1:pos:R:3 C1OC2C3OC1C23=T 3620=T -1289.83630091=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3621=T C1C2C3C4C1C2N34=T -1387.56337059=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3622=T Molecule=T C1C2C3C4C2C1N34=T -1385.70845260=T
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
Properties=species:S:1:pos:R:3 -1509.29958007=T 3623=T Molecule=T C1C2C3C4C3C2C14=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3624=T Molecule=T C1C2C3C4C3N1C24=T pbc="F F F" -1379.80986359=T
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
Properties=species:S:1:pos:R:3 3625=T Molecule=T C1C2C3C4C3N2C14=T pbc="F F F" -1383.82968925=T
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
Properties=species:S:1:pos:R:3 -1197.51522530=T Molecule=T O1C2C3C4C1C2N34=T pbc="F F F" 3626=T
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
Properties=species:S:1:pos:R:3 O1C2C3C4C3C2C14=T pbc="F F F" Molecule=T -1320.95700551=T 3627=T
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
Properties=species:S:1:pos:R:3 3628=T C1C2C3C2C2C1C32=T -1529.39431580=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3629=T -1405.13802829=T Molecule=T pbc="F F F" C1C2C3C2C2C3N12=T
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
Properties=species:S:1:pos:R:3 C1C2C3C2N2C1C32=T -1406.15584865=T Molecule=T pbc="F F F" 3630=T
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
Properties=species:S:1:pos:R:3 -1337.75104143=T O1C2C3C2C2C1C32=T Molecule=T pbc="F F F" 3631=T
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
Properties=species:S:1:pos:R:3 -1195.38608567=T C#CC1=CC=NN1 3632=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C#CC1=CC=NO1 -1110.63653931=T Molecule=T 3633=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CN=NN1 3634=T Molecule=T pbc="F F F" -1067.15076062=T
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
Properties=species:S:1:pos:R:3 C#CC1=CN=NO1 3635=T Molecule=T pbc="F F F" -985.72262188=T
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
Properties=species:S:1:pos:R:3 3636=T C#CC1=CNN=C1 Molecule=T pbc="F F F" -1195.18716517=T
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
Properties=species:S:1:pos:R:3 C#CC1=CNN=N1 3637=T Molecule=T -1066.21765404=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CON=C1 -1110.53927535=T Molecule=T pbc="F F F" 3638=T
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
Properties=species:S:1:pos:R:3 C#CC1=CON=N1 -985.42894745=T Molecule=T pbc="F F F" 3639=T
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
Properties=species:S:1:pos:R:3 C#CC1=NC=NO1 -998.02369000=T Molecule=T pbc="F F F" 3640=T
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
Properties=species:S:1:pos:R:3 C#CC1=NNC=C1 -1194.02627265=T Molecule=T pbc="F F F" 3641=T
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
Properties=species:S:1:pos:R:3 C#CC1=NNC=N1 pbc="F F F" Molecule=T 3642=T -1080.93651615=T
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
Properties=species:S:1:pos:R:3 C#CC1=NNN=C1 3643=T Molecule=T pbc="F F F" -1069.71852937=T
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
Properties=species:S:1:pos:R:3 C#CC1=NNN=N1 3644=T Molecule=T -941.86975015=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=NOC=C1 3645=T -1109.08408089=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=NOC=N1 3646=T -997.25624592=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3647=T C#CC1=NON=C1 Molecule=T pbc="F F F" -973.69703042=T
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
Properties=species:S:1:pos:R:3 C#CC1=NON=N1 -848.98956361=T Molecule=T pbc="F F F" 3648=T
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
Properties=species:S:1:pos:R:3 C1CC2=CC=NN12 -1319.69508397=T Molecule=T pbc="F F F" 3649=T
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
Properties=species:S:1:pos:R:3 C1CC2=CN=NN12 -1191.14600419=T pbc="F F F" 3650=T Molecule=T
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
Properties=species:S:1:pos:R:3 C1CC2=NC=NN12 Molecule=T 3651=T pbc="F F F" -1206.40891700=T
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
Properties=species:S:1:pos:R:3 CC1=CCC=NN1 -1479.11135453=T Molecule=T pbc="F F F" 3652=T
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
Properties=species:S:1:pos:R:3 CC1=CCC=NO1 -1398.43559965=T Molecule=T pbc="F F F" 3653=T
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
Properties=species:S:1:pos:R:3 3654=T CC1=CCN=NN1 -1353.84414927=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3655=T CC1=CCN=NO1 Molecule=T pbc="F F F" -1276.39755812=T
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
Properties=species:S:1:pos:R:3 -1356.01846958=T 3656=T CC1=CNC=NN1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=NO1 3657=T Molecule=T pbc="F F F" -1274.81811679=T
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
Properties=species:S:1:pos:R:3 -1233.22867171=T CC1=CNN=NN1 3658=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1154.47309580=T CC1=CNN=NO1 3659=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNNN=C1 pbc="F F F" Molecule=T 3660=T -1357.43224842=T
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
Properties=species:S:1:pos:R:3 3661=T -1231.67433075=T Molecule=T pbc="F F F" CC1=CNNN=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
Properties=species:S:1:pos:R:3 -1279.24205854=T CC1=CNON=C1 Molecule=T pbc="F F F" 3662=T
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
Properties=species:S:1:pos:R:3 -1157.69912198=T CC1=CNON=N1 pbc="F F F" 3663=T Molecule=T
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
Properties=species:S:1:pos:R:3 3664=T CC1=COC=NN1 -1290.17452851=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3665=T CC1=CON=NN1 -1168.88259574=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CON=NO1 3666=T Molecule=T -1088.87451093=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1291.78534532=T 3667=T CC1=CONN=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1481.45572991=T CC1=CCC=NN1 3668=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3669=T CC1=CCC=NO1 pbc="F F F" -1401.27382498=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCN=NN1 3670=T Molecule=T -1361.82481470=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCN=NO1 3671=T Molecule=T pbc="F F F" -1282.24594637=T
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
Properties=species:S:1:pos:R:3 3672=T CC1=CCO=NN1 Molecule=T pbc="F F F" -1297.75547041=T
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
Properties=species:S:1:pos:R:3 3673=T CC1=CCO=NO1 -1217.18325458=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CN=N1 pbc="F F F" Molecule=T -1225.57117366=T 3674=T
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
Properties=species:S:1:pos:R:3 CC1=CN=NC=N1 Molecule=T -1226.24762886=T pbc="F F F" 3675=T
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
Properties=species:S:1:pos:R:3 3676=T CC1=CN=NN=N1 Molecule=T pbc="F F F" -1072.12377316=T
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
Properties=species:S:1:pos:R:3 -1479.80663503=T CC1=CNN=C1C 3677=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNN=C1N 3678=T -1360.20709529=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CNN=C1O 3679=T Molecule=T pbc="F F F" -1296.06935246=T
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
Properties=species:S:1:pos:R:3 CC1=CON=C1C 3680=T Molecule=T pbc="F F F" -1397.90598166=T
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
Properties=species:S:1:pos:R:3 -1278.95089415=T 3681=T CC1=CON=C1N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3682=T CC1=CON=C1O -1213.87063210=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3683=T CC1=NCC=NN1 -1373.37475399=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NCC=NO1 -1293.94523291=T Molecule=T pbc="F F F" 3684=T
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
Properties=species:S:1:pos:R:3 CC1=NCN=NN1 Molecule=T pbc="F F F" 3685=T -1255.56800880=T
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
Properties=species:S:1:pos:R:3 CC1=NCN=NO1 Molecule=T 3686=T pbc="F F F" -1176.63484772=T
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
Properties=species:S:1:pos:R:3 -1189.77113094=T 3687=T CC1=NCO=NN1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1109.15812700=T 3688=T Molecule=T pbc="F F F" CC1=NCO=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
Properties=species:S:1:pos:R:3 -1226.51934046=T 3689=T CC1=NC=CN=N1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3690=T CC1=NC=NN=N1 -1092.44503981=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3691=T -1367.84890560=T CC1=NN=CCN1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NN=CCO1 3692=T Molecule=T -1300.14251643=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NNC=ON1 3693=T Molecule=T -1199.63432477=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1131.48365889=T CC1=NNC=OO1 Molecule=T pbc="F F F" 3694=T
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
Properties=species:S:1:pos:R:3 -1359.82305949=T CC1=NNCN=C1 3695=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1254.81185989=T CC1=NNCN=N1 pbc="F F F" 3696=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NNCO=C1 Molecule=T pbc="F F F" -1294.42025758=T 3697=T
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
Properties=species:S:1:pos:R:3 3698=T -1190.54045755=T CC1=NNCO=N1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3699=T CC1=NNC=C1N -1356.66919690=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1290.37784158=T CC1=NNC=C1O 3700=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NNN=C1C 3701=T Molecule=T pbc="F F F" -1358.26307096=T
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
Properties=species:S:1:pos:R:3 3702=T CC1=NNN=C1N Molecule=T -1238.07931990=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3703=T CC1=NNN=C1O Molecule=T pbc="F F F" -1172.85096562=T
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
Properties=species:S:1:pos:R:3 -1120.42003944=T CC1=NOC=ON1 Molecule=T pbc="F F F" 3705=T
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
Properties=species:S:1:pos:R:3 3706=T -1051.25469075=T CC1=NOC=OO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NOCN=C1 -1282.60425428=T Molecule=T 3707=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NOCN=N1 3708=T Molecule=T -1178.39187423=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NOC=C1N -1274.68508478=T Molecule=T pbc="F F F" 3709=T
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
Properties=species:S:1:pos:R:3 CC1=NON=C1C pbc="F F F" Molecule=T 3710=T -1265.69161907=T
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
Properties=species:S:1:pos:R:3 3711=T CC1=NON=C1N -1146.15232024=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1476.12001690=T CCC1=CC=NN1 Molecule=T pbc="F F F" 3712=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1=CC=NO1 Molecule=T -1395.16188275=T 3713=T
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
Properties=species:S:1:pos:R:3 3714=T CCC1=CN=NN1 Molecule=T -1348.87929436=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3715=T -1271.35614704=T CCC1=CN=NO1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1474.46401941=T CCC1=CNN=C1 3716=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3717=T Molecule=T -1349.16167362=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1=CON=C1 Molecule=T 3718=T -1391.57190108=T
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
Properties=species:S:1:pos:R:3 3719=T CCC1=CON=N1 Molecule=T pbc="F F F" -1269.18998436=T
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
Properties=species:S:1:pos:R:3 3720=T CCC1=NC=NN1 Molecule=T -1366.84489045=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1=NC=NO1 -1286.14215266=T Molecule=T 3721=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1476.36788314=T CCC1=NNC=C1 Molecule=T pbc="F F F" 3722=T
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
Properties=species:S:1:pos:R:3 -1366.62337961=T Molecule=T CCC1=NNC=N1 pbc="F F F" 3723=T
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
Properties=species:S:1:pos:R:3 3724=T -1352.72906495=T CCC1=NNN=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1228.37363095=T 3725=T CCC1=NNN=N1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3726=T Molecule=T CCC1=NOC=C1 pbc="F F F" -1393.93572925=T
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
Properties=species:S:1:pos:R:3 CCC1=NOC=N1 3727=T Molecule=T pbc="F F F" -1285.21657620=T
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
Properties=species:S:1:pos:R:3 3728=T CCC1=NON=C1 -1259.13163508=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1137.40923081=T Molecule=T 3729=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1473.95385421=T Molecule=T CCN1C=CC=N1 pbc="F F F" 3730=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCN1C=CN=N1 3731=T -1346.88883432=T
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
Properties=species:S:1:pos:R:3 -1363.06916598=T Molecule=T 3732=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1355.03139719=T 3733=T Molecule=T CCN1C=NN=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1222.83334984=T 3734=T Molecule=T CCN1C=NN=N1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCN1N=CC=N1 3735=T Molecule=T pbc="F F F" -1351.62276575=T
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
Properties=species:S:1:pos:R:3 CCN1N=CN=N1 3736=T Molecule=T pbc="F F F" -1226.44843189=T
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
Properties=species:S:1:pos:R:3 3737=T CCN1N=NN=N1 -1089.67270297=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1C=CCC=N1 Molecule=T pbc="F F F" -1474.60458153=T 3738=T
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
Properties=species:S:1:pos:R:3 -1349.88017196=T CN1C=CCN=N1 Molecule=T pbc="F F F" 3739=T
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
Properties=species:S:1:pos:R:3 CN1C=CNC=N1 Molecule=T pbc="F F F" 3740=T -1351.53240439=T
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
Properties=species:S:1:pos:R:3 -1229.47491006=T CN1C=CNN=N1 Molecule=T pbc="F F F" 3741=T
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
Properties=species:S:1:pos:R:3 3742=T CN1C=COC=N1 Molecule=T pbc="F F F" -1285.33894054=T
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
Properties=species:S:1:pos:R:3 CN1C=CON=N1 Molecule=T 3743=T pbc="F F F" -1164.93430616=T
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
Properties=species:S:1:pos:R:3 3744=T CN1C=CCC=N1 Molecule=T pbc="F F F" -1476.61951443=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1357.03503492=T Molecule=T CN1C=CCN=N1 3745=T
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
Properties=species:S:1:pos:R:3 3746=T -1292.82512851=T Molecule=T CN1C=CCO=N1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 3747=T CN1C=NCC=N1 -1367.29042218=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CN1C=NCN=N1 Molecule=T pbc="F F F" 3748=T -1249.57843092=T
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
Properties=species:S:1:pos:R:3 CN1C=NCO=N1 Molecule=T -1183.77716049=T pbc="F F F" 3749=T
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
Properties=species:S:1:pos:R:3 3750=T CN1C=NNC1=O -1191.94607876=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1111.87336048=T 3752=T Molecule=T CN1C=NOC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 3753=T Molecule=T -1354.31854643=T CN1N=CCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" -1234.17119093=T Molecule=T 3754=T CN1N=CCN=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
Properties=species:S:1:pos:R:3 3755=T Molecule=T pbc="F F F" CN1N=CCO=N1 -1168.88761581=T
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
Properties=species:S:1:pos:R:3 -1476.13068456=T Molecule=T pbc="F F F" CN1N=CC=C1C 3756=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1354.83812427=T Molecule=T CN1N=CC=C1N 3757=T
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
Properties=species:S:1:pos:R:3 3758=T Molecule=T pbc="F F F" CN1N=CC=C1O -1289.27656246=T
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
Properties=species:S:1:pos:R:3 3759=T -1366.81602502=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3760=T pbc="F F F" Molecule=T CN1N=CN=C1N -1248.48342690=T
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 
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12
Properties=species:S:1:pos:R:3 3761=T pbc="F F F" Molecule=T CN1N=CN=C1O -1184.34756660=T
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12
Properties=species:S:1:pos:R:3 pbc="F F F" 3762=T Molecule=T -1192.84843738=T CN1N=CNC1=O
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11
Properties=species:S:1:pos:R:3 3764=T Molecule=T pbc="F F F" CN1N=COC1=O -1123.22688930=T
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13
Properties=species:S:1:pos:R:3 pbc="F F F" -1230.89245395=T Molecule=T 3765=T CN1N=NCC=N1
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C       0.04998173      -1.97539290       0.65468271 
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H      -0.77697279      -3.83632505       1.30171350 
12
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1112.67280754=T 3766=T CN1N=NCN=N1
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C      -0.00428645      -2.02276639       0.65665706 
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N       0.03476008      -0.79334731       1.16677629 
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H       0.37171380      -3.08583628       2.32526417 
11
Properties=species:S:1:pos:R:3 -1045.91270264=T Molecule=T pbc="F F F" CN1N=NCO=N1 3767=T
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C       0.11744413      -1.98403439       0.69351406 
O       0.21227334      -3.06257171       1.47160373 
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H      -0.14209963       1.70217406      -1.01523726 
H      -0.91595464       1.74652076       0.59900306 
H       0.19885417      -3.83303863       0.88952657 
14
Properties=species:S:1:pos:R:3 3768=T -1349.80424331=T Molecule=T pbc="F F F" CN1N=NC=C1C
C       0.02349398       1.44264934       0.01076688 
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N      -0.03530795      -0.72047860      -1.08146746 
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C      -0.00752794      -2.08224751       0.60065718 
C       0.02432045      -0.82040080       1.15189730 
C       0.06948774      -0.33304545       2.55997929 
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H      -0.79730032       0.29173806       2.80494568 
H       0.07309464      -1.18186198       3.24676727 
13
Properties=species:S:1:pos:R:3 3769=T Molecule=T pbc="F F F" CN1N=NC=C1N -1227.91429401=T
C      -0.05942462       1.41856530      -0.00444855 
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C       0.04786155      -2.10681171       0.60595256 
C       0.02121588      -0.83169909       1.13335484 
N      -0.07034663      -0.32933122       2.43008122 
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H      -0.00388920      -1.06223462       3.12357673 
H       0.61019009       0.39205231       2.63899869 
12
Properties=species:S:1:pos:R:3 -1161.43280332=T 3770=T Molecule=T pbc="F F F" CN1N=NC=C1O
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C       0.07266877      -2.10284154       0.62174832 
C       0.13511221      -0.81954339       1.11676967 
O       0.30833145      -0.26414945       2.33352372 
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H       0.15497335      -3.04586413       1.13702838 
H       0.40869536      -0.96448305       2.98612984 
11
Properties=species:S:1:pos:R:3 3772=T Molecule=T pbc="F F F" CN1N=NNC1=O -1053.84316731=T
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C      -0.01266867      -0.78850639       1.14280030 
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H      -0.04412505       1.77556519       0.97720847 
H       0.03659312      -2.93298856       1.05392276 
10
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -975.39569855=T CN1N=NOC1=O 3774=T
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N       0.04946341      -0.02661841      -0.00893919 
N       0.17089051      -0.79139464      -1.11047977 
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H      -0.76335256       1.79707840      -0.64999668 
H      -0.05246972       1.75480156       0.98814679 
12
Properties=species:S:1:pos:R:3 -1154.81069589=T pbc="F F F" Molecule=T CN=C1NC=NO1 3775=T
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C       0.52875537      -0.60271451      -0.95029351 
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C       1.35021133      -2.15749025      -2.30746315 
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O       1.19623835      -0.03498516      -2.01178041 
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H       0.24998805      -2.66608560      -0.54778459 
H       1.59141916      -3.12751848      -2.71553688 
12
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1093.90713687=T CN=C1NN=NN1 3776=T
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C      -1.07433524      -0.62188913      -0.03179047 
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N      -1.30293060      -1.98972833      -0.05403669 
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H      -0.60749260      -2.71496823      -0.06191651 
11
Properties=species:S:1:pos:R:3 3777=T -1084.17572002=T Molecule=T CN=C1OC=NO1 pbc="F F F"
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C       0.65740308      -0.56407042      -0.93481541 
O       0.96809396      -1.91415918      -0.98890003 
C       1.25261389      -2.15065668      -2.28230917 
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O       0.77917525      -0.08128987      -2.21487288 
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H      -0.99010713       1.58150112       0.47903189 
H       1.52831046      -3.15144809      -2.57567973 
10
Properties=species:S:1:pos:R:3 -937.15966408=T 3778=T Molecule=T CN=C1ON=NO1 pbc="F F F"
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C      -1.09916648      -0.58702667       0.12564829 
O      -2.30350560      -0.15576542      -0.40080497 
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H      -0.87960941       1.89801183      -0.33650812 
H       0.27703973       1.99042855       1.01396904 
14
Properties=species:S:1:pos:R:3 -1350.41669255=T 3779=T Molecule=T pbc="F F F" CNC1=CC=NN1
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C       0.61349973      -0.62085409       1.08248350 
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C       1.74177937      -1.23164382       2.88244265 
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H       2.31449447      -1.25433954       3.79869726 
H       0.29968216      -2.66705389       0.59695189 
13
Properties=species:S:1:pos:R:3 -1272.33129676=T 3780=T Molecule=T pbc="F F F" CNC1=CC=NO1
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C      -1.13164782      -0.76643631      -0.04495840 
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C      -2.72414937      -2.24843967       0.05157744 
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O      -2.31393081      -0.13941917      -0.10004485 
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H      -0.56805205      -2.89504839       0.12150059 
H      -3.31278817      -3.15414816       0.11222655 
13
Properties=species:S:1:pos:R:3 -1222.87727551=T 3781=T Molecule=T pbc="F F F" CNC1=CN=NN1
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C       0.60273056      -0.63090106       1.05658491 
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N       1.42623879      -2.31456053       2.29840474 
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12
Properties=species:S:1:pos:R:3 3782=T -1149.66511825=T Molecule=T pbc="F F F" CNC1=CN=NO1
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H       0.28215046      -2.88166913       0.61739172 
14
Properties=species:S:1:pos:R:3 3783=T Molecule=T -1346.94531017=T pbc="F F F" CNC1=CNN=C1
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C      -1.15809069      -0.70492729      -0.06056940 
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C      -2.48480133      -0.20552109      -0.03176416 
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H      -2.81574584       0.82083431      -0.06977249 
13
Properties=species:S:1:pos:R:3 CNC1=CNN=N1 Molecule=T pbc="F F F" 3784=T -1224.67948270=T
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13
Properties=species:S:1:pos:R:3 -1264.84385378=T CNC1=CON=C1 Molecule=T pbc="F F F" 3785=T
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C       0.55555517      -0.65906206      -1.06108559 
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O       1.70302384      -1.16581456      -2.90256006 
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C       0.71575580      -2.06851582      -1.22598360 
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H       0.35434136      -2.86210569      -0.58658741 
12
Properties=species:S:1:pos:R:3 3786=T Molecule=T -1144.06334122=T pbc="F F F" CNC1=CON=N1
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O       1.67099889      -1.18773221      -2.91514197 
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H       1.41260708       0.84591987      -2.60225065 
13
Properties=species:S:1:pos:R:3 -1244.13604130=T Molecule=T 3787=T pbc="F F F" CNC1=NC=NN1
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C       0.54628449      -0.73466090       1.05397849 
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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
Properties=species:S:1:pos:R:3 3788=T CNC1=NC=NO1 Molecule=T pbc="F F F" -1167.11992164=T
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 
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O       1.21994818      -0.05579494      -2.01352040 
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H      -0.29433389       1.81292475       0.94732793 
H      -0.48516423      -0.52435190       0.62809501 
H       1.50880174      -3.11934427      -2.76911447 
14
Properties=species:S:1:pos:R:3 -1352.43099795=T 3789=T Molecule=T pbc="F F F" CNC1=NNC=C1
C       0.08292896       1.38947067       0.12979697 
N      -0.20242950      -0.00132666      -0.17241307 
C       0.53663058      -0.63390788      -1.16069132 
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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
Properties=species:S:1:pos:R:3 CNC1=NNC=N1 Molecule=T 3790=T pbc="F F F" -1245.03714490=T
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
Properties=species:S:1:pos:R:3 3791=T -1228.45457967=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CNC1=NNN=N1 Molecule=T pbc="F F F" -1105.91578558=T 3792=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1270.54226726=T 3793=T 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
Properties=species:S:1:pos:R:3 3794=T CNC1=NOC=N1 Molecule=T pbc="F F F" -1164.59733357=T
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
Properties=species:S:1:pos:R:3 3795=T Molecule=T -1135.25122574=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1015.83240874=T 3796=T Molecule=T pbc="F F F" CNC1=NON=N1
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 3797=T Molecule=T -1280.55041578=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3798=T COC1=CC=NO1 -1203.15779044=T
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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
Properties=species:S:1:pos:R:3 3799=T pbc="F F F" Molecule=T -1079.01257211=T COC1=CN=NO1
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3800=T COC1=CNN=C1 -1279.00988004=T
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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
Properties=species:S:1:pos:R:3 -1156.56646739=T 3801=T Molecule=T pbc="F F F" COC1=CNN=N1
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1195.84667762=T COC1=CON=C1 3802=T
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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
Properties=species:S:1:pos:R:3 -1074.57482515=T pbc="F F F" Molecule=T COC1=CON=N1 3803=T
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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
Properties=species:S:1:pos:R:3 3804=T -1094.91303455=T Molecule=T pbc="F F F" COC1=NC=NO1
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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 
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H      -0.52380024       1.77887648      -0.91322475 
H      -0.50934045       1.69266116       0.87567052 
H       1.64294980      -2.92760832      -2.85660907 
13
Properties=species:S:1:pos:R:3 3805=T -1285.86918604=T Molecule=T pbc="F F F" COC1=NNC=C1
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O       0.01111259      -0.02639094       0.01415170 
C       0.62519531      -0.64123748       1.03923900 
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N       1.68528354      -0.97500028       2.83230712 
C       1.42650663      -2.21239551       2.35205594 
C       0.73154918      -2.04674572       1.17484933 
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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
Properties=species:S:1:pos:R:3 -1175.92136945=T 3806=T Molecule=T pbc="F F F" COC1=NNC=N1
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O       0.02155459      -0.04786844      -0.03335391 
C       0.62017308      -0.61280957      -1.08074257 
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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 
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H       2.11642890      -0.74488706      -3.71949707 
H       1.59210656      -3.08756937      -2.75855234 
12
Properties=species:S:1:pos:R:3 pbc="F F F" 3807=T Molecule=T -1160.85737714=T COC1=NNN=C1
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C       0.62405932      -0.62664982       1.03848538 
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N       1.42678853      -2.22354415       2.35388748 
C       0.75741118      -2.01888192       1.22107829 
H       1.02661055       1.79836199       0.04228859 
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H       0.41112467      -2.83214876       0.60610043 
11
Properties=species:S:1:pos:R:3 COC1=NNN=N1 pbc="F F F" Molecule=T 3808=T -1036.16434304=T
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O       0.01988182      -0.05570998      -0.03364578 
C       0.61752333      -0.60903394      -1.07966173 
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N       1.35938567      -2.00023299      -2.36917273 
N       1.66334129      -0.84339005      -2.92037996 
N       1.19282719       0.07164667      -2.10323440 
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H      -0.52323388       1.64724208       0.90271568 
H       1.60833900      -2.87961817      -2.79638224 
12
Properties=species:S:1:pos:R:3 -1203.32282543=T 3809=T pbc="F F F" COC1=NOC=C1 Molecule=T
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O       0.00408519      -0.03081191       0.00280543 
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C      -1.37651272      -2.04138275       0.00584466 
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H      -3.39277771      -3.00697011       0.01785590 
H      -0.62462879      -2.81103952      -0.00300581 
11
Properties=species:S:1:pos:R:3 3810=T Molecule=T pbc="F F F" COC1=NOC=N1 -1094.18763360=T
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C       0.61612753      -0.57457811      -1.07486293 
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C       1.33602274      -2.04636913      -2.32313067 
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H      -0.54786527       1.63661940       0.94219737 
H       1.63398777      -2.94946121      -2.83602071 
11
Properties=species:S:1:pos:R:3 -1067.20158889=T 3811=T Molecule=T pbc="F F F" COC1=NON=C1
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O       0.00412095      -0.02007311       0.00288404 
C      -1.17833984      -0.62569190       0.00980801 
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O      -3.26376304      -1.05284763       0.02469530 
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H      -0.64653645      -2.83291760      -0.00356995 
10
Properties=species:S:1:pos:R:3 3812=T -944.43689139=T Molecule=T pbc="F F F" COC1=NON=N1
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H      -0.47571204       1.78312667       0.90558862 
10
Properties=species:S:1:pos:R:3 3813=T Molecule=T -1109.88164542=T pbc="F F F" N#CC1=CC=NN1
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9
Properties=species:S:1:pos:R:3 -1022.92891332=T pbc="F F F" Molecule=T N#CC1=CC=NO1 3814=T
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8
Properties=species:S:1:pos:R:3 -896.44684973=T Molecule=T N#CC1=CN=NO1 pbc="F F F" 3815=T
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10
Properties=species:S:1:pos:R:3 3816=T Molecule=T N#CC1=CNN=C1 pbc="F F F" -1111.84637757=T
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C       1.07462005       2.29281750       0.00145148 
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Properties=species:S:1:pos:R:3 -981.04140125=T Molecule=T 3817=T pbc="F F F" N#CC1=CNN=N1
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C       0.01550776       0.01492555       0.00261521 
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N       0.67721606       3.47388704       0.01254243 
N       1.05724019       2.23814302       0.00063400 
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H      -1.16441176       4.36130791       0.04235379 
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Properties=species:S:1:pos:R:3 -1025.29901658=T 3818=T Molecule=T N#CC1=CON=C1 pbc="F F F"
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O      -0.69396653       3.52132727       0.03117716 
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C       1.09049257       2.32027428       0.00125721 
H      -2.16061030       2.08020382       0.04276805 
H       2.14434561       2.08426137      -0.01388334 
8
Properties=species:S:1:pos:R:3 -898.42726961=T 3819=T Molecule=T N#CC1=CON=N1 pbc="F F F"
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C       0.00290808       0.01317670       0.00272527 
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C      -1.13265346       2.26310324       0.03047660 
O      -0.71581373       3.51046436       0.03173644 
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N       1.06756232       2.24271660       0.00038974 
H      -2.19477474       2.07766043       0.04388795 
8
Properties=species:S:1:pos:R:3 -907.93780312=T Molecule=T N#CC1=NC=NO1 pbc="F F F" 3820=T
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C      -0.08468945       1.45068538       0.01196100 
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C      -0.60982073       3.44796625       0.03007116 
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O       1.06271547       2.14683884       0.00110732 
H      -1.20071532       4.35170853       0.04280538 
10
Properties=species:S:1:pos:R:3 pbc="F F F" -1110.10943136=T Molecule=T N#CC1=NNC=C1 3821=T
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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 
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H       1.11409599       4.52185219       0.01390153 
H       2.18084382       1.97720314      -0.01428631 
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Properties=species:S:1:pos:R:3 -995.30594649=T Molecule=T 3822=T pbc="F F F" N#CC1=NNC=N1
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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 
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Properties=species:S:1:pos:R:3 3823=T -984.19965640=T Molecule=T N#CC1=NNN=C1 pbc="F F F"
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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 
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Properties=species:S:1:pos:R:3 -1022.69798984=T 3824=T Molecule=T N#CC1=NOC=C1 pbc="F F F"
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C       0.59151816       3.52351542       0.01416054 
C       1.14205560       2.28491425       0.00045512 
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H       2.18048894       2.00357040      -0.01439106 
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Properties=species:S:1:pos:R:3 3825=T Molecule=T -909.02402202=T pbc="F F F" N#CC1=NOC=N1
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C       0.00251673       0.02635102       0.00282495 
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C       0.60072137       3.41911823       0.01323014 
N       1.11302756       2.23126945      -0.00000110 
H       1.10985526       4.37135367       0.01162267 
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Properties=species:S:1:pos:R:3 3826=T pbc="F F F" Molecule=T N#CC1=NON=C1 -885.47672919=T
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C      -0.01004354       0.01594105       0.00290699 
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C       1.10399029       2.32648206       0.00178552 
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7
Properties=species:S:1:pos:R:3 3827=T -758.63698520=T Molecule=T N#CC1=NON=N1 pbc="F F F"
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N       0.68294626       3.43198864       0.01327193 
N       1.07840156       2.24453172       0.00133601 
11
Properties=species:S:1:pos:R:3 -1085.31841477=T N=C1C=CNN=N1 Molecule=T pbc="F F F" 3828=T
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C      -0.05848289       0.03604070       0.00143436 
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C      -1.15801606      -2.09856344      -0.00335077 
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11
Properties=species:S:1:pos:R:3 -1133.01666453=T Molecule=T pbc="F F F" 3829=T N=C1C=CON=C1
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H       2.17064878      -0.24683409      -0.07134898 
10
Properties=species:S:1:pos:R:3 3830=T Molecule=T pbc="F F F" -1005.47724748=T N=C1C=CON=N1
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N       1.18322204      -0.64642113      -0.15074011 
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H      -1.91232727      -2.80360408      -0.30773755 
11
Properties=species:S:1:pos:R:3 -1087.87112329=T Molecule=T pbc="F F F" 3832=T N=C1C=NNN=C1
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C       1.22269188      -0.76491286       0.00316644 
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N      -1.16805702      -2.08922781       0.02724068 
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H       0.05273800      -3.67217845       0.02674007 
H      -2.16704948      -0.32093924       0.02494821 
10
Properties=species:S:1:pos:R:3 N=C1C=NNN=N1 Molecule=T -953.19064848=T pbc="F F F" 3833=T
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C      -0.02634786       0.03037472       0.00634731 
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H       0.13939061      -3.60362681      -0.05382080 
10
Properties=species:S:1:pos:R:3 3834=T -1021.71342748=T Molecule=T pbc="F F F" N=C1C=NOC=N1
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C       0.00289007       0.03360338      -0.02321751 
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10
Properties=species:S:1:pos:R:3 3835=T N=C1C=NON=C1 Molecule=T pbc="F F F" -989.35339167=T
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Properties=species:S:1:pos:R:3 3836=T N=C1C=NON=N1 Molecule=T pbc="F F F" -859.62396658=T
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10
Properties=species:S:1:pos:R:3 -968.22765789=T 3837=T Molecule=T pbc="F F F" N=C1N=CNN=N1
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Properties=species:S:1:pos:R:3 -816.03841388=T Molecule=T 3839=T pbc="F F F" N=C1N=NNN=N1
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8
Properties=species:S:1:pos:R:3 -726.22549362=T 3840=T Molecule=T pbc="F F F" N=C1N=NON=N1
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12
Properties=species:S:1:pos:R:3 3841=T -1223.13769194=T Molecule=T pbc="F F F" N=C1NN=CC=C1
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H      -2.17006564      -0.19129353       0.01506959 
11
Properties=species:S:1:pos:R:3 -1102.05785736=T 3843=T Molecule=T pbc="F F F" N=C1NN=CN=C1
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H      -2.16260898      -0.26171962       0.00503960 
11
Properties=species:S:1:pos:R:3 N=C1NN=NC=C1 Molecule=T 3844=T pbc="F F F" -1088.38128849=T
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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
Properties=species:S:1:pos:R:3 3845=T N=C1NN=NC=N1 Molecule=T pbc="F F F" -972.73694093=T
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
Properties=species:S:1:pos:R:3 -1138.25072101=T N=C1ON=CC=C1 Molecule=T pbc="F F F" 3846=T
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
Properties=species:S:1:pos:R:3 -1015.07500481=T Molecule=T pbc="F F F" 3847=T 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
Properties=species:S:1:pos:R:3 -1016.69146920=T 3848=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3849=T -1007.95026230=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -885.90280812=T Molecule=T pbc="F F F" 3850=T 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
Properties=species:S:1:pos:R:3 NC1=CNC=NN1 Molecule=T -1235.14194808=T pbc="F F F" 3851=T
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
Properties=species:S:1:pos:R:3 3852=T -1156.44661308=T Molecule=T pbc="F F F" NC1=CNC=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
Properties=species:S:1:pos:R:3 -1111.13038927=T NC1=CNN=NN1 Molecule=T 3853=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CNN=NO1 3854=T Molecule=T -1037.28005488=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=COC=NN1 3855=T Molecule=T -1167.77127647=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3856=T -1045.74892267=T Molecule=T pbc="F F F" NC1=CON=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
Properties=species:S:1:pos:R:3 NC1=CON=NO1 Molecule=T 3857=T pbc="F F F" -968.32052929=T
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
Properties=species:S:1:pos:R:3 NC1=CONN=C1 pbc="F F F" Molecule=T -1170.60824678=T 3858=T
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
Properties=species:S:1:pos:R:3 -1045.44583560=T NC1=CONN=N1 Molecule=T pbc="F F F" 3859=T
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
Properties=species:S:1:pos:R:3 NC1=CCN=NN1 3860=T Molecule=T pbc="F F F" -1240.34149154=T
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
Properties=species:S:1:pos:R:3 NC1=CCN=NO1 3861=T Molecule=T -1163.67928722=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3862=T Molecule=T pbc="F F F" -1176.52440605=T NC1=CCO=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
Properties=species:S:1:pos:R:3 3863=T NC1=CCO=NO1 Molecule=T pbc="F F F" -1098.91591745=T
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
Properties=species:S:1:pos:R:3 NC1=CN=CN=N1 Molecule=T pbc="F F F" -1111.42720124=T 3864=T
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
Properties=species:S:1:pos:R:3 -1115.49911019=T Molecule=T pbc="F F F" 3865=T 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
Properties=species:S:1:pos:R:3 NC1=CN=NN=N1 -961.07969753=T Molecule=T 3866=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3867=T Molecule=T -1237.08848245=T pbc="F F F" 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 
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H       3.10058003      -1.14051806      -0.03694849 
H       2.67143124       0.33234567       0.58765883 
12
Properties=species:S:1:pos:R:3 -1172.14062490=T 3868=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=CON=C1N 3869=T Molecule=T -1156.03684940=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3870=T NC1=CON=C1O -1090.15588526=T Molecule=T pbc="F F F"
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H       2.96447409      -1.10509448      -0.20205029 
12
Properties=species:S:1:pos:R:3 3871=T -1136.93232361=T Molecule=T pbc="F F F" NC1=NCN=NN1
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C      -0.03260193      -0.02736592       0.04973596 
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N       1.05684858      -0.81441871      -0.02326719 
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H       2.02948944      -0.57104948       0.03990567 
11
Properties=species:S:1:pos:R:3 NC1=NCN=NO1 3872=T Molecule=T -1061.14361247=T pbc="F F F"
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C      -0.04614004      -0.03429015       0.05697902 
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N       0.78823020      -2.07588003      -0.03350767 
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H      -0.83484434      -4.02234362      -0.20130894 
11
Properties=species:S:1:pos:R:3 -1071.11724797=T 3873=T Molecule=T pbc="F F F" NC1=NCO=NN1
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C      -0.03719034      -0.03429787       0.02209973 
N      -1.11504251      -0.79796896      -0.06416159 
C      -0.57674042      -2.05314377      -0.07630308 
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N       1.07114932      -0.79822519       0.04426952 
H       0.72093188       1.81240093      -0.33461273 
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H      -2.25815382      -2.83809448      -0.18803019 
H       2.03107943      -0.53496051       0.18223411 
10
Properties=species:S:1:pos:R:3 NC1=NCO=NO1 3874=T Molecule=T pbc="F F F" -994.00198182=T
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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
Properties=species:S:1:pos:R:3 NC1=NC=CN=N1 -1116.09900924=T Molecule=T 3875=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -985.10076000=T NC1=NC=NN=N1 Molecule=T pbc="F F F" 3876=T
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
Properties=species:S:1:pos:R:3 NC1=NN=CNN1 -1127.86418428=T Molecule=T pbc="F F F" 3877=T
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
Properties=species:S:1:pos:R:3 3878=T -1061.94305954=T Molecule=T pbc="F F F" NC1=NN=CNO1
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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
Properties=species:S:1:pos:R:3 3879=T -1079.97579915=T Molecule=T pbc="F F F" NC1=NNC=ON1
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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
Properties=species:S:1:pos:R:3 -1013.08454477=T Molecule=T 3880=T pbc="F F F" NC1=NNC=OO1
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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
Properties=species:S:1:pos:R:3 3881=T Molecule=T -1175.00269559=T pbc="F F F" NC1=NNCO=C1
N      -0.02749293       1.37935077      -0.13614136 
C       0.05096596      -0.01151297      -0.05018728 
N      -1.04804299      -0.74634007       0.05563831 
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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
Properties=species:S:1:pos:R:3 -1072.67472648=T NC1=NNCO=N1 Molecule=T pbc="F F F" 3882=T
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
Properties=species:S:1:pos:R:3 NC1=NNN=C1N -1117.68974575=T Molecule=T pbc="F F F" 3883=T
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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 
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H       3.14815921      -1.11452709      -0.07477205 
H       2.72079835       0.35513881       0.55929006 
11
Properties=species:S:1:pos:R:3 3884=T Molecule=T pbc="F F F" -1051.62680387=T NC1=NNN=C1O
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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 
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H      -1.07263673      -2.82393355      -0.04109509 
H       3.01334478      -1.06359994      -0.19881049 
10
Properties=species:S:1:pos:R:3 NC1=NOC=ON1 3887=T Molecule=T pbc="F F F" -1001.26854147=T
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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
Properties=species:S:1:pos:R:3 NC1=NOC=OO1 -933.39962734=T Molecule=T 3888=T pbc="F F F"
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C      -0.05066119      -0.00053375       0.03357657 
N      -1.15239694      -0.66701155      -0.04342700 
O      -0.70478440      -2.03040426      -0.05295450 
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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
Properties=species:S:1:pos:R:3 3889=T Molecule=T pbc="F F F" -1026.70212776=T NC1=NON=C1N
N       0.01560563       1.38888263       0.12732634 
C       0.03048326       0.00696588       0.02535357 
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O      -0.53841525      -2.05148333      -0.00600500 
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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
Properties=species:S:1:pos:R:3 -1159.98576648=T 3890=T Molecule=T NCC1=NC=NO1 pbc="F F F"
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C       0.23689847       0.01748163      -0.13308820 
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C       1.48193635      -0.99310520       3.03238501 
N       1.96699708      -1.98170555       2.33493340 
O       1.54774776      -1.67474683       1.03057160 
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H      -0.26226497       1.72208554       0.85789392 
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H       0.86353504      -0.26406116      -0.98656858 
H       1.63817065      -0.93256193       4.09962255 
11
Properties=species:S:1:pos:R:3 3892=T -1010.85437612=T Molecule=T NCC1=NON=N1 pbc="F F F"
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C       0.00272065       0.01476034       0.01944172 
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11
Properties=species:S:1:pos:R:3 3893=T Molecule=T pbc="F F F" O=C1C=CNN=C1 -1166.47421439=T
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C      -0.03332465       1.15071358       0.00987168 
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C      -1.19011898       3.28621107       0.03603989 
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H       2.14123033       1.50675910      -0.01739145 
10
Properties=species:S:1:pos:R:3 pbc="F F F" -1077.98220157=T Molecule=T O=C1C=CON=C1 3894=T
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9
Properties=species:S:1:pos:R:3 -964.24673782=T 3896=T Molecule=T pbc="F F F" O=C1C=NOC=N1
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C      -0.00710799       1.18161217       0.00922637 
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H       1.88100949       3.88964396      -0.00233781 
9
Properties=species:S:1:pos:R:3 -931.51709893=T pbc="F F F" Molecule=T 3897=T O=C1C=NON=C1
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C       1.18459105       2.00168668       0.11693172 
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H       2.16929082       1.55033772       0.03003097 
8
Properties=species:S:1:pos:R:3 3898=T -800.48433667=T Molecule=T pbc="F F F" O=C1C=NON=N1
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N       1.16608590       1.94399136      -0.00236792 
H      -2.24231590       1.49613027       0.04105550 
7
Properties=species:S:1:pos:R:3 3900=T pbc="F F F" Molecule=T -667.16304738=T O=C1N=NON=N1
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N       1.17311708       1.93860431       0.31408917 
11
Properties=species:S:1:pos:R:3 O=C1NN=CC=C1 pbc="F F F" Molecule=T 3901=T -1175.65656045=T
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C       1.22035896       1.96420478      -0.00256701 
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H       2.00104377       3.94581887      -0.00259354 
H       2.17058179       1.44393392      -0.01777417 
10
Properties=species:S:1:pos:R:3 -1054.45687157=T pbc="F F F" Molecule=T O=C1NN=CC=N1 3902=T
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C       0.02450699       1.14942829       0.00879488 
N      -1.16670040       1.90960644       0.02865397 
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C      -0.16315785       3.89122658       0.02534383 
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H       2.01179499       3.77777216      -0.00440488 
10
Properties=species:S:1:pos:R:3 -1052.99100945=T Molecule=T pbc="F F F" O=C1NN=CN=C1 3903=T
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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 
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C       1.19784773       1.99612938      -0.00199550 
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H      -0.12633725       4.95545567       0.03022485 
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10
Properties=species:S:1:pos:R:3 3904=T Molecule=T pbc="F F F" O=C1NN=NC=C1 -1039.99089578=T
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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 
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H       1.91302949       3.97541230      -0.00075812 
H       2.18983075       1.48044169      -0.01766328 
9
Properties=species:S:1:pos:R:3 3905=T -920.73648625=T Molecule=T pbc="F F F" O=C1NN=NC=N1
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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 
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H      -2.03405754       1.43723255       0.03795350 
H       1.93102229       3.81696667      -0.00228651 
10
Properties=species:S:1:pos:R:3 pbc="F F F" 3906=T Molecule=T -1086.67822779=T O=C1ON=CC=C1
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C       0.03395381       1.14254622       0.00923806 
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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 
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Properties=species:S:1:pos:R:3 -964.33772669=T 3907=T Molecule=T pbc="F F F" O=C1ON=CC=N1
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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 
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H      -0.29839917       4.93596922       0.03366683 
H       1.98736560       3.80229553      -0.00287101 
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Properties=species:S:1:pos:R:3 3908=T pbc="F F F" Molecule=T -963.20193455=T O=C1ON=CN=C1
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C       0.02657316       1.14260722       0.00890210 
O      -1.17330526       1.76984118      -0.26336854 
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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
Properties=species:S:1:pos:R:3 -955.18048101=T pbc="F F F" Molecule=T 3909=T O=C1ON=NC=C1
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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
Properties=species:S:1:pos:R:3 -834.05923081=T Molecule=T pbc="F F F" O=C1ON=NC=N1 3910=T
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
Properties=species:S:1:pos:R:3 -1172.30314985=T pbc="F F F" Molecule=T O=CC1=CC=NN1 3911=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3912=T O=CC1=CC=NO1 -1083.51118750=T
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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
Properties=species:S:1:pos:R:3 3913=T pbc="F F F" Molecule=T O=CC1=CN=NO1 -957.32405335=T
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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
Properties=species:S:1:pos:R:3 3914=T Molecule=T pbc="F F F" O=CC1=CNN=C1 -1170.96027959=T
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
Properties=species:S:1:pos:R:3 3915=T -1039.64576557=T Molecule=T pbc="F F F" O=CC1=CNN=N1
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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
Properties=species:S:1:pos:R:3 3916=T -1085.02348532=T pbc="F F F" O=CC1=CON=C1 Molecule=T
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 
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Properties=species:S:1:pos:R:3 3917=T pbc="F F F" Molecule=T -958.99511107=T O=CC1=CON=N1
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CC1=NC=NO1 -970.90837834=T 3918=T
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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
Properties=species:S:1:pos:R:3 O=CC1=NNC=C1 pbc="F F F" Molecule=T -1168.07310852=T 3919=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 3920=T Molecule=T O=CC1=NNN=C1 -1042.87806685=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 3921=T Molecule=T O=CC1=NOC=C1 -1080.88757041=T
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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
Properties=species:S:1:pos:R:3 3922=T -970.11081380=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 3923=T Molecule=T pbc="F F F" O=CC1=NON=C1 -944.60255389=T
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 
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C       1.43404668       3.37702450       0.00805072 
H      -0.90492687       1.82022474       0.02063339 
H       0.69190515       4.16048462       0.02171309 
8
Properties=species:S:1:pos:R:3 pbc="F F F" -820.97942344=T Molecule=T O=CC1=NON=N1 3924=T
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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 
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N       1.36957207       3.30047329       0.00687560 
H      -0.87282082       1.85930858       0.02042519 
11
Properties=species:S:1:pos:R:3 -1171.30227225=T Molecule=T pbc="F F F" O=CN1C=CC=N1 3925=T
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
Properties=species:S:1:pos:R:3 3926=T -1040.30590554=T Molecule=T pbc="F F F" O=CN1C=CN=N1
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1057.67285760=T Molecule=T 3927=T O=CN1C=NC=N1
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N       1.19558114       1.89136014       0.00167734 
C       1.32107232       3.25529481       0.01092388 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 3928=T Molecule=T -1053.15353440=T O=CN1C=NN=C1
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 3929=T Molecule=T O=CN1C=NN=N1 -914.14198924=T
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C       1.31672443       3.26562053       0.01137616 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 3930=T O=CN1N=CC=N1 -1047.17525169=T
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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
Properties=species:S:1:pos:R:3 3931=T pbc="F F F" Molecule=T -917.83111741=T O=CN1N=CN=N1
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C      -0.02550007       1.19144316       0.00891480 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -778.28367917=T O=CN1N=NN=N1 3932=T
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C      -0.05222591       1.14187867       0.00783548 
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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
Properties=species:S:1:pos:R:3 OC1=COC=NN1 pbc="F F F" Molecule=T -1101.80810859=T 3933=T
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C       0.03270418      -0.80083734      -1.13115438 
O      -0.01633269      -0.28924953      -2.40833423 
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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
Properties=species:S:1:pos:R:3 OC1=CN=CN=N1 3934=T Molecule=T -1047.00394161=T pbc="F F F"
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C       0.06934772      -0.00880070      -0.06078258 
C      -0.01370003      -0.74081337      -1.25871108 
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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
Properties=species:S:1:pos:R:3 3935=T -1050.06242276=T Molecule=T OC1=CN=NC=N1 pbc="F F F"
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C       0.07187119       0.00310327      -0.03564420 
C      -0.01020205      -0.74260384      -1.22727085 
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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
Properties=species:S:1:pos:R:3 -894.69798084=T OC1=CN=NN=N1 3936=T Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 OC1=NCO=NN1 3937=T Molecule=T pbc="F F F" -1006.43608195=T
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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
Properties=species:S:1:pos:R:3 OC1=NC=CN=N1 -1048.35810704=T Molecule=T 3938=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NC=NN=N1 3939=T -915.60847887=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3940=T OC1=NN=CON1 -999.48139450=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NNC=ON1 3942=T Molecule=T pbc="F F F" -1015.12771560=T
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
Properties=species:S:1:pos:R:3 OC1=NNC=OO1 3943=T Molecule=T pbc="F F F" -945.72579584=T
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
Properties=species:S:1:pos:R:3 OC1=NNN=C1O 3944=T -984.72174428=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OC1=NOC=OO1 pbc="F F F" Molecule=T -865.06321865=T 3946=T
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
Properties=species:S:1:pos:R:3 -1286.47912525=T Molecule=T pbc="F F F" OCC1=CC=NN1 3947=T
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
Properties=species:S:1:pos:R:3 3948=T -1204.19506360=T Molecule=T pbc="F F F" OCC1=CC=NO1
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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
Properties=species:S:1:pos:R:3 3949=T Molecule=T pbc="F F F" OCC1=CN=NN1 -1156.67941909=T
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
Properties=species:S:1:pos:R:3 3950=T Molecule=T pbc="F F F" OCC1=CN=NO1 -1080.11636127=T
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
Properties=species:S:1:pos:R:3 -1285.43306696=T 3951=T Molecule=T pbc="F F F" OCC1=CNN=C1
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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
Properties=species:S:1:pos:R:3 3952=T -1158.84809182=T pbc="F F F" OCC1=CNN=N1 Molecule=T
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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 
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H       0.52952830      -0.40184644       0.87987072 
H      -2.75562326       1.33909216       0.02798470 
H      -4.54938304      -0.52721982       0.03841898 
12
Properties=species:S:1:pos:R:3 3953=T pbc="F F F" Molecule=T OCC1=CON=C1 -1201.62603983=T
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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 
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H      -1.91817482      -1.42567595      -2.10601868 
11
Properties=species:S:1:pos:R:3 -1078.52687978=T Molecule=T pbc="F F F" OCC1=CON=N1 3954=T
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OCC1=NC=NN1 3955=T -1177.17889843=T
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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
Properties=species:S:1:pos:R:3 -1095.21361158=T pbc="F F F" Molecule=T 3956=T OCC1=NC=NO1
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C       0.03668987       0.05311158       0.15124419 
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C      -3.30834266      -0.95479640      -0.45467034 
N      -2.99471069      -1.93182165       0.34781378 
O      -1.65961790      -1.63998745       0.68733121 
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H       0.73100441      -0.62742962      -0.37086181 
H       0.34164784       0.06720879       1.20437387 
H      -4.29168737      -0.88760466      -0.89662560 
13
Properties=species:S:1:pos:R:3 3957=T -1285.69536592=T Molecule=T pbc="F F F" OCC1=NNC=C1
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C      -1.44519044      -0.45364195       0.00282672 
N      -1.73084428      -1.72905227       0.25585536 
N      -3.07595093      -1.78509088       0.21242415 
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C      -2.61721518       0.31363090      -0.19395686 
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12
Properties=species:S:1:pos:R:3 -1177.01700098=T 3958=T Molecule=T pbc="F F F" OCC1=NNC=N1
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C      -0.00474836       0.02716962       0.26955478 
C      -1.40994774      -0.48879440       0.16637637 
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C      -3.28218763      -0.89322526      -0.70185107 
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H      -0.39971260       1.20683776      -1.19477462 
H       0.68537897      -0.72956654      -0.14090528 
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H      -4.14333947      -0.96758932      -1.34867740 
12
Properties=species:S:1:pos:R:3 3959=T Molecule=T pbc="F F F" OCC1=NNN=C1 -1161.80679896=T
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C       0.00438937       0.00894265      -0.02829513 
C      -1.40596444      -0.48604615       0.00888228 
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C      -2.60537783       0.23526358      -0.13160979 
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12
Properties=species:S:1:pos:R:3 OCC1=NOC=C1 pbc="F F F" Molecule=T -1202.72229887=T 3960=T
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C       0.00027744       0.03571627      -0.06213261 
C      -1.40749699      -0.46155674       0.05064023 
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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
Properties=species:S:1:pos:R:3 -1094.40788943=T Molecule=T pbc="F F F" OCC1=NOC=N1 3961=T
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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
Properties=species:S:1:pos:R:3 3962=T Molecule=T pbc="F F F" OCC1=NON=C1 -1067.80713553=T
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 
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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
Properties=species:S:1:pos:R:3 -945.51934522=T pbc="F F F" Molecule=T 3963=T 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 
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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
Properties=species:S:1:pos:R:3 -1424.81672524=T 3964=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1352.07645510=T ON=C1C=COC=C1 3965=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3966=T ON=C1C=CNN=C1 Molecule=T -1291.66737354=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3967=T -1206.07633698=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 ON=C1C=NON=C1 pbc="F F F" Molecule=T -1063.77099462=T 3968=T
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
Properties=species:S:1:pos:R:3 -1910.46073602=T CC=NOCCCC=T Molecule=T pbc="F F F" 3969=T
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
Properties=species:S:1:pos:R:3 3970=T CC=NOCCCO=T -1726.49755005=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3971=T -1610.72456306=T Molecule=T CC=OCCC=NO pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCN=O=NO 3973=T Molecule=T pbc="F F F" -1506.34212794=T
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
Properties=species:S:1:pos:R:3 CCCCCC=NO Molecule=T 3974=T pbc="F F F" -1911.62853114=T
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
Properties=species:S:1:pos:R:3 CCOCCC=NO -1723.96366681=T 3975=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1=NO -1772.57808040=T Molecule=T pbc="F F F" 3976=T
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
Properties=species:S:1:pos:R:3 CC1OCCC1=NO -1587.79034698=T Molecule=T pbc="F F F" 3977=T
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
Properties=species:S:1:pos:R:3 3978=T pbc="F F F" Molecule=T CC#CCCC=NO -1633.82632416=T
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 
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O      -3.07373618      -4.37301010      -1.03299687 
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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
Properties=species:S:1:pos:R:3 3979=T -1356.78842370=T CC=NOC#CC#C=T Molecule=T pbc="F F F"
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 
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H      -0.06595412      -3.03740316      -5.43651746 
12
Properties=species:S:1:pos:R:3 3980=T -1268.85865936=T pbc="F F F" CC=NOC#CC#N=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1323.38546716=T Molecule=T 3981=T pbc="F F F" CC=NOC#CC=O
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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
Properties=species:S:1:pos:R:3 CCCCC#C=NO pbc="F F F" Molecule=T -1627.55499452=T 3982=T
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
Properties=species:S:1:pos:R:3 -1545.55268462=T CCCCC#N=NO Molecule=T pbc="F F F" 3983=T
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
Properties=species:S:1:pos:R:3 3984=T CCCCC=O=NO -1602.24816515=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3985=T CCCNC=O=NO Molecule=T pbc="F F F" -1499.28703898=T
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
Properties=species:S:1:pos:R:3 -1477.38507599=T 3986=T Molecule=T CCCOC=N=NO pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC=O=NO 3987=T Molecule=T -1427.41461444=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3988=T Molecule=T pbc="F F F" -1441.51977228=T CC=NOC#CCO=T
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
Properties=species:S:1:pos:R:3 -1634.65902922=T pbc="F F F" Molecule=T 3989=T CCC#CCC=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
Properties=species:S:1:pos:R:3 -1721.47810181=T CCCCCO=NO Molecule=T pbc="F F F" 3990=T
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
Properties=species:S:1:pos:R:3 CCCCCC=NO pbc="F F F" Molecule=T -1911.01482688=T 3991=T
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
Properties=species:S:1:pos:R:3 -1719.51650721=T CCOCCC=NO Molecule=T 3992=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 3993=T COCCCC=NO pbc="F F F" -1716.84708193=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1=NO 3994=T Molecule=T pbc="F F F" -1772.31703646=T
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
Properties=species:S:1:pos:R:3 3995=T CC1CNCC1=NO Molecule=T pbc="F F F" -1647.17407807=T
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
Properties=species:S:1:pos:R:3 3996=T -1584.64903458=T CC1COCC1=NO pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 3997=T -1586.94571924=T Molecule=T CC1OCCC1=NO pbc="F F F"
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
Properties=species:S:1:pos:R:3 ON=CCC#CC#C Molecule=T pbc="F F F" -1341.06805649=T 3998=T
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
Properties=species:S:1:pos:R:3 ON=CCC#NC#C pbc="F F F" Molecule=T -1258.56813158=T 3999=T
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
Properties=species:S:1:pos:R:3 4000=T ON=CCC=OC#C Molecule=T pbc="F F F" -1317.86024628=T
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
Properties=species:S:1:pos:R:3 4001=T Molecule=T CC#CC=NOC#C=T pbc="F F F" -1349.14159331=T
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
Properties=species:S:1:pos:R:3 4002=T -1442.84883734=T Molecule=T CC#CCCO=NO pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1634.36849234=T 4003=T Molecule=T pbc="F F F" CCC=NOC#CC=T
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
Properties=species:S:1:pos:R:3 4004=T -1626.24600977=T Molecule=T pbc="F F F" CCCCC#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
Properties=species:S:1:pos:R:3 -1544.34661142=T CCCCC#N=NO Molecule=T 4005=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1601.77941557=T CCCCC=O=NO Molecule=T pbc="F F F" 4006=T
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
Properties=species:S:1:pos:R:3 -1627.09063752=T 4007=T Molecule=T pbc="F F F" CCCC=NOC#C=T
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
Properties=species:S:1:pos:R:3 4008=T COCC=NOC#C=T Molecule=T pbc="F F F" -1429.18230861=T
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
Properties=species:S:1:pos:R:3 4009=T -1437.68380690=T OCCC=NOC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCO=NO 4011=T Molecule=T pbc="F F F" -1721.09594854=T
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
Properties=species:S:1:pos:R:3 4012=T -1715.22999002=T Molecule=T pbc="F F F" CCCCOC=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
Properties=species:S:1:pos:R:3 4013=T CCCCCC=NO Molecule=T pbc="F F F" -1910.14635378=T
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
Properties=species:S:1:pos:R:3 CCCCCO=NO Molecule=T pbc="F F F" -1721.43794120=T 4014=T
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
Properties=species:S:1:pos:R:3 -1558.99079990=T pbc="F F F" Molecule=T CNH2+CCCO=NO- 4015=T
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
Properties=species:S:1:pos:R:3 OCCCCO=NO -1532.38063336=T Molecule=T 4016=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=NH2+C=NO-C#N=T 4018=T Molecule=T pbc="F F F" -1187.46942621=T
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
Properties=species:S:1:pos:R:3 NC=NH2+CC=O=NO- 4019=T Molecule=T -1240.20343946=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1626.82269097=T pbc="F F F" Molecule=T CCC#CCC=NO 4020=T
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
Properties=species:S:1:pos:R:3 CCC#NCC=NO Molecule=T -1544.66099367=T pbc="F F F" 4021=T
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
Properties=species:S:1:pos:R:3 -1626.96137057=T 4022=T Molecule=T pbc="F F F" CCCC=NOC#C=T
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
Properties=species:S:1:pos:R:3 CCOC=NOC#C=T Molecule=T 4023=T pbc="F F F" -1439.80478891=T
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
Properties=species:S:1:pos:R:3 -1603.05639734=T 4024=T Molecule=T CCC=OCC=NO pbc="F F F"
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
Properties=species:S:1:pos:R:3 4026=T CCC=NOCN=O -1507.32167022=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1505.40149125=T 4027=T CNC=OCC=NO Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=NH2+CCO=NO- -1364.45721692=T Molecule=T pbc="F F F" 4028=T
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
Properties=species:S:1:pos:R:3 -1722.00709229=T CCCCCO=NO Molecule=T pbc="F F F" 4029=T
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
Properties=species:S:1:pos:R:3 4030=T Molecule=T pbc="F F F" -1909.74851278=T CCC=NOCCC=T
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
Properties=species:S:1:pos:R:3 4031=T -1723.57837600=T Molecule=T CCC=NOCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1537.61594486=T 4032=T Molecule=T pbc="F F F" CC=NOCOCO=T
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
Properties=species:S:1:pos:R:3 -1721.87657032=T CCCOCC=NO 4033=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCC=NO Molecule=T 4034=T pbc="F F F" -1910.01708683=T
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
Properties=species:S:1:pos:R:3 4035=T CCCOCC=NO -1723.89526828=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COCCCC=NO -1717.90004281=T Molecule=T pbc="F F F" 4036=T
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
Properties=species:S:1:pos:R:3 -1770.25002027=T CC=NOC1CCC1=T Molecule=T pbc="F F F" 4037=T
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
Properties=species:S:1:pos:R:3 CC=NOC1CCN1=T 4038=T Molecule=T pbc="F F F" -1646.14998262=T
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 
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H      -0.86713696       1.74527083       0.86775104 
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H       2.03978126      -0.31892708      -1.93925140 
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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
Properties=species:S:1:pos:R:3 4039=T -1583.17626986=T Molecule=T pbc="F F F" CC=NOC1CCO1=T
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 
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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
Properties=species:S:1:pos:R:3 -1584.33465234=T 4040=T Molecule=T pbc="F F F" CC=NOC1OCC1=T
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 
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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
Properties=species:S:1:pos:R:3 ON=C1CC=OC=C1 pbc="F F F" Molecule=T 4041=T -1361.32217962=T
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
Properties=species:S:1:pos:R:3 -1364.34238269=T ON=C1COC=NC1 Molecule=T pbc="F F F" 4043=T
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
Properties=species:S:1:pos:R:3 4044=T ON=C1CCC=OC1 Molecule=T pbc="F F F" -1488.40225973=T
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
Properties=species:S:1:pos:R:3 ON=C1CNC=OC1 4046=T Molecule=T -1382.14670886=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 ON=C1COC=OC1 4047=T Molecule=T -1313.87932621=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1664.40737062=T 4048=T CC1=CCCC1=NO pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCCN1=NO Molecule=T 4049=T pbc="F F F" -1544.56561223=T
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
Properties=species:S:1:pos:R:3 -1549.09058301=T NC1=CCCC1=NO Molecule=T pbc="F F F" 4050=T
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
Properties=species:S:1:pos:R:3 CC1=CCCC1=NO pbc="F F F" Molecule=T -1660.76154060=T 4051=T
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
Properties=species:S:1:pos:R:3 CC1CCC=C1=NO -1659.62198341=T Molecule=T 4052=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4053=T -1536.20906863=T CN1CCC=C1=NO Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 ON=C1CCOC=C1 -1472.35056752=T 4054=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCO1=NO 4055=T -1599.65215847=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCC1=NO 4056=T Molecule=T pbc="F F F" -1790.39119169=T
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 
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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
Properties=species:S:1:pos:R:3 4057=T ON=C1CCCOC1 Molecule=T pbc="F F F" -1603.00996164=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1506.60128935=T CC12CC=NOC1N2=T 4058=T
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 
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H       1.25543542      -0.84411500       1.87437132 
H       0.85924619      -1.54128167      -0.94973611 
15
Properties=species:S:1:pos:R:3 -1440.92928587=T CC12CC=NOC1O2=T Molecule=T pbc="F F F" 4059=T
C       0.07202754       1.52183020       0.01369317 
C      -0.07663595       0.04085504       0.12148501 
C      -1.37316124      -0.80694208       0.01124313 
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H      -2.45572439      -3.97506602       1.90620286 
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17
Properties=species:S:1:pos:R:3 -1630.06691493=T 4060=T CC12CC1CC2=NO pbc="F F F" Molecule=T
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 
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H       3.04669525      -3.74696571      -1.31709123 
15
Properties=species:S:1:pos:R:3 ON=C1CC2OCC12 -1441.20036996=T 4061=T Molecule=T pbc="F F F"
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C      -1.08864138      -0.68741255      -0.02508743 
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O      -3.84925912      -2.29099951       0.94811247 
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C      -1.39481365      -2.13687215       0.08947744 
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H      -0.84231239      -2.87689994       0.65290867 
15
Properties=species:S:1:pos:R:3 4062=T ON=C1CCC1C#C -1487.20057910=T Molecule=T pbc="F F F"
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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 
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H      -3.03648388       0.06460961       0.66289935 
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H      -1.42705674      -2.66298119       0.74569941 
H      -5.73522168      -3.38348275       0.92857897 
14
Properties=species:S:1:pos:R:3 4063=T Molecule=T pbc="F F F" ON=C1CCC1C#N -1404.62786309=T
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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 
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H      -2.93524363      -1.80760635      -1.81715437 
H      -0.80090336      -2.68606416      -0.95350744 
H      -1.43840707      -2.69259486       0.70676042 
15
Properties=species:S:1:pos:R:3 ON=C1CCC1C=O -1461.91759508=T Molecule=T pbc="F F F" 4064=T
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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 
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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
Properties=species:S:1:pos:R:3 ON=C1CNC1C=O Molecule=T -1351.31340359=T pbc="F F F" 4065=T
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C      -1.06698791      -0.62986445      -0.08606479 
C      -2.50545309      -0.20820568      -0.34845417 
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C      -3.81986597      -2.32036317      -1.06590769 
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H      -1.27539511      -2.74254395       0.59359713 
H      -4.69320692      -1.66359756      -1.25615503 
19
Properties=species:S:1:pos:R:3 CCC1CCC1=NO 4066=T Molecule=T pbc="F F F" -1770.49474896=T
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 
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H      -0.33233312       1.67858768       1.23804216 
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H       0.01467462      -2.31841359      -2.56385392 
H       3.22409137      -4.26006126      -3.33631418 
18
Properties=species:S:1:pos:R:3 -1640.67370748=T Molecule=T 4067=T pbc="F F F" CCN1CCC1=NO
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C       0.08677970      -0.02938644      -0.06628885 
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C       2.20980308      -0.24942338       1.27123176 
C       2.33936650      -1.68207567       1.73189162 
C       0.90865376      -1.95155162       1.32448471 
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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 
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H       2.49398864       0.53889015       1.97557387 
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H       0.84017049      -2.53602373       0.39209606 
H       3.72253624      -3.98679921       2.96417574 
17
Properties=species:S:1:pos:R:3 COC1CCC1=NO 4068=T Molecule=T -1578.20451233=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 OCC1CCC1=NO 4069=T Molecule=T pbc="F F F" -1581.37155262=T
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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 
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O      -3.52918442      -3.94202964      -0.72846407 
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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 
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H      -2.29196529      -2.21753741       1.33939628 
H      -4.17627399      -4.42831182      -1.25024141 
19
Properties=species:S:1:pos:R:3 CCCC1CC1=NO Molecule=T 4070=T pbc="F F F" -1768.20308438=T
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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 
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O       0.13985177       0.27920796      -2.25807482 
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H       2.27370168      -0.76675421       1.52547790 
H       2.17741109       0.93748036       3.35625131 
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H       0.41596591      -1.58294201       3.87019814 
H       2.23573071      -1.54642028       3.89649336 
H       0.18136806      -0.32252155      -3.00823873 
17
Properties=species:S:1:pos:R:3 -1579.62895883=T CCCC1CO1=NO 4071=T pbc="F F F" Molecule=T
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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 
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O       0.03808379      -0.09187789      -2.19580872 
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H      -0.01843009      -0.81412460      -2.82998662 
18
Properties=species:S:1:pos:R:3 -1639.67031984=T Molecule=T CCCN1CC1=NO pbc="F F F" 4072=T
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C       0.27916007      -0.02978873      -0.03878099 
C       0.62635963      -0.69891377       1.26764303 
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C      -0.07404359      -3.06473471       1.06075677 
C       0.09638173      -2.77370716       2.51135743 
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H       1.53867475       0.39289513      -2.70345493 
17
Properties=species:S:1:pos:R:3 -1627.91706749=T ON=C1CC2CC2C1 Molecule=T pbc="F F F" 4073=T
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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 
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16
Properties=species:S:1:pos:R:3 -1503.99461502=T 4074=T Molecule=T pbc="F F F" ON=C1CC2CN2C1
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C      -1.06923575      -0.63794356      -0.12299972 
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C      -2.79755910      -1.67312496      -0.72819814 
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15
Properties=species:S:1:pos:R:3 4075=T -1441.46204141=T Molecule=T pbc="F F F" ON=C1CC2CO2C1
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H      -1.19195308      -2.80442964       0.42128288 
17
Properties=species:S:1:pos:R:3 -1658.99635647=T 4076=T Molecule=T pbc="F F F" ON=C1CCC=CC1
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H      -2.76258639       0.34402863      -0.83731455 
14
Properties=species:S:1:pos:R:3 ON=C1COC=NC1 4077=T Molecule=T -1355.49136163=T pbc="F F F"
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17
Properties=species:S:1:pos:R:3 -1662.50601693=T ON=C1CCCC=C1 Molecule=T 4078=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 4079=T Molecule=T -1544.45768060=T pbc="F F F" ON=C1CCNC=C1
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H      -2.46424574       1.09306935       0.17348469 
15
Properties=species:S:1:pos:R:3 4080=T -1467.97619901=T Molecule=T pbc="F F F" ON=C1COCC=C1
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C      -2.41426502       0.04080860      -0.00878028 
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H      -4.50748332      -0.26500581      -0.07506422 
H      -2.45800440       1.10999385       0.15413000 
19
Properties=species:S:1:pos:R:3 4081=T -1791.96749548=T Molecule=T pbc="F F F" ON=C1CCCCC1
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C      -1.08103040      -0.60308909       0.00153149 
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C      -3.38915692      -2.04148173       1.06749556 
C      -1.98644265      -2.66232350       1.12129875 
C      -1.08885999      -2.11075073      -0.00388220 
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H      -4.00442779      -2.42377844       1.88965556 
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H      -0.06373038      -2.47980821       0.07954798 
17
Properties=species:S:1:pos:R:3 ON=C1CCCOC1 4082=T Molecule=T pbc="F F F" -1598.10472012=T
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C      -2.42545664       0.05277442      -0.03165410 
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H      -2.87768079      -0.04013280       0.97252969 
H      -2.33700703       1.11166389      -0.27042832 
17
Properties=species:S:1:pos:R:3 ON=C1CCOCC1 4083=T Molecule=T pbc="F F F" -1600.37944195=T
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C      -3.31169378      -0.61430592       1.09710681 
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C      -1.11000230      -2.11394324      -0.00198088 
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H      -0.10220079      -2.50937980       0.14879070 
15
Properties=species:S:1:pos:R:3 4084=T Molecule=T pbc="F F F" ON=C1COCOC1 -1408.41676527=T
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O      -2.06584181      -2.59636996       1.00825893 
C      -1.10061219      -2.11090349       0.08372038 
H       0.87294889       1.64628340      -0.01158800 
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H      -0.12718996      -2.51257503       0.36820586 
13
Properties=species:S:1:pos:R:3 ON=C1C=CNC1=N -1300.33014176=T Molecule=T 4085=T pbc="F F F"
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13
Properties=species:S:1:pos:R:3 -1356.15212910=T Molecule=T pbc="F F F" 4086=T ON=C1C=CCC1=O
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C      -3.37948203      -1.04266671       0.02480156 
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C      -1.24415654      -2.11513258       0.00567501 
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13
Properties=species:S:1:pos:R:3 ON=C1CC=CC1=O -1354.19555458=T Molecule=T pbc="F F F" 4087=T
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12
Properties=species:S:1:pos:R:3 4089=T Molecule=T -1250.32955976=T pbc="F F F" ON=C1C=CNC1=O
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14
Properties=species:S:1:pos:R:3 -1359.65112190=T ON=C1CCOC1=N 4090=T Molecule=T pbc="F F F"
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15
Properties=species:S:1:pos:R:3 ON=C1CCCC1=O 4091=T -1483.17071329=T Molecule=T pbc="F F F"
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14
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13
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14
Properties=species:S:1:pos:R:3 ON=C1CNCC1=O -1354.33172413=T Molecule=T pbc="F F F" 4095=T
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13
Properties=species:S:1:pos:R:3 -1288.04036881=T 4097=T Molecule=T pbc="F F F" ON=C1COCC1=O
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17
Properties=species:S:1:pos:R:3 CC1=CCCC1=NO 4099=T Molecule=T pbc="F F F" -1661.72037507=T
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16
Properties=species:S:1:pos:R:3 4100=T CC1=CNCC1=NO Molecule=T pbc="F F F" -1543.74733988=T
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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
Properties=species:S:1:pos:R:3 4101=T -1433.24668744=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1656.81764359=T CC1C=CCC1=NO 4102=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 ON=C1CC=CC1O 4103=T Molecule=T -1468.01886965=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=CC1=NO Molecule=T 4104=T pbc="F F F" -1659.89432252=T
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
Properties=species:S:1:pos:R:3 4105=T Molecule=T -1541.37409907=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1472.80613939=T ON=C1C=CCC1O Molecule=T pbc="F F F" 4106=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1=NO -1790.32906826=T Molecule=T pbc="F F F" 4107=T
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
Properties=species:S:1:pos:R:3 -1597.92023234=T 4108=T CC1COCC1=NO pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 4109=T -1599.78079792=T Molecule=T CC1OCCC1=NO pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1603.50192907=T ON=C1CCCC1O Molecule=T pbc="F F F" 4110=T
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
Properties=species:S:1:pos:R:3 -1409.55192990=T Molecule=T pbc="F F F" ON=C1COCC1O 4111=T
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
Properties=species:S:1:pos:R:3 CC1COCC1=NO 4112=T Molecule=T pbc="F F F" -1584.65279964=T
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
Properties=species:S:1:pos:R:3 -1771.08649039=T Molecule=T 4113=T pbc="F F F" CC1CC=NOC1C=T
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
Properties=species:S:1:pos:R:3 CC1CC=NOC1O=T 4114=T Molecule=T pbc="F F F" -1584.76888889=T
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
Properties=species:S:1:pos:R:3 -1643.12915203=T 4115=T Molecule=T CC1NCCC1=NO pbc="F F F"
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
Properties=species:S:1:pos:R:3 4116=T -1398.59373204=T Molecule=T pbc="F F F" ON=C1CCOC1O
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
Properties=species:S:1:pos:R:3 CC1CCCC1=NO 4117=T -1771.96563116=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOC1=NO -1585.46291436=T Molecule=T pbc="F F F" 4118=T
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 
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H       3.65043248      -0.60443959       0.48534144 
H       2.66956820      -0.65224901       3.30220493 
18
Properties=species:S:1:pos:R:3 -1647.73758158=T Molecule=T CC1NCCC1=NO pbc="F F F" 4119=T
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C       0.24391978      -0.15529022      -0.96226876 
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H       4.12014531       0.02694715       0.31959584 
H      -1.60201476       0.28102953       2.41005394 
17
Properties=species:S:1:pos:R:3 CC1OCCC1=NO -1585.08640868=T 4120=T Molecule=T pbc="F F F"
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C       0.24456307      -0.11063582      -0.92312870 
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C       3.11470099       0.36231079       0.63354296 
C       0.59636286      -0.30267413       0.53548151 
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H       4.03752740       0.20289919       0.06762832 
H      -1.62531106       0.04919635       2.45945088 
15
Properties=species:S:1:pos:R:3 ON=C1COCC1O 4121=T Molecule=T -1396.57252404=T pbc="F F F"
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C      -1.09020362      -0.65384481       0.09766977 
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C      -2.85169505      -1.69089524      -0.44972207 
C      -1.42600712      -2.13401731      -0.01119644 
O      -0.74007363      -2.90925100      -0.95969687 
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H      -1.43204864      -2.61638178       0.97871859 
H       0.20244882      -2.83801765      -0.77357152 
17
Properties=species:S:1:pos:R:3 4122=T -1630.05561976=T CC12CC1CC2=NO pbc="F F F" Molecule=T
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 
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H       0.84648491      -2.84036010      -0.25440368 
H       1.50594217      -1.17286628      -3.92019087 
16
Properties=species:S:1:pos:R:3 4123=T -1503.74047368=T Molecule=T CC12CN1CC2=NO pbc="F F F"
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C      -0.04143704       0.04005809      -0.07383648 
C      -0.85851784      -0.82143404       0.82626312 
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C       1.01333308      -1.82093842      -0.20384454 
C       0.47802744      -0.79869769      -1.18490796 
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H       1.36568877      -1.22087538      -3.97627472 
16
Properties=species:S:1:pos:R:3 -1502.72014329=T CC12NC1CC2=NO Molecule=T pbc="F F F" 4124=T
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C       0.10981128       0.06846639      -0.02012897 
N      -0.79703907      -0.85374414       0.74773524 
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C       1.20160810      -1.82950180      -0.16967617 
C       0.65367383      -0.77383549      -1.13219933 
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H       1.46547680      -1.19569020      -3.94824172 
15
Properties=species:S:1:pos:R:3 CC12OC1CC2=NO -1441.18217219=T Molecule=T pbc="F F F" 4125=T
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C       0.14372126       0.07822336      -0.02343765 
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C       1.19795307      -1.83949204      -0.17866854 
C       0.68365518      -0.76747518      -1.14482642 
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H       2.28850167      -1.92136420      -0.20809979 
H       0.74873685      -2.83243379      -0.24549069 
H       1.43862019      -1.21285704      -3.97375678 
15
Properties=species:S:1:pos:R:3 ON=C1CC2CC12O -1440.70526499=T Molecule=T 4126=T pbc="F F F"
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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 
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H      -2.22899897      -2.11458246      -2.02189652 
H       0.05716540      -3.31424914       0.41842977 
19
Properties=species:S:1:pos:R:3 -1770.53553708=T 4127=T CC=NOC1CCC1=T Molecule=T pbc="F F F"
C       0.10548309       1.48367749       0.00782655 
C       0.00934310      -0.01776987       0.09308047 
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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 
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H       0.41105113      -2.73964825      -0.22379226 
H      -1.01102288      -2.84039496      -1.27986363 
17
Properties=species:S:1:pos:R:3 -1581.75935348=T 4128=T Molecule=T pbc="F F F" CC=NOC1CCO1=T
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C      -0.04108935      -0.05825166       0.06261760 
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C       0.17068385      -0.81533551      -1.22386292 
C      -0.00021507      -2.34716517      -1.22786080 
C      -1.18912953      -2.07043592      -2.16912491 
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17
Properties=species:S:1:pos:R:3 4129=T Molecule=T -1579.02780476=T pbc="F F F" CC=NOC1COC1=T
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C       0.02292148      -0.03592172       0.08725607 
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O       0.07810619       0.12915057       2.29936544 
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O       1.06908051      -2.36803778      -2.09957767 
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H       0.19108624      -2.77571143      -0.21591954 
H      -0.93271158      -2.83827034      -1.60744394 
17
Properties=species:S:1:pos:R:3 4130=T -1584.97533950=T Molecule=T pbc="F F F" CC=NOC1CC1O=T
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C       0.10773029      -0.01961892       0.04940469 
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C       0.24267891      -0.73101617      -1.24338888 
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C      -0.11399560      -2.22285985      -1.34524940 
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H      -0.62740622      -2.52494325      -2.25304549 
H      -0.30127781      -2.43775716       0.54006652 
19
Properties=species:S:1:pos:R:3 4131=T Molecule=T pbc="F F F" CC1CC1CC=NO -1768.35180412=T
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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 
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H       2.22364773      -1.56085071       2.97117986 
H       1.86433222       3.05031435       3.29053263 
18
Properties=species:S:1:pos:R:3 CC1NC1CC=NO 4132=T Molecule=T pbc="F F F" -1646.72289876=T
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C       0.05615477       0.10194295      -0.01745755 
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C       1.11801540       0.38611533       2.40836654 
C       2.59846669       0.34711170       2.15508015 
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H       3.11997205       0.07234963       3.07555915 
H       0.99090468       1.71844179       5.06853018 
17
Properties=species:S:1:pos:R:3 CC1OC1CC=NO 4133=T Molecule=T pbc="F F F" -1583.96253922=T
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C      -0.04200288       0.10398916       0.06782250 
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C       2.55046925       0.26926080       2.14628265 
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H       1.11943694       1.82678979       5.06280878 
18
Properties=species:S:1:pos:R:3 4134=T Molecule=T CN1CC1CC=NO pbc="F F F" -1639.23671080=T
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N      -0.03928044       0.04699127       0.02048961 
C       1.30730147      -0.45794071      -0.20636419 
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C       1.28030776       0.48064449       2.23032954 
C       0.56033258       0.54118900       3.55199116 
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H      -0.18111681      -0.25546241       3.63473299 
H       3.45355791       2.46164850       2.68998342 
17
Properties=species:S:1:pos:R:3 CC1C2CC1C2=NO Molecule=T 4135=T pbc="F F F" -1606.72732774=T
C      -0.16246461       1.52875761       0.00118516 
C       0.04347714       0.02049619       0.01851662 
C       1.23196126      -0.65502718      -0.77526990 
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H       0.95492579      -4.60427018      -0.88644111 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1478.79697229=T 4136=T CC1C2NC1C2=NO
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C      -0.00776663       0.03739456       0.01095283 
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C       0.76513042      -0.69846861       1.15904396 
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H       1.14611191      -4.65257773      -0.77258552 
15
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1C2OC1C2=NO -1410.02005196=T 4137=T
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16
Properties=species:S:1:pos:R:3 4138=T Molecule=T pbc="F F F" -1474.41946623=T CN1C2CC1C2=NO
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H      -2.03865413       1.52097027       4.11165872 
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Properties=species:S:1:pos:R:3 -1424.82927543=T 4139=T Molecule=T pbc="F F F" ON=C1C2CC1C2O
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C      -2.62843920      -1.54622417       1.08160812 
O      -2.23897935      -1.28022564       2.38760093 
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H      -1.40625631      -0.79068820       2.36923481 
14
Properties=species:S:1:pos:R:3 ON=C1C2NC1C2O pbc="F F F" Molecule=T 4140=T -1292.25974248=T
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C      -1.09905820      -0.62038266      -0.01756790 
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O      -2.21046623      -1.25164520       2.41375416 
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H      -1.37864759      -0.76073665       2.38380815 
13
Properties=species:S:1:pos:R:3 4141=T -1223.04733057=T Molecule=T pbc="F F F" ON=C1C2OC1C2O
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H      -2.79292847      -1.00045831       2.99657075 
17
Properties=species:S:1:pos:R:3 ON=C1CC2CC2C1 Molecule=T pbc="F F F" -1648.71837888=T 4142=T
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C      -1.08307706      -0.62612253      -0.07463875 
C      -2.45825768       0.00075070      -0.19415787 
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16
Properties=species:S:1:pos:R:3 -1524.86495245=T ON=C1CC2NC2C1 Molecule=T pbc="F F F" 4143=T
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H      -0.48680003      -2.36614279       1.34509693 
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Properties=species:S:1:pos:R:3 4144=T -1463.03456194=T Molecule=T pbc="F F F" ON=C1CC2OC2C1
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H      -1.08721901      -2.60449856       0.78331491 
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Properties=species:S:1:pos:R:3 4145=T -1640.68249262=T Molecule=T pbc="F F F" ON=C1CC2CC1C2
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C      -3.26799355      -1.52403296      -0.00019628 
C      -2.44825676      -2.34195595       1.04145143 
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C      -2.46055074      -2.29713812      -1.08479932 
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H      -4.35738993      -1.51239210       0.00635199 
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H      -2.80025508      -3.32758772      -1.20999340 
H      -2.30962717      -1.82334208      -2.05867463 
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Properties=species:S:1:pos:R:3 ON=C1CC2CC1O2 4146=T Molecule=T pbc="F F F" -1448.66271257=T
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C      -1.34232984      -2.17573785      -0.00805055 
O      -2.41976122      -2.26646225      -1.00346629 
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H      -0.49521560      -2.83724233      -0.17200665 
16
Properties=species:S:1:pos:R:3 -1506.06100370=T 4147=T Molecule=T pbc="F F F" ON=C1CN2CC1C2
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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 
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H      -2.37508699      -1.73287330      -2.01839514 
15
Properties=species:S:1:pos:R:3 ON=C1CCC1C#C -1485.62427531=T Molecule=T 4148=T pbc="F F F"
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C      -1.09355533      -0.61975429       0.00695275 
C      -2.54114236      -0.21832828      -0.17632343 
C      -2.85699706      -1.71258687      -0.49017356 
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C       0.01026792      -3.70068156      -1.61670371 
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H       0.57742194      -4.33093538      -2.25575990 
14
Properties=species:S:1:pos:R:3 4149=T -1403.01077119=T Molecule=T pbc="F F F" ON=C1CCC1C#N
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13
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13
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14
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13
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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
Properties=species:S:1:pos:R:3 CCC1CCC1=NO -1770.59389546=T Molecule=T 4157=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1644.39170109=T 4158=T CCC1NCC1=NO Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OCC1=NO 4159=T Molecule=T pbc="F F F" -1580.39891295=T
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
Properties=species:S:1:pos:R:3 COC1CCC1=NO -1576.81395135=T Molecule=T pbc="F F F" 4160=T
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
Properties=species:S:1:pos:R:3 OCC1CCC1=NO -1584.02968273=T Molecule=T pbc="F F F" 4161=T
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
Properties=species:S:1:pos:R:3 -1456.59192222=T Molecule=T 4162=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OCC1OCC1=NO 4163=T -1391.80156955=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 ON=CC#CC1CC1 4164=T Molecule=T -1484.98107811=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 ON=CC#CC1CN1 4165=T Molecule=T pbc="F F F" -1360.46562919=T
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
Properties=species:S:1:pos:R:3 4166=T -1768.02361667=T CCC=NOC1CC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 4167=T CCC=NOC1CN1=T -1644.47892490=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=NOC1CO1=T -1579.50533946=T Molecule=T pbc="F F F" 4168=T
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
Properties=species:S:1:pos:R:3 OCC=NOC1CC1=T Molecule=T pbc="F F F" 4169=T -1579.45011863=T
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
Properties=species:S:1:pos:R:3 4170=T Molecule=T pbc="F F F" -1630.01608666=T 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
Properties=species:S:1:pos:R:3 -1506.19968329=T ON=C1CCC11CN1 Molecule=T 4171=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 ON=C1CCC11CO1 Molecule=T pbc="F F F" 4172=T -1441.20162498=T
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 
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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
Properties=species:S:1:pos:R:3 -1502.23633349=T ON=C1CNC11CC1 Molecule=T pbc="F F F" 4173=T
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
Properties=species:S:1:pos:R:3 4174=T ON=C1COC11CC1 -1437.71267234=T Molecule=T pbc="F F F"
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 
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Properties=species:S:1:pos:R:3 4175=T pbc="F F F" Molecule=T -1627.25441749=T CC1C2CC2C1=NO
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Properties=species:S:1:pos:R:3 4176=T -1499.19856015=T Molecule=T pbc="F F F" CC1C2NC2C1=NO
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15
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16
Properties=species:S:1:pos:R:3 4178=T Molecule=T -1500.25905115=T pbc="F F F" CC1N2CC2C1=NO
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15
Properties=species:S:1:pos:R:3 -1441.32461684=T Molecule=T 4179=T pbc="F F F" ON=C1C2CC2C1O
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14
Properties=species:S:1:pos:R:3 4180=T Molecule=T pbc="F F F" ON=C1C2NC2C1O -1312.51386561=T
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13
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16
Properties=species:S:1:pos:R:3 -1498.10104609=T 4185=T Molecule=T pbc="F F F" ON=C1CN2CCC12
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17
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16
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15
Properties=species:S:1:pos:R:3 4188=T -1440.49755936=T Molecule=T pbc="F F F" ON=C1CC2COC12
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14
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13
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14
Properties=species:S:1:pos:R:3 4192=T -1391.15523479=T Molecule=T pbc="F F F" ON=C1C=CN2CC12
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17
Properties=species:S:1:pos:R:3 ON=C1CCC2CC12 pbc="F F F" Molecule=T 4193=T -1649.33647570=T
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16
Properties=species:S:1:pos:R:3 ON=C1CCC2NC12 4194=T Molecule=T pbc="F F F" -1524.50476201=T
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14
Properties=species:S:1:pos:R:3 -1360.93626129=T Molecule=T pbc="F F F" 4198=T ON=C1C2NC1C=C2
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C      -2.99537543      -1.00506910       1.30527427 
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13
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H      -3.68098155      -0.60484908       2.05573107 
17
Properties=species:S:1:pos:R:3 -1635.88267269=T 4200=T Molecule=T pbc="F F F" ON=C1C2CC1CC2
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15
Properties=species:S:1:pos:R:3 ON=C1C2CC1OC2 4201=T Molecule=T pbc="F F F" -1440.75923081=T
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16
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C      -1.05094178      -0.61354963      -0.10976703 
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H      -2.20453789      -1.30572362       1.76460979 
15
Properties=species:S:1:pos:R:3 4203=T Molecule=T pbc="F F F" ON=C1C2CCC1O2 -1443.34331480=T
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H      -0.92411310      -2.86105337       0.42185111 
14
Properties=species:S:1:pos:R:3 -1352.52951694=T Molecule=T pbc="F F F" 4204=T ON=C1C2C3C1CN23
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15
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13
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10
Properties=species:S:1:pos:R:3 FC1=NC=NC=C1 4216=T Molecule=T pbc="F F F" -1104.89169012=T
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C      -0.01316352       1.37478357       0.01057414 
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H       2.14685771       1.53918859      -0.01751960 
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Properties=species:S:1:pos:R:3 FC1=NC=NC=N1 4217=T Molecule=T pbc="F F F" -989.49897387=T
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C      -0.01684905       1.39276919       0.01072129 
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C       1.07449715       3.32231152       0.00656613 
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H      -2.11217147       3.81644440       0.05171549 
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9
Properties=species:S:1:pos:R:3 -957.88316429=T Molecule=T 4218=T pbc="F F F" FC1=CN=CN=N1
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C      -0.02270666       1.37940180       0.01042822 
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C      -0.04664028       3.94701583       0.02408803 
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N       1.13537197       1.99363770      -0.00181440 
H      -2.19308137       1.51009034       0.04042967 
H      -0.01013261       5.03143071       0.02916419 
9
Properties=species:S:1:pos:R:3 4219=T Molecule=T pbc="F F F" FC1=CN=NC=N1 -960.93348782=T
F       0.00592061       0.04420677       0.00311026 
C      -0.00110185       1.36251728       0.01054688 
C      -1.22117027       2.04806149       0.03039487 
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C       1.04221054       3.32023018       0.00665984 
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H      -2.17365412       1.52970930       0.04024986 
H       1.96852685       3.88645084      -0.00233666 
8
Properties=species:S:1:pos:R:3 -803.80825433=T 4220=T Molecule=T pbc="F F F" FC1=CN=NN=N1
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C      -0.02525812       1.35800128       0.01072152 
C      -1.23834318       2.04265874       0.03055777 
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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 
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Properties=species:S:1:pos:R:3 FC1=NC=CN=N1 -961.03828190=T Molecule=T 4221=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 FC1=NC=NN=N1 -826.43687329=T Molecule=T pbc="F F F" 4222=T
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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
Properties=species:S:1:pos:R:3 CC#CCFFF=T Molecule=T pbc="F F F" -1020.87068226=T 4223=T
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
Properties=species:S:1:pos:R:3 4224=T pbc="F F F" Molecule=T FCFFCC#C=T -1020.46593865=T
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
Properties=species:S:1:pos:R:3 -935.88832989=T 4225=T Molecule=T pbc="F F F" FCFFCC#N=T
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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
Properties=species:S:1:pos:R:3 -995.09573082=T 4226=T Molecule=T FCFFCC=O pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1116.76605181=T 4227=T Molecule=T OCCCFFF=T pbc="F F F"
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C       0.04279881       0.04938513       0.00212845 
C      -1.37441917      -0.51483837       0.01232714 
C      -1.40230038      -2.02616179       0.00434496 
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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
Properties=species:S:1:pos:R:3 4228=T Molecule=T -1306.99868488=T pbc="F F F" CCCCFFF=T
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 
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F      -0.80618260      -2.54925619      -1.08525453 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" CNCCFFF=T Molecule=T 4229=T -1176.82749312=T
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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
Properties=species:S:1:pos:R:3 -1108.50426214=T Molecule=T COCCFFF=T pbc="F F F" 4230=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -996.36329995=T 4231=T CC=OCFFF=T
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C       0.20928096       0.02515756       0.06135176 
O       0.61414643      -0.56395123       1.02574097 
C       0.09751840      -0.71779997      -1.30084193 
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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
Properties=species:S:1:pos:R:3 CCCCFFF=T 4233=T Molecule=T pbc="F F F" -1308.12067181=T
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C      -0.03783953       0.02355754      -0.00427588 
C      -1.46138992      -0.54446684       0.03506750 
C       0.70310763      -0.48703626      -1.23197082 
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F       0.11821163      -0.08658387      -2.37443234 
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H      -0.55680261       1.97124784      -0.82624623 
H      -0.50632578       1.91478102       0.94257216 
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H      -1.45493070      -1.63692030       0.02049792 
H      -1.96993235      -0.21633081       0.94554843 
13
Properties=species:S:1:pos:R:3 CCNCFFF=T 4234=T Molecule=T pbc="F F F" -1183.65228611=T
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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 
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F       0.02804351      -0.15921309      -2.36217492 
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H      -1.85371672      -0.33167299       0.86559767 
H      -1.92907424      -0.16412363      -0.75411806 
12
Properties=species:S:1:pos:R:3 4235=T Molecule=T -1119.69589352=T pbc="F F F" CCOCFFF=T
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C       0.02810120       0.03818237       0.04592614 
O       0.71702194      -0.47476033       1.16627650 
C      -1.39565811      -0.52518451       0.02909641 
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H       1.05433971       1.92701178       0.03090048 
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H      -0.52329892       1.97816270       0.84607709 
H       0.53639058      -0.37242824      -0.83244246 
H       0.26182752      -0.16240181       1.95724389 
12
Properties=species:S:1:pos:R:3 4236=T -1164.10599366=T Molecule=T pbc="F F F" FCFFC1CC1=T
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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
Properties=species:S:1:pos:R:3 4237=T -1037.22671657=T FCFFC1CN1=T Molecule=T pbc="F F F"
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C      -0.07296482       1.40158623       0.02505269 
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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
Properties=species:S:1:pos:R:3 -971.19577768=T Molecule=T FCFFC1CO1=T pbc="F F F" 4238=T
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C      -0.06061032       1.41387065       0.00982569 
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C      -0.84685412       1.95351844       1.18242637 
C      -2.11691248       1.33836066       1.57662266 
O      -0.91327798       1.10606738       2.31445013 
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H      -2.86345685       1.95076958       2.07752681 
H      -2.49162820       0.48309610       1.02061104 
12
Properties=species:S:1:pos:R:3 N=C1NC=OC=CO1 -1290.44624011=T Molecule=T pbc="F F F" 4241=T
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C      -0.00496292       0.09816573      -0.04051359 
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C      -1.19572495      -2.02178260      -0.59048067 
O      -2.25404064      -2.60749267      -0.65410594 
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C       1.20283964      -1.80275454      -0.80921860 
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H       0.18167363      -3.59406870      -1.27207406 
H       2.21402682      -2.11900796      -1.03522124 
11
Properties=species:S:1:pos:R:3 4242=T Molecule=T -1177.82899824=T pbc="F F F" N=C1NC=ON=CO1
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C      -0.00886345       0.10326442      -0.04483003 
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C      -1.14095682      -2.04756464      -0.52471720 
O      -2.16877055      -2.66702381      -0.58262041 
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C       1.13581314      -1.84919661      -0.72932788 
O       1.17744060      -0.54475347      -0.36438367 
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H       2.13864420      -2.20752054      -0.94576180 
13
Properties=species:S:1:pos:R:3 -1365.60242170=T Molecule=T 4243=T pbc="F F F" N=C1NC=ONC=C1
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C      -0.04393718       0.06620886       0.00353158 
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C       1.25668010      -2.08284307      -0.01539364 
O       2.31943245      -2.66493027      -0.02458825 
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C      -1.17837794      -2.08001423      -0.00138190 
C      -1.25552237      -0.74006199       0.00618844 
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H      -2.05188237      -2.72025333       0.00022858 
H      -2.20292336      -0.22277089       0.01437733 
12
Properties=species:S:1:pos:R:3 4244=T Molecule=T -1254.72149853=T pbc="F F F" N=C1NC=ONC=N1
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C       0.03011122       0.05378164       0.00104977 
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C      -1.21196889      -2.09450183      -0.00360132 
O      -2.22752276      -2.74831304      -0.00144311 
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C       1.20475907      -1.92146939      -0.01556763 
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H       2.13251664      -2.49043846      -0.02350386 
12
Properties=species:S:1:pos:R:3 -1292.20389413=T Molecule=T 4245=T pbc="F F F" N=C1NC=OOC=C1
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C      -0.04297379       0.07217308       0.01349045 
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C       1.23475927      -2.06793157       0.23346567 
O       2.26902259      -2.66823657       0.28382016 
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11
Properties=species:S:1:pos:R:3 4246=T Molecule=T pbc="F F F" -1182.38973706=T N=C1NC=OOC=N1
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13
Properties=species:S:1:pos:R:3 4247=T N=C1NC=CC=ON1 Molecule=T pbc="F F F" -1361.99926233=T
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12
Properties=species:S:1:pos:R:3 -1292.75547496=T Molecule=T pbc="F F F" 4248=T N=C1NC=CC=OO1
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12
Properties=species:S:1:pos:R:3 -1248.54492283=T N=C1NC=NC=ON1 Molecule=T pbc="F F F" 4249=T
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H      -1.99182565      -0.27185163       0.01649118 
11
Properties=species:S:1:pos:R:3 4250=T -1178.96165283=T Molecule=T pbc="F F F" N=C1NC=NC=OO1
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H      -2.06393053      -2.44824567      -0.75598286 
12
Properties=species:S:1:pos:R:3 4251=T -1294.55705464=T Molecule=T pbc="F F F" N=C1OC=ONC=C1
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H      -2.20292272      -0.29579635       0.21253664 
11
Properties=species:S:1:pos:R:3 4252=T Molecule=T pbc="F F F" -1179.35008119=T N=C1OC=ONC=N1
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C      -0.07485420       0.08322376      -0.04800152 
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11
Properties=species:S:1:pos:R:3 4253=T N=C1OC=OOC=C1 Molecule=T pbc="F F F" -1220.22040041=T
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C      -0.09891147       0.07929953      -0.01781812 
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10
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 4254=T -1105.98418411=T N=C1OC=OOC=N1
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H      -1.94037165      -2.63578400      -0.10824078 
11
Properties=species:S:1:pos:R:3 -1215.67472182=T Molecule=T 4255=T pbc="F F F" N=C1OC=CC=OO1
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C      -1.18216858      -1.85589520       0.92155373 
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H       2.23512859      -2.12127464       0.98161187 
H       0.16241061      -3.45594390       1.56206302 
10
Properties=species:S:1:pos:R:3 -1102.26556300=T N=C1OC=NC=OO1 Molecule=T pbc="F F F" 4256=T
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H       2.15240219      -2.21852399       0.88561288 
11
Properties=species:S:1:pos:R:3 -1242.25978799=T pbc="F F F" Molecule=T O=C1NC=OC=CO1 4257=T
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C      -0.01165204       1.13131569       0.00861727 
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C      -1.27807962       3.29308680       0.03722913 
O      -2.36526858       3.82153277       0.05580496 
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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
Properties=species:S:1:pos:R:3 4258=T pbc="F F F" Molecule=T O=C1NC=CC=ON1 -1316.71692403=T
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 
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H      -2.22393398       3.67794680       0.05253677 
H      -0.13359549       5.05854332       0.03164228 
H       1.98613847       1.41629279      -0.01591358 
15
Properties=species:S:1:pos:R:3 4259=T CC1=CC=NN=CN1 -1524.83545950=T Molecule=T pbc="F F F"
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 
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N       0.17208497      -2.78767083       0.14544024 
C       1.18822722      -2.01861087       0.27385376 
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H       2.17597353      -2.44682741       0.44087291 
H       2.01133442      -0.12651906       0.33227562 
14
Properties=species:S:1:pos:R:3 4260=T -1454.47219523=T CC1=CC=NN=CO1 pbc="F F F" Molecule=T
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C      -0.07230941       0.00879349       0.04066020 
C      -1.16061727      -0.73515487      -0.19209038 
C      -1.10361728      -2.19011518      -0.10860105 
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N       0.16315821      -2.73924532       0.23016549 
C       1.13176993      -1.94754880       0.43185658 
O       1.12694547      -0.59145518       0.36533540 
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H      -1.87024861      -3.89810892      -0.21669526 
H       2.12412255      -2.30550783       0.69261518 
15
Properties=species:S:1:pos:R:3 -1585.55892331=T 4261=T CC1=CC=OC=CN1 pbc="F F F" Molecule=T
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 
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H      -0.89385837       1.86797625       0.63231932 
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H       0.12668622      -2.45303272       2.20656430 
H       0.07735017      -0.13133823       2.02284680 
14
Properties=species:S:1:pos:R:3 CC1=CC=OC=CO1 4262=T Molecule=T pbc="F F F" -1512.41579209=T
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 
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C       1.21956467      -1.94170026       0.17604445 
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14
Properties=species:S:1:pos:R:3 CC1=CC=ON=CN1 -1471.29258655=T 4263=T Molecule=T pbc="F F F"
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C       0.00108382       0.03309292      -0.03911528 
C      -0.02746081      -0.68262636      -1.18348538 
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13
Properties=species:S:1:pos:R:3 CC1=CC=ON=CO1 -1399.58519700=T pbc="F F F" 4264=T Molecule=T
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14
Properties=species:S:1:pos:R:3 -1455.32874566=T CC1=NC=NC=CO1 4265=T pbc="F F F" Molecule=T
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14
Properties=species:S:1:pos:R:3 4268=T CC1=NC=OC=CN1 -1472.23761581=T Molecule=T pbc="F F F"
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H       0.08037551      -0.12515163       2.02866317 
13
Properties=species:S:1:pos:R:3 4269=T -1400.34950353=T CC1=NC=OC=CO1 pbc="F F F" Molecule=T
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12
Properties=species:S:1:pos:R:3 CC1=NC=ON=CO1 4270=T Molecule=T pbc="F F F" -1286.27769471=T
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H       0.25611884      -2.38963518       2.11913618 
13
Properties=species:S:1:pos:R:3 NC1=CC=NN=CO1 4271=T Molecule=T -1337.43854172=T pbc="F F F"
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C      -0.06235257       0.00548459       0.06595256 
C      -1.20627100      -0.70422022       0.03104970 
C      -1.16462197      -2.15369367      -0.00769285 
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C       1.14636153      -1.97770724      -0.00326299 
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H      -1.95115356      -3.85449116      -0.06208140 
H       2.16521354      -2.35359711      -0.01917657 
14
Properties=species:S:1:pos:R:3 4272=T -1466.99853925=T Molecule=T pbc="F F F" NC1=CC=OC=CN1
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C      -0.00925312       0.01676500       0.03707565 
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H       2.25228966      -2.43510599      -0.01855510 
H       2.03419571      -0.11469089       0.20033065 
13
Properties=species:S:1:pos:R:3 4273=T -1396.09749937=T Molecule=T pbc="F F F" NC1=CC=OC=CO1
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H       0.25488534      -3.80569265      -0.06335688 
H       2.26000761      -2.28074399      -0.01422408 
13
Properties=species:S:1:pos:R:3 NC1=CC=ON=CN1 -1353.18087177=T Molecule=T pbc="F F F" 4274=T
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C      -0.01709789       0.02832922       0.03996958 
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C      -1.14493674      -2.15184292      -0.02410502 
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C       1.18323428      -2.02622095      -0.02166475 
N       1.18361258      -0.65179536       0.01270320 
H       0.77571687       1.83349288      -0.45331523 
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H       2.17886388      -2.46933621      -0.02922255 
H       2.04519922      -0.15314058       0.17042040 
12
Properties=species:S:1:pos:R:3 NC1=CC=ON=CO1 pbc="F F F" Molecule=T -1283.93645688=T 4275=T
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 
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C       1.16315505      -1.96382249      -0.01145247 
O       1.16556743      -0.59362785       0.03681396 
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H      -0.72778978       1.92091003      -0.05367261 
H      -2.15830100      -0.20781782       0.03585365 
H       2.18853917      -2.32297348      -0.02481056 
13
Properties=species:S:1:pos:R:3 NC1=NC=OC=CN1 4279=T Molecule=T -1358.59753350=T pbc="F F F"
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C      -0.01396884      -0.00847199       0.03424034 
N      -1.15066051      -0.61981431       0.02041114 
C      -1.19605249      -2.02624855       0.01023390 
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C       1.24755953      -2.02114656      -0.02387689 
N       1.20768602      -0.64048717       0.00562262 
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H      -0.87669983       1.78032794       0.00061451 
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H       2.23803548      -2.45957541      -0.04206734 
H       2.05261598      -0.11337871       0.15244567 
12
Properties=species:S:1:pos:R:3 NC1=NC=OC=CO1 4280=T Molecule=T -1289.09834977=T pbc="F F F"
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C      -0.03847541      -0.01335858       0.04262760 
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C      -1.18901705      -2.02871424      -0.00575607 
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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
Properties=species:S:1:pos:R:3 NC1=NC=ON=CN1 -1243.94088585=T 4281=T Molecule=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 4282=T NC1=NC=ON=CO1 Molecule=T -1175.92011443=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 OC1=CC=NC=CO1 4283=T Molecule=T pbc="F F F" -1382.62926364=T
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 
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H      -2.11328689      -3.81362082      -0.00855940 
H       0.27957614      -3.80194718      -0.02176276 
H       2.26755321      -2.29503835      -0.02448390 
13
Properties=species:S:1:pos:R:3 OC1=CC=NN=CN1 -1337.18942046=T Molecule=T pbc="F F F" 4284=T
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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 
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H       2.16418967      -2.52287595      -0.05848166 
H       2.05593644      -0.20209533       0.25022241 
12
Properties=species:S:1:pos:R:3 OC1=CC=NN=CO1 -1270.93822574=T Molecule=T pbc="F F F" 4285=T
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 
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H      -1.96031528      -3.83983330      -0.00881209 
H       2.17070075      -2.36472961      -0.02324895 
13
Properties=species:S:1:pos:R:3 OC1=CC=OC=CN1 4286=T Molecule=T pbc="F F F" -1403.20467162=T
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 
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H      -2.18145272      -2.46592102       0.00154530 
H      -1.99930170      -0.11085851       0.01353693 
12
Properties=species:S:1:pos:R:3 OC1=CC=OC=CO1 -1329.84504963=T Molecule=T 4287=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1288.86554376=T OC1=CC=ON=CN1 4288=T Molecule=T pbc="F F F"
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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 
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C      -1.12061289      -2.04088844      -0.00186802 
N      -1.14143329      -0.66676458       0.00566791 
H       0.72681967       1.78473879       0.00850611 
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H      -2.10764947      -2.50108178       0.00117222 
H      -2.00648632      -0.14923643       0.01331833 
11
Properties=species:S:1:pos:R:3 OC1=CC=ON=CO1 -1216.98119654=T 4289=T Molecule=T pbc="F F F"
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 
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H      -2.13635012      -0.16915472       0.01179558 
H       2.19615180      -2.33400858      -0.02427324 
12
Properties=species:S:1:pos:R:3 OC1=NC=OC=CN1 4294=T Molecule=T pbc="F F F" -1297.17125909=T
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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 
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H      -2.16753514      -2.49857261       0.00238606 
H      -2.02500275      -0.11419059       0.01403643 
11
Properties=species:S:1:pos:R:3 4295=T OC1=NC=OC=CO1 Molecule=T pbc="F F F" -1223.11635661=T
O      -0.11367913       1.29300027       0.01005201 
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C       1.26326723      -1.99764904      -0.01447366 
O       2.32361350      -2.57952677      -0.02338775 
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O      -1.16992824      -0.60785191       0.00626748 
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H      -2.18020467      -2.36165272       0.00290688 
10
Properties=species:S:1:pos:R:3 -1109.15561697=T OC1=NC=ON=CO1 4296=T Molecule=T pbc="F F F"
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C       0.04559565      -0.01830889       0.00237989 
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C       1.21349053      -2.00312109      -0.01468863 
O       2.24099377      -2.62018397      -0.02362436 
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H      -2.10249657      -2.40794522       0.00141386 
15
Properties=species:S:1:pos:R:3 CC1=CC=NOC=C1 4297=T -1569.29387787=T Molecule=T pbc="F F F"
C      -0.00432007       1.52371913      -0.00842521 
C      -0.02197834       0.02181633       0.00249375 
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H       2.16977351      -0.17434252       0.22972334 
14
Properties=species:S:1:pos:R:3 CC1=CC=NOC=N1 Molecule=T 4298=T pbc="F F F" -1457.34430607=T
C       0.03367256       1.50032758      -0.00284168 
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H       2.06969226      -2.50090834       0.33389917 
15
Properties=species:S:1:pos:R:3 4299=T CC1=CC=ONC=C1 Molecule=T pbc="F F F" -1594.60447231=T
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C       0.00301039       0.01811009       0.00063314 
C      -0.02661975      -0.67287510      -1.17700984 
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H       0.08528807      -0.17309286       2.18562889 
14
Properties=species:S:1:pos:R:3 -1480.99262792=T CC1=CC=ONC=N1 4300=T Molecule=T pbc="F F F"
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C      -0.02010928       0.00258128       0.00999222 
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H      -2.13223063      -0.19264511      -0.28426568 
H       0.16213620      -3.68026272       0.04144972 
H       2.14180623      -2.44476859       0.31488547 
14
Properties=species:S:1:pos:R:3 CC1=CC=OOC=C1 4301=T -1520.35315937=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4302=T CC1=CC=OOC=N1 Molecule=T pbc="F F F" -1407.87396957=T
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
Properties=species:S:1:pos:R:3 -1451.87054098=T CC1=NC=NOC=C1 Molecule=T pbc="F F F" 4304=T
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
Properties=species:S:1:pos:R:3 CC1=NC=NOC=N1 pbc="F F F" Molecule=T -1341.32847291=T 4305=T
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
Properties=species:S:1:pos:R:3 -1478.09165165=T CC1=NC=ONC=C1 Molecule=T 4306=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1365.88793851=T CC1=NC=ONC=N1 pbc="F F F" 4307=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NC=OOC=C1 4308=T Molecule=T pbc="F F F" -1403.53474160=T
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
Properties=species:S:1:pos:R:3 CC1=NC=OOC=N1 4309=T -1292.37332169=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4310=T NC1=CC=NOC=C1 Molecule=T pbc="F F F" -1453.27678970=T
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
Properties=species:S:1:pos:R:3 -1344.27211983=T 4311=T Molecule=T pbc="F F F" NC1=CC=NOC=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
Properties=species:S:1:pos:R:3 NC1=CC=ONC=C1 4312=T Molecule=T pbc="F F F" -1478.97644000=T
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
Properties=species:S:1:pos:R:3 NC1=CC=ONC=N1 4313=T Molecule=T -1368.71047610=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CC=OOC=C1 -1405.97010585=T 4314=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1296.94535568=T NC1=CC=OOC=N1 Molecule=T 4315=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=NC=NOC=C1 pbc="F F F" Molecule=T -1342.70711122=T 4316=T
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
Properties=species:S:1:pos:R:3 -1234.69704387=T NC1=NC=NOC=N1 Molecule=T pbc="F F F" 4317=T
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
Properties=species:S:1:pos:R:3 4318=T NC1=NC=ONC=C1 -1368.74185158=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1259.41715189=T 4319=T Molecule=T pbc="F F F" NC1=NC=ONC=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
Properties=species:S:1:pos:R:3 4320=T Molecule=T -1295.94761563=T pbc="F F F" NC1=NC=OOC=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
Properties=species:S:1:pos:R:3 4321=T NC1=NC=OOC=N1 Molecule=T pbc="F F F" -1187.65516901=T
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
Properties=species:S:1:pos:R:3 O-C1=CC=NH2+NC=C1 -1466.99853925=T 4322=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CC=NNC=N1 -1349.40577480=T 4323=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CC=NOC=C1 -1385.34700715=T Molecule=T 4324=T pbc="F F F"
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 
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H       2.09026953      -2.68006755      -0.02605295 
H       2.20477168      -0.18327023      -0.01278423 
12
Properties=species:S:1:pos:R:3 OC1=CC=NOC=N1 4325=T Molecule=T pbc="F F F" -1278.60764647=T
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H       2.10102209      -2.49684862      -0.02488172 
13
Properties=species:S:1:pos:R:3 OC1=CC=ONC=C1 -1413.04339258=T Molecule=T pbc="F F F" 4326=T
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H      -2.07919490      -2.66582014       0.00003281 
H      -2.16209469      -0.15382604       0.01397658 
12
Properties=species:S:1:pos:R:3 OC1=CC=ONC=N1 -1303.65343190=T Molecule=T pbc="F F F" 4327=T
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C       1.22520797      -1.90807694      -0.01572894 
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H       0.94627187       1.58348192       0.00410076 
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H       0.16453942      -3.66980409      -0.01914570 
H       2.17267179      -2.44093060      -0.02365332 
11
Properties=species:S:1:pos:R:3 OC1=CC=OOC=N1 4328=T -1230.60944718=T Molecule=T pbc="F F F"
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O       0.12139360      -2.68309177      -0.01388632 
C       1.18971390      -1.90946910      -0.01555188 
N       1.21608634      -0.62327570      -0.00912489 
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H      -2.14853845      -0.15538807       0.01218001 
H       2.11649455      -2.47773194      -0.02343678 
12
Properties=species:S:1:pos:R:3 OC1=NC=NOC=C1 -1278.38111555=T Molecule=T pbc="F F F" 4330=T
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C       0.01885528      -0.02340739       0.00253098 
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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
Properties=species:S:1:pos:R:3 OC1=NC=NOC=N1 Molecule=T pbc="F F F" -1165.32712708=T 4331=T
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C      -0.02956923      -0.03907714       0.00057996 
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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
Properties=species:S:1:pos:R:3 OC1=NC=ONC=C1 4332=T Molecule=T pbc="F F F" -1305.01889251=T
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C      -0.00201857      -0.02124376       0.00277163 
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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
Properties=species:S:1:pos:R:3 OC1=NC=ONC=N1 -1191.97870925=T Molecule=T 4333=T pbc="F F F"
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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 
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C      -1.15884732      -1.93568647      -0.00133470 
N      -1.22606516      -0.63820390       0.00594573 
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H       0.01581678      -3.62989755      -0.01679527 
H      -2.07749784      -2.51847469       0.00061610 
11
Properties=species:S:1:pos:R:3 OC1=NC=OOC=C1 4334=T Molecule=T -1230.68725836=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 OC1=NC=OOC=N1 -1118.62347983=T 4335=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4336=T -1888.11700636=T CC1=CC=CCC=C1 pbc="F F F" Molecule=T
C      -0.01911747       1.52772628       0.00480155 
C      -0.00880955       0.01815604      -0.00887487 
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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 
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H      -0.45310271       1.91711239       0.93021461 
H       0.00951008      -0.14195692      -2.15502502 
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H      -0.38490824      -2.27537391       3.31970269 
H      -0.49538356      -3.80549632       2.43447282 
H      -0.04095655      -0.17054577       2.12868732 
17
Properties=species:S:1:pos:R:3 -1768.50742647=T 4337=T CC1=CCC=CN=C1 pbc="F F F" Molecule=T
C       0.04857758       1.52522916       0.02092885 
C       0.00249541       0.01886446       0.00127349 
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C      -0.08963791      -2.71165453       0.07280458 
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C      -0.11115164      -0.72117085       1.18102508 
H       0.97762777       1.90292207      -0.42042372 
H      -0.77896871       1.95836815      -0.55192556 
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H       1.03099379      -2.71837333      -2.98794198 
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H      -0.12904563      -3.79795913       0.13615238 
H      -0.16784351      -0.20361275       2.13734269 
17
Properties=species:S:1:pos:R:3 -1770.51357424=T CC1=CCC=NC=C1 pbc="F F F" 4338=T Molecule=T
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 
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H       0.56099431       1.92568695      -0.89785125 
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H      -0.07574435      -2.69803205       2.02261718 
H       0.05948105      -0.22609881       2.15840481 
16
Properties=species:S:1:pos:R:3 CC1=CCC=NC=N1 -1654.90687726=T Molecule=T pbc="F F F" 4339=T
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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 
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H       1.06997873      -3.55284327      -2.37508367 
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H       0.21876117      -2.30962095      -3.32193218 
H      -0.10720626      -2.49906248       2.03596010 
17
Properties=species:S:1:pos:R:3 CC1=CC=CCC=N1 Molecule=T -1771.55523996=T pbc="F F F" 4340=T
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
Properties=species:S:1:pos:R:3 -1770.18726932=T CC1=CC=CCN=C1 Molecule=T pbc="F F F" 4341=T
C      -0.01723825       1.51791925       0.01467063 
C      -0.00408820       0.00815801      -0.00334249 
C      -0.01457703      -0.69093893      -1.21394845 
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C       0.07739166      -2.79374355      -0.02018375 
C       0.08602844      -2.11005931       1.20275571 
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C       0.04157612      -0.70991822       1.19091886 
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H       0.01410728      -2.62334065      -2.15355123 
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H      -0.16972972      -2.31548494       3.21284922 
H       0.04597445      -0.17401966       2.13722422 
16
Properties=species:S:1:pos:R:3 -1704.89051650=T CC1=CC=CCO=C1 4342=T pbc="F F F" Molecule=T
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C       0.12091881      -2.12675305       1.16715505 
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15
Properties=species:S:1:pos:R:3 4343=T CC1=CC=CCO=N1 -1595.35497363=T pbc="F F F" Molecule=T
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15
Properties=species:S:1:pos:R:3 -1545.17366890=T CC1=CC=NCN=N1 4344=T Molecule=T pbc="F F F"
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15
Properties=species:S:1:pos:R:3 CC1=CC=NCO=C1 4345=T -1594.26436217=T Molecule=T pbc="F F F"
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C       0.00132298       0.02541601       0.01225582 
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14
Properties=species:S:1:pos:R:3 4346=T -1479.38683119=T Molecule=T pbc="F F F" CC1=CC=NCO=N1
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O       0.36176447      -2.52914394       2.32362750 
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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
Properties=species:S:1:pos:R:3 4347=T CC1=CN=CCC=N1 Molecule=T pbc="F F F" -1649.90374426=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CCN=C1 Molecule=T -1650.22189156=T pbc="F F F" 4348=T
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
Properties=species:S:1:pos:R:3 -1536.15761285=T CC1=CN=CCN=N1 pbc="F F F" 4349=T Molecule=T
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
Properties=species:S:1:pos:R:3 4350=T CC1=CN=CCO=C1 Molecule=T pbc="F F F" -1584.04662549=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CCO=N1 Molecule=T 4351=T pbc="F F F" -1472.46540175=T
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
Properties=species:S:1:pos:R:3 CC1=NCC=NC=C1 -1655.21749445=T Molecule=T pbc="F F F" 4352=T
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
Properties=species:S:1:pos:R:3 CC1=NC=NCC=N1 Molecule=T pbc="F F F" -1540.67066095=T 4353=T
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
Properties=species:S:1:pos:R:3 4354=T CC1=NC=CCN=N1 Molecule=T pbc="F F F" -1543.74733988=T
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
Properties=species:S:1:pos:R:3 -1588.30364973=T 4355=T CC1=NC=CCO=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1479.95347224=T 4356=T CC1=NC=CCO=N1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NC=NCN=C1 -1543.41036730=T 4357=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4358=T -1433.12369559=T CC1=NC=NCN=N1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1479.53994350=T CC1=NC=NCO=C1 Molecule=T 4359=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NC=NCO=N1 Molecule=T 4360=T pbc="F F F" -1365.77561432=T
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
Properties=species:S:1:pos:R:3 4361=T -1652.32530330=T Molecule=T pbc="F F F" NC1=CC=CCN=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
Properties=species:S:1:pos:R:3 -1531.93447413=T NC1=CCN=CN=C1 Molecule=T pbc="F F F" 4362=T
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
Properties=species:S:1:pos:R:3 NC1=CCN=NC=N1 -1431.20790918=T Molecule=T pbc="F F F" 4363=T
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
Properties=species:S:1:pos:R:3 4364=T -1478.44619450=T Molecule=T pbc="F F F" NC1=CCO=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
Properties=species:S:1:pos:R:3 4365=T NC1=CC=CCO=C1 -1586.94697426=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CC=CCO=N1 4366=T Molecule=T pbc="F F F" -1481.43753214=T
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
Properties=species:S:1:pos:R:3 NC1=CN=CCN=N1 4367=T Molecule=T -1422.22260109=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1465.75105043=T NC1=CN=CCO=C1 Molecule=T 4368=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1358.41555576=T NC1=CN=CCO=N1 4369=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 NC1=NC=NCN=N1 4370=T Molecule=T pbc="F F F" -1324.90466758=T
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
Properties=species:S:1:pos:R:3 -1368.43248941=T 4371=T Molecule=T pbc="F F F" NC1=NCO=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
Properties=species:S:1:pos:R:3 4372=T NC1=NC=CCO=C1 -1474.58450123=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=NC=CCO=N1 Molecule=T pbc="F F F" 4373=T -1369.81991285=T
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
Properties=species:S:1:pos:R:3 NC1=NC=NCO=C1 pbc="F F F" Molecule=T -1367.87526100=T 4374=T
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
Properties=species:S:1:pos:R:3 NC1=NC=NCO=N1 -1258.62962750=T Molecule=T pbc="F F F" 4375=T
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
Properties=species:S:1:pos:R:3 OC1=CC=CCO=C1 4376=T -1521.23606519=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CCO=CN=C1 pbc="F F F" Molecule=T 4377=T -1399.13903777=T
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
Properties=species:S:1:pos:R:3 OC1=CCO=NC=N1 4378=T Molecule=T -1303.66284455=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1418.01201256=T OC1=CC=CCO=N1 4379=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CN=CCO=N1 4380=T Molecule=T pbc="F F F" -1293.92954517=T
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
Properties=species:S:1:pos:R:3 OC1=NCO=NC=C1 4381=T Molecule=T pbc="F F F" -1303.22735298=T
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
Properties=species:S:1:pos:R:3 OC1=NC=NCO=N1 4382=T -1190.11751617=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4383=T CC1=CC=CC=NO1 -1571.57361977=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1595.86764887=T CC1=CC=CC=ON1 Molecule=T pbc="F F F" 4384=T
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
Properties=species:S:1:pos:R:3 CC1=CC=CC=OO1 -1522.65047153=T Molecule=T pbc="F F F" 4385=T
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
Properties=species:S:1:pos:R:3 -1453.82774301=T CC1=CC=NC=NO1 Molecule=T 4386=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4387=T -1478.05588361=T Molecule=T pbc="F F F" CC1=CC=NC=ON1
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
Properties=species:S:1:pos:R:3 CC1=CC=NC=OO1 4388=T Molecule=T pbc="F F F" -1404.50863629=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CC=NO1 4389=T Molecule=T -1446.43128890=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4390=T -1471.95649157=T CC1=CN=CC=ON1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 4391=T -1397.66690055=T CC1=CN=CC=OO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NC=CC=ON1 4393=T Molecule=T -1482.13469516=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4394=T -1409.73830021=T Molecule=T pbc="F F F" CC1=NC=CC=OO1
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
Properties=species:S:1:pos:R:3 -1366.25816910=T CC1=NC=NC=ON1 Molecule=T pbc="F F F" 4397=T
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
Properties=species:S:1:pos:R:3 4398=T -1293.36102159=T CC1=NC=NC=OO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 4399=T -1455.67011081=T Molecule=T pbc="F F F" NC1=CC=CC=NO1
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
Properties=species:S:1:pos:R:3 4400=T Molecule=T pbc="F F F" -1477.99376017=T NC1=CC=CC=ON1
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
Properties=species:S:1:pos:R:3 -1408.28310575=T Molecule=T 4401=T pbc="F F F" NC1=CC=CC=OO1
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
Properties=species:S:1:pos:R:3 NC1=CC=NC=NO1 -1341.52927594=T Molecule=T pbc="F F F" 4402=T
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
Properties=species:S:1:pos:R:3 NC1=CC=NC=ON1 Molecule=T pbc="F F F" -1362.54394055=T 4403=T
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
Properties=species:S:1:pos:R:3 4404=T NC1=CC=NC=OO1 Molecule=T -1293.49719115=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1331.88759295=T 4405=T Molecule=T pbc="F F F" NC1=CN=CC=NO1
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
Properties=species:S:1:pos:R:3 NC1=CN=CC=ON1 4406=T Molecule=T pbc="F F F" -1353.79332101=T
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
Properties=species:S:1:pos:R:3 -1282.89792871=T 4407=T Molecule=T pbc="F F F" NC1=CN=CC=OO1
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
Properties=species:S:1:pos:R:3 -1348.06666959=T 4408=T Molecule=T pbc="F F F" NC1=NC=CC=NO1
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 
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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
Properties=species:S:1:pos:R:3 -1368.85668581=T NC1=NC=CC=ON1 Molecule=T 4409=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=NC=CC=OO1 -1299.88774758=T Molecule=T pbc="F F F" 4410=T
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 
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H      -2.13805664      -2.46865663       0.00831456 
H      -0.03522992      -3.79899619      -0.00472911 
12
Properties=species:S:1:pos:R:3 NC1=NC=NC=NO1 pbc="F F F" Molecule=T -1235.64960324=T 4411=T
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
Properties=species:S:1:pos:R:3 NC1=NC=NC=ON1 -1255.27747192=T Molecule=T 4412=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 4413=T Molecule=T -1186.47921627=T pbc="F F F" NC1=NC=NC=OO1
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 
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C       1.18467647      -2.09663656      -0.01637925 
O       2.28179053      -2.55215731      -0.02485701 
O       1.13573835      -0.62017546      -0.00847358 
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H      -2.05009681      -2.51140407      -0.00142742 
13
Properties=species:S:1:pos:R:3 OC1=CC=CC=NO1 4414=T Molecule=T pbc="F F F" -1390.22463825=T
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
Properties=species:S:1:pos:R:3 OC1=CC=CC=ON1 4415=T Molecule=T -1413.02644982=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CC=CC=OO1 4416=T Molecule=T -1342.73534914=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4417=T OC1=CC=NC=NO1 -1275.15697190=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1226.81301490=T OC1=CC=NC=OO1 Molecule=T pbc="F F F" 4418=T
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
Properties=species:S:1:pos:R:3 -1338.30199475=T OC1=CN=CC=NN1 Molecule=T pbc="F F F" 4419=T
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
Properties=species:S:1:pos:R:3 -1265.54980193=T OC1=CN=CC=NO1 4420=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CN=CC=OO1 -1216.31038891=T 4421=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NC=CC=OO1 -1232.36459117=T Molecule=T pbc="F F F" 4424=T
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
Properties=species:S:1:pos:R:3 OC1=NC=NC=NN1 -1242.48506388=T Molecule=T pbc="F F F" 4425=T
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
Properties=species:S:1:pos:R:3 OC1=NC=NC=NO1 4426=T Molecule=T pbc="F F F" -1167.12682424=T
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
Properties=species:S:1:pos:R:3 CC1=CCNC=ON1 4428=T Molecule=T pbc="F F F" -1605.91909554=T
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
Properties=species:S:1:pos:R:3 4431=T -1538.12736508=T CC1=CCOC=ON1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCOC=OO1 -1469.72695043=T Molecule=T pbc="F F F" 4432=T
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
Properties=species:S:1:pos:R:3 -1482.79107006=T CC1=CNNC=ON1 Molecule=T pbc="F F F" 4433=T
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
Properties=species:S:1:pos:R:3 4434=T CC1=CNNC=OO1 -1415.06962066=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNOC=ON1 4437=T Molecule=T -1417.30920195=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CNOC=OO1 pbc="F F F" Molecule=T 4438=T -1348.53479166=T
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
Properties=species:S:1:pos:R:3 4440=T CC1=CONC=ON1 Molecule=T -1416.00460976=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=COOC=ON1 4442=T -1349.82871618=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1360.87853042=T NC1=CNNC=ON1 4443=T Molecule=T pbc="F F F"
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 
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H      -2.94801826      -0.63887133      -0.80230471 
H      -1.19482604      -2.89150121       0.13848662 
H       2.07204630      -0.49836368       0.13922036 
13
Properties=species:S:1:pos:R:3 -1295.18581913=T NC1=CNOC=ON1 Molecule=T pbc="F F F" 4446=T
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
Properties=species:S:1:pos:R:3 NC1=CNOC=OO1 -1227.09413914=T Molecule=T pbc="F F F" 4447=T
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
Properties=species:S:1:pos:R:3 4448=T NC1=CONC=ON1 Molecule=T -1292.42603249=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1228.94215452=T 4449=T Molecule=T pbc="F F F" NC1=CONC=OO1
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
Properties=species:S:1:pos:R:3 4452=T NC1=COOC=ON1 Molecule=T pbc="F F F" -1226.02360798=T
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
Properties=species:S:1:pos:R:3 4453=T NC1=COOC=OO1 Molecule=T pbc="F F F" -1158.33102401=T
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
Properties=species:S:1:pos:R:3 OC1=CONC=ON1 -1225.21914085=T Molecule=T pbc="F F F" 4454=T
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
Properties=species:S:1:pos:R:3 -1764.15753083=T CC1=CCC=CNN1 pbc="F F F" 4455=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1697.13387196=T CC1=CCC=CNO1 4456=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1699.05593346=T 4457=T CC1=CCC=CON1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCN=CNO1 4458=T Molecule=T pbc="F F F" -1591.99654295=T
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
Properties=species:S:1:pos:R:3 CC1=CCN=CON1 4459=T Molecule=T pbc="F F F" -1594.92889470=T
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
Properties=species:S:1:pos:R:3 CC1=CCN=COO1 -1526.31575434=T Molecule=T pbc="F F F" 4460=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=CNN1 -1641.24599612=T Molecule=T pbc="F F F" 4461=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=CNO1 4462=T -1574.50032394=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1576.12871101=T CC1=CNC=CON1 4463=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNN=CNO1 4464=T Molecule=T pbc="F F F" -1471.24552334=T
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
Properties=species:S:1:pos:R:3 -1473.95071666=T CC1=CNN=CON1 4465=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4466=T CC1=CNN=COO1 Molecule=T pbc="F F F" -1405.38150196=T
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
Properties=species:S:1:pos:R:3 4467=T CC1=CNNCO=C1 Molecule=T pbc="F F F" -1577.15782654=T
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
Properties=species:S:1:pos:R:3 CC1=CNNCO=N1 -1472.60345383=T Molecule=T pbc="F F F" 4468=T
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
Properties=species:S:1:pos:R:3 CC1=CNOCN=C1 -1576.13122105=T Molecule=T pbc="F F F" 4469=T
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
Properties=species:S:1:pos:R:3 4470=T CC1=CNOCN=N1 -1470.63558414=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 4471=T -1510.64370535=T CC1=CNOCO=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNOCO=N1 4472=T Molecule=T -1402.95743289=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=COC=CNN1 4473=T -1576.23099505=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1508.59739697=T CC1=COC=CNO1 Molecule=T 4474=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1510.87776638=T CC1=COC=CON1 4475=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CON=CNN1 Molecule=T pbc="F F F" -1474.05362821=T 4476=T
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
Properties=species:S:1:pos:R:3 CC1=CON=CNO1 -1407.12409576=T Molecule=T pbc="F F F" 4477=T
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
Properties=species:S:1:pos:R:3 4478=T CC1=CON=CON1 Molecule=T pbc="F F F" -1410.43671825=T
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
Properties=species:S:1:pos:R:3 4479=T CC1=CON=COO1 -1340.91933674=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4480=T CC1=CONCN=C1 pbc="F F F" -1576.27554823=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CONCO=C1 -1510.37952387=T Molecule=T 4481=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CONCO=N1 pbc="F F F" Molecule=T -1405.39718970=T 4482=T
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
Properties=species:S:1:pos:R:3 -1509.35417339=T CC1=COOCN=C1 Molecule=T pbc="F F F" 4483=T
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
Properties=species:S:1:pos:R:3 4484=T CC1=CCC=CCN1 -1886.39261034=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4485=T CC1=CCC=CCO1 Molecule=T pbc="F F F" -1818.23755189=T
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
Properties=species:S:1:pos:R:3 CC1=CCC=CNN1 4486=T Molecule=T pbc="F F F" -1764.72040683=T
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
Properties=species:S:1:pos:R:3 CC1=CCC=CNO1 -1697.08680875=T 4487=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4488=T CC1=CCC=CON1 Molecule=T pbc="F F F" -1698.96745463=T
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
Properties=species:S:1:pos:R:3 CC1=CCN=CCN1 pbc="F F F" Molecule=T 4489=T -1763.48421317=T
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
Properties=species:S:1:pos:R:3 -1695.46595179=T CC1=CCN=CCO1 Molecule=T pbc="F F F" 4490=T
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
Properties=species:S:1:pos:R:3 -1575.53759709=T CC1=CCN=CNO1 pbc="F F F" 4491=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCN=CON1 -1575.15105126=T Molecule=T 4492=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4493=T -1507.61785469=T CC1=CCN=COO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCO=CCN1 4494=T Molecule=T pbc="F F F" -1698.51188275=T
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
Properties=species:S:1:pos:R:3 CC1=CCO=CCO1 4495=T Molecule=T -1629.50215641=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4496=T CC1=CCO=CNN1 pbc="F F F" -1576.32700400=T Molecule=T
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
Properties=species:S:1:pos:R:3 4497=T CC1=CCO=CNO1 Molecule=T -1506.79518978=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCO=CON1 Molecule=T pbc="F F F" -1509.77962481=T 4498=T
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
Properties=species:S:1:pos:R:3 CC1=NCC=CCO1 pbc="F F F" Molecule=T -1709.88172682=T 4499=T
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
Properties=species:S:1:pos:R:3 -1588.18003036=T CC1=NCC=CNO1 Molecule=T 4500=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1588.98763505=T 4501=T CC1=NCC=CON1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1589.00018524=T CC1=NCN=CCO1 Molecule=T pbc="F F F" 4502=T
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
Properties=species:S:1:pos:R:3 -1466.96088869=T CC1=NCN=CNO1 pbc="F F F" 4503=T Molecule=T
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
Properties=species:S:1:pos:R:3 4504=T -1469.68239725=T Molecule=T pbc="F F F" CC1=NCN=CON1
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
Properties=species:S:1:pos:R:3 4505=T CC1=NCN=COO1 Molecule=T -1399.67618587=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NCO=CCN1 4506=T Molecule=T -1593.68391591=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1524.85428479=T 4507=T CC1=NCO=CCO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NCO=CNN1 -1471.16708466=T Molecule=T 4508=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1401.87811660=T 4509=T CC1=NCO=CNO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NCO=CON1 4510=T Molecule=T -1403.15572588=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1351.74324757=T 4511=T Molecule=T pbc="F F F" NC1=CNN=CON1
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
Properties=species:S:1:pos:R:3 4512=T -1285.43557700=T Molecule=T pbc="F F F" NC1=CNN=COO1
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
Properties=species:S:1:pos:R:3 4513=T Molecule=T pbc="F F F" -1388.45568906=T NC1=COC=CON1
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
Properties=species:S:1:pos:R:3 -1287.86905872=T NC1=CON=CON1 Molecule=T pbc="F F F" 4514=T
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
Properties=species:S:1:pos:R:3 NC1=CON=COO1 Molecule=T pbc="F F F" -1218.73320297=T 4515=T
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
Properties=species:S:1:pos:R:3 4516=T Molecule=T -1387.21886789=T pbc="F F F" NC1=CONCO=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
Properties=species:S:1:pos:R:3 -1284.05191862=T Molecule=T 4517=T pbc="F F F" NC1=CONCO=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
Properties=species:S:1:pos:R:3 -1213.94718825=T NC1=COOCO=N1 4518=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CCN=CNO1 4519=T Molecule=T pbc="F F F" -1454.71253136=T
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
Properties=species:S:1:pos:R:3 NC1=CCN=CON1 -1452.75972189=T Molecule=T pbc="F F F" 4520=T
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
Properties=species:S:1:pos:R:3 NC1=CCN=COO1 -1386.12700142=T Molecule=T pbc="F F F" 4521=T
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
Properties=species:S:1:pos:R:3 NC1=CCO=CNN1 -1453.82837052=T Molecule=T 4522=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4523=T -1385.63754403=T Molecule=T pbc="F F F" NC1=CCO=CNO1
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
Properties=species:S:1:pos:R:3 NC1=CCO=CON1 4524=T Molecule=T pbc="F F F" -1387.19439502=T
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
Properties=species:S:1:pos:R:3 NC1=CCO=COO1 4525=T Molecule=T pbc="F F F" -1317.93178236=T
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
Properties=species:S:1:pos:R:3 4526=T -1350.94944809=T Molecule=T pbc="F F F" NC1=NCN=CNO1
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
Properties=species:S:1:pos:R:3 4527=T NC1=NCN=COO1 Molecule=T pbc="F F F" -1281.62094694=T
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
Properties=species:S:1:pos:R:3 NC1=NCO=CNN1 Molecule=T pbc="F F F" -1351.47781107=T 4528=T
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
Properties=species:S:1:pos:R:3 NC1=NCO=CNO1 -1284.62608979=T Molecule=T pbc="F F F" 4529=T
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 
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H      -2.37557145      -2.75283948      -0.32007071 
H       2.15470652      -3.23304459       0.89518199 
H       2.29518078      -3.14045919      -0.75154508 
13
Properties=species:S:1:pos:R:3 4530=T Molecule=T -1282.71281341=T pbc="F F F" NC1=NCO=CON1
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 
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H       0.44359007       1.82731202      -0.54616725 
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H       1.25892809      -3.91076872      -0.33157995 
H       2.05935711      -0.44377209       0.15745031 
13
Properties=species:S:1:pos:R:3 OC1=CCO=CON1 -1320.96328061=T Molecule=T 4531=T pbc="F F F"
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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 
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H       0.73959514      -3.35338180      -1.99502362 
H       0.03150665      -3.93683632       1.11210645 
H       0.10377845      -0.48795749       2.04997183 
12
Properties=species:S:1:pos:R:3 -1218.74198811=T OC1=NCO=CON1 Molecule=T pbc="F F F" 4532=T
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
Properties=species:S:1:pos:R:3 -1879.51385154=T CN1C=CCCC=C1 Molecule=T pbc="F F F" 4533=T
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
Properties=species:S:1:pos:R:3 4534=T -1756.79621725=T Molecule=T CN1C=CCCN=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1691.07401301=T 4535=T CN1C=CCCO=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1634.27499343=T 4536=T CN1C=CNCN=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1569.51287868=T 4537=T Molecule=T CN1C=CNCO=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1502.16354239=T 4538=T CN1C=COCO=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CN1C=CCC=C1C Molecule=T 4539=T -1880.29698336=T
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
Properties=species:S:1:pos:R:3 4540=T CN1C=CCC=C1N Molecule=T pbc="F F F" -1758.79859997=T
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
Properties=species:S:1:pos:R:3 4541=T -1693.54891036=T CN1C=CCC=C1O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 4542=T Molecule=T CN1C=CCN=C1C -1771.24085772=T
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
Properties=species:S:1:pos:R:3 -1589.42187160=T 4543=T CN1C=CCN=C1O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1757.29571479=T CN1C=CNC=C1C Molecule=T 4544=T pbc="F F F"
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 
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H      -0.03970171      -0.35001352      -2.10026740 
H       0.21491277      -3.07252172      -2.50293202 
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H      -0.87516942       0.33523925       2.74500984 
H       0.00225835      -1.11588425       3.23275868 
17
Properties=species:S:1:pos:R:3 4545=T CN1C=CNC=C1N Molecule=T pbc="F F F" -1635.95609129=T
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 
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C       0.00599190      -2.11768886       0.70248393 
C       0.00201835      -0.79889821       1.11384006 
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H       0.00623437      -2.98264695       1.34927978 
H      -0.45074489      -0.86953553       3.06453427 
H       0.86101588       0.05455674       2.74668310 
16
Properties=species:S:1:pos:R:3 CN1C=CNC=C1O Molecule=T -1570.70263663=T pbc="F F F" 4546=T
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 
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H       0.11346622      -2.98087669       1.36244228 
H       0.11213144      -0.89564879       2.98866408 
15
Properties=species:S:1:pos:R:3 -1468.81455166=T CN1C=CNN=C1O Molecule=T pbc="F F F" 4547=T
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
Properties=species:S:1:pos:R:3 4548=T CN1C=COC=C1C Molecule=T -1691.65571429=T pbc="F F F"
C      -0.00317610       1.44345608       0.03990423 
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C       0.01008365      -0.30618340       2.51155951 
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H      -0.89705375       0.26907878       2.73773835 
H       0.04816987      -1.14375021       3.21176536 
16
Properties=species:S:1:pos:R:3 4549=T -1570.25271234=T CN1C=COC=C1N Molecule=T pbc="F F F"
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H       0.70652810      -0.84811061       3.00414193 
H      -0.69132608      -0.02134069       2.80393598 
15
Properties=species:S:1:pos:R:3 pbc="F F F" -1504.76268661=T Molecule=T CN1C=COC=C1O 4550=T
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C      -0.01194355      -0.77136827      -1.15429573 
C       0.09577669      -2.07724881      -0.75580139 
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C       0.10425519      -0.79915740       1.08025342 
O       0.13937240      -0.22656382       2.31326120 
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H       0.25839973      -2.98415306       1.30444036 
H       0.14114930      -0.92875918       2.96975308 
16
Properties=species:S:1:pos:R:3 -1587.34544277=T CN1C=CON=C1C Molecule=T pbc="F F F" 4551=T
C       0.01006712       1.47140936       0.01265385 
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C       0.10828355      -0.75030397      -1.16453611 
C       0.11483986      -2.04114487      -0.71068128 
O       0.17097541      -3.17007764      -1.45303445 
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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 
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H      -0.96712587       0.17887661       2.69626026 
H      -0.06901922      -1.29267198       3.10099229 
15
Properties=species:S:1:pos:R:3 4552=T CN1C=CON=C1N Molecule=T -1468.36023480=T pbc="F F F"
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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 
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C       0.01650256      -0.83564839       1.03390696 
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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
Properties=species:S:1:pos:R:3 -1404.82929363=T CN1C=CON=C1O Molecule=T 4553=T pbc="F F F"
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 
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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 
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H      -0.03349232      -0.34706711      -2.17053382 
H       0.22490305      -3.90110852      -0.79250594 
H       0.17020230      -1.11062153       2.85249221 
16
Properties=species:S:1:pos:R:3 4554=T CN1C=CCNC1=O Molecule=T -1600.73461231=T pbc="F F F"
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 
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C       1.12453938      -0.74916122      -0.05089806 
O       2.27981030      -0.36326590      -0.08022175 
H       1.04106156       1.76117299      -0.00299944 
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H      -1.26063995      -3.99510640       0.85174323 
H      -2.58494686      -3.16023628       0.02692894 
H       1.27046958      -2.84220721      -0.08892542 
15
Properties=species:S:1:pos:R:3 4556=T -1532.45467948=T Molecule=T CN1C=CCOC1=O pbc="F F F"
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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 
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H      -1.24505356      -3.92149437      -0.93706610 
H      -1.06980203      -4.00792376       0.81777882 
H      -2.50382956      -3.23633403       0.11069500 
15
Properties=species:S:1:pos:R:3 4557=T CN1C=CNNC1=O Molecule=T pbc="F F F" -1477.59215411=T
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 
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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 
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H      -0.52302056       1.82561512       0.94542779 
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H      -1.20454157      -3.94314961      -0.68668183 
H       1.29101974      -2.84703293       0.19122349 
14
Properties=species:S:1:pos:R:3 -1410.22650257=T CN1C=CNOC1=O Molecule=T pbc="F F F" 4559=T
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
Properties=species:S:1:pos:R:3 -1409.92090546=T 4560=T Molecule=T CN1C=CONC1=O pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 4562=T -1344.12340009=T CN1C=COOC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4563=T CC1=CC=CCC=C1 -1888.06115802=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC=CNC=C1 Molecule=T pbc="F F F" -1769.68965431=T 4564=T
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 
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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 
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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
Properties=species:S:1:pos:R:3 CC1=CC=COC=C1 pbc="F F F" Molecule=T -1704.40921674=T 4565=T
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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 
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H      -0.78355143       1.91961851      -0.68506572 
H      -0.31385514       1.90337673       1.01976075 
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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
Properties=species:S:1:pos:R:3 -1769.96513097=T CC1=CN=CCC=C1 4566=T pbc="F F F" Molecule=T
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 
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H       0.52363113      -2.66450888       2.02401600 
H       0.49971871      -0.18034587       2.10540466 
16
Properties=species:S:1:pos:R:3 4567=T CC1=CN=CCC=N1 -1649.79016505=T pbc="F F F" Molecule=T
C       0.02219168       1.51374190       0.01072280 
C       0.02292391       0.01007103      -0.00788916 
C      -0.35202936      -0.72283634      -1.13822407 
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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 
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H       0.34283904      -4.60785797       0.88364757 
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H       0.68725462      -4.56867579      -0.85845112 
H       0.70084900      -2.47060732       1.98336999 
16
Properties=species:S:1:pos:R:3 CC1=CN=CCN=C1 -1652.87688413=T 4568=T Molecule=T pbc="F F F"
C      -0.01259907       1.52762348       0.00875423 
C       0.00509586       0.02328631       0.00681685 
C       0.18515966      -0.72767927      -1.15754951 
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C       0.04189702      -2.68079331      -0.00105363 
C       0.06463692      -4.18396260      -0.01708976 
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C      -0.15506516      -0.73655106       1.16141898 
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H      -0.30387612      -0.24735229       2.12368045 
16
Properties=species:S:1:pos:R:3 -1655.88579203=T CC1=CN=CNC=C1 4569=T Molecule=T pbc="F F F"
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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 
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C       0.07756285      -2.09961429       1.17425570 
C       0.08722053      -0.71828885       1.20272662 
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H       0.36733164      -4.64978616       0.56257584 
H       0.13766683      -2.67993816       2.08915304 
H       0.16408324      -0.20020755       2.15503028 
15
Properties=species:S:1:pos:R:3 4570=T CC1=CN=CNC=N1 Molecule=T -1535.39707138=T pbc="F F F"
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C      -0.01367490       0.00214140      -0.01400645 
C       0.23549989      -0.72276598      -1.17634557 
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C       0.01291244      -2.69668322      -0.07474591 
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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 
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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
Properties=species:S:1:pos:R:3 4571=T CC1=CN=CNN=C1 Molecule=T pbc="F F F" -1542.24633723=T
C      -0.01716358       1.51931272       0.01033516 
C       0.00483491       0.01444915       0.00208666 
C       0.00866613      -0.73700737      -1.17370003 
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C       0.09289007      -2.67869315      -0.01300057 
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N       0.06530257      -2.07832692       1.18834208 
C       0.02311860      -0.74965532       1.16952346 
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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
Properties=species:S:1:pos:R:3 CC1=CN=COC=C1 4572=T -1593.24905185=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CN=COC=N1 4573=T Molecule=T pbc="F F F" -1471.75694356=T
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
Properties=species:S:1:pos:R:3 -1476.37980582=T CC1=CN=CON=C1 pbc="F F F" 4574=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1651.15374312=T CC1=NC=CNC=C1 4575=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1533.80319733=T CC1=NC=CNC=N1 pbc="F F F" 4576=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1535.39581636=T CC1=NC=CNN=C1 Molecule=T pbc="F F F" 4577=T
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
Properties=species:S:1:pos:R:3 4578=T CC1=NC=COC=C1 Molecule=T -1585.02365773=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4579=T -1467.27966350=T Molecule=T pbc="F F F" CC1=NC=COC=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
Properties=species:S:1:pos:R:3 CC1=NC=CON=C1 Molecule=T 4580=T pbc="F F F" -1471.75694356=T
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
Properties=species:S:1:pos:R:3 -1649.76129961=T 4581=T Molecule=T pbc="F F F" NC1=CC=CNC=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
Properties=species:S:1:pos:R:3 -1584.79085172=T NC1=CC=COC=C1 Molecule=T pbc="F F F" 4582=T
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
Properties=species:S:1:pos:R:3 NC1=CN=CNC=C1 Molecule=T pbc="F F F" 4583=T -1535.24458658=T
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
Properties=species:S:1:pos:R:3 4584=T -1418.62132425=T Molecule=T pbc="F F F" NC1=CN=CNC=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
Properties=species:S:1:pos:R:3 4585=T -1421.06359110=T Molecule=T pbc="F F F" NC1=CN=CNN=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
Properties=species:S:1:pos:R:3 NC1=CN=COC=C1 -1472.95297661=T 4586=T Molecule=T pbc="F F F"
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 
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H       2.16596969      -2.62802976      -0.01963335 
H       2.16621546      -0.13144927       0.11193079 
13
Properties=species:S:1:pos:R:3 -1355.45559359=T 4587=T Molecule=T pbc="F F F" NC1=CN=COC=N1
N      -0.02658984       1.38734884      -0.08295975 
C      -0.00984549      -0.00033957      -0.03763629 
C      -1.18486212      -0.76418219      -0.07816011 
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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 
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H      -0.81478033      -4.34151235      -0.11512492 
H       2.18260348      -2.41802860      -0.00764581 
13
Properties=species:S:1:pos:R:3 NC1=CN=CON=C1 Molecule=T 4588=T pbc="F F F" -1355.80950893=T
N       0.01720233       1.40745670       0.18615199 
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C      -1.17540663      -0.73277669       0.05340693 
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C      -0.02038660      -2.66202654      -0.08186566 
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N       1.17470764      -2.07196574      -0.10114406 
C       1.17824387      -0.74190780      -0.03599239 
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H       2.15258547      -0.25531715      -0.05090732 
14
Properties=species:S:1:pos:R:3 NC1=NC=COC=C1 4589=T Molecule=T pbc="F F F" -1469.45461132=T
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 
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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
Properties=species:S:1:pos:R:3 NC1=NC=COC=N1 4590=T -1355.05398753=T Molecule=T pbc="F F F"
N       0.01245670       1.36194195      -0.06712631 
C      -0.01171292      -0.01163396      -0.05571426 
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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
Properties=species:S:1:pos:R:3 OC1=CC=COC=C1 4591=T Molecule=T -1519.67356661=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4592=T OC1=CN=COC=C1 -1406.98290613=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CN=COC=N1 4593=T Molecule=T pbc="F F F" -1292.03383907=T
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
Properties=species:S:1:pos:R:3 OC1=CN=CON=C1 -1289.47924802=T Molecule=T pbc="F F F" 4594=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=OC=C1 Molecule=T -1593.15178789=T pbc="F F F" 4595=T
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
Properties=species:S:1:pos:R:3 -1470.50568968=T 4596=T CC1=CNC=OC=N1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1474.46966699=T CC1=CNC=ON=C1 4597=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=COC=NC=C1 4598=T Molecule=T -1567.80417039=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1445.89476830=T 4599=T Molecule=T pbc="F F F" CC1=COC=NC=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
Properties=species:S:1:pos:R:3 -1448.85535798=T CC1=COC=NN=C1 Molecule=T pbc="F F F" 4600=T
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
Properties=species:S:1:pos:R:3 CC1=COC=OC=C1 -1518.52647930=T Molecule=T pbc="F F F" 4601=T
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
Properties=species:S:1:pos:R:3 4602=T CC1=COC=OC=N1 Molecule=T pbc="F F F" -1394.89393621=T
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
Properties=species:S:1:pos:R:3 CC1=COC=ON=C1 Molecule=T 4603=T pbc="F F F" -1399.38878653=T
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
Properties=species:S:1:pos:R:3 NC1=CNC=OC=C1 4604=T Molecule=T pbc="F F F" -1470.60295364=T
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
Properties=species:S:1:pos:R:3 -1350.89359975=T 4605=T Molecule=T pbc="F F F" NC1=CNC=OC=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
Properties=species:S:1:pos:R:3 4606=T NC1=CNC=ON=C1 Molecule=T -1351.50730401=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=COC=NC=N1 pbc="F F F" Molecule=T -1325.77502322=T 4608=T
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
Properties=species:S:1:pos:R:3 NC1=COC=NN=C1 -1325.64512876=T Molecule=T pbc="F F F" 4609=T
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
Properties=species:S:1:pos:R:3 4610=T Molecule=T pbc="F F F" -1396.00086291=T NC1=COC=OC=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
Properties=species:S:1:pos:R:3 4611=T -1275.03523506=T Molecule=T pbc="F F F" NC1=COC=OC=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
Properties=species:S:1:pos:R:3 -1276.41010831=T 4612=T Molecule=T pbc="F F F" NC1=COC=ON=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
Properties=species:S:1:pos:R:3 OC1=CNC=OC=C1 pbc="F F F" Molecule=T 4614=T -1404.63037313=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=OC=N1 4615=T Molecule=T pbc="F F F" -1287.62746758=T
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C      -0.02228535       0.03075666       0.00114627 
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H      -1.99819136      -2.56539943      -0.00148044 
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12
Properties=species:S:1:pos:R:3 OC1=CNC=ON=C1 -1285.28058216=T Molecule=T pbc="F F F" 4616=T
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C      -1.16652781      -0.66826545       0.00406358 
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C       1.19577245      -0.71245130      -0.01040626 
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H      -1.93270870      -2.58231389      -0.00181618 
H       2.14597871      -0.16781115      -0.01319343 
13
Properties=species:S:1:pos:R:3 OC1=COC=NC=C1 -1379.08948272=T Molecule=T pbc="F F F" 4617=T
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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
Properties=species:S:1:pos:R:3 OC1=COC=NC=N1 4618=T -1261.74646704=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4619=T OC1=COC=OC=C1 Molecule=T -1329.79296635=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4620=T OC1=COC=OC=N1 -1210.79834574=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4621=T CN1C=CC=OC=C1 Molecule=T -1577.75082299=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4622=T CN1C=CC=ON=C1 Molecule=T pbc="F F F" -1463.30690105=T
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 
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C       1.16629816      -0.67365496      -0.00997908 
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H      -0.53005923       1.86700946       0.90751998 
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H      -2.07361017      -2.60857613      -0.00115265 
H       2.06062057      -0.04919610      -0.01203085 
13
Properties=species:S:1:pos:R:3 -1347.17937120=T 4624=T CN1C=NC=ON=C1 Molecule=T pbc="F F F"
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C      -0.03999702      -0.69322634      -1.16567594 
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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
Properties=species:S:1:pos:R:3 -1248.92205602=T 4630=T Molecule=T pbc="F F F" O=C1NC=CO1C#C
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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
Properties=species:S:1:pos:R:3 4631=T -1320.19834656=T Molecule=T pbc="F F F" O=C1NC=CN1C#C
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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
Properties=species:S:1:pos:R:3 -1249.29918921=T 4632=T Molecule=T pbc="F F F" O=C1NC=CO1C#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
Properties=species:S:1:pos:R:3 4633=T -1177.37781893=T Molecule=T pbc="F F F" O=C1OC=CO1C#C
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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
Properties=species:S:1:pos:R:3 -1088.76469677=T Molecule=T pbc="F F F" O=C1OC=CO1C#N 4634=T
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
Properties=species:S:1:pos:R:3 4637=T pbc="F F F" Molecule=T -1299.50998688=T O=CC1=CNC=ON1
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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
Properties=species:S:1:pos:R:3 -1225.01582778=T 4638=T Molecule=T pbc="F F F" O=CC1=CNC=OO1
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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
Properties=species:S:1:pos:R:3 4639=T -1226.74085131=T Molecule=T pbc="F F F" O=CC1=COC=ON1
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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
Properties=species:S:1:pos:R:3 -1151.58655224=T 4640=T Molecule=T pbc="F F F" O=CC1=COC=OO1
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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
Properties=species:S:1:pos:R:3 -1604.20975975=T CC1=CC=CN1C#C 4641=T Molecule=T pbc="F F F"
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 
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C       0.02335494      -3.32485340      -1.47715830 
C       0.01749098      -4.31143308      -2.16930532 
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H       0.01251125      -5.18220844      -2.77571726 
14
Properties=species:S:1:pos:R:3 4642=T -1522.54567745=T CC1=CC=CN1C#N pbc="F F F" Molecule=T
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C      -0.00070096       0.01198110      -0.04276572 
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14
Properties=species:S:1:pos:R:3 4643=T CC1=CC=CO1C#C pbc="F F F" -1532.49421257=T Molecule=T
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13
Properties=species:S:1:pos:R:3 CC1=CC=CO1C#N pbc="F F F" Molecule=T -1449.22558856=T 4644=T
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14
Properties=species:S:1:pos:R:3 CC1=NC=CN1C#C -1491.80147853=T Molecule=T pbc="F F F" 4645=T
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13
Properties=species:S:1:pos:R:3 4646=T CC1=NC=CN1C#N -1408.85037431=T pbc="F F F" Molecule=T
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13
Properties=species:S:1:pos:R:3 CC1=NC=CO1C#C -1420.84208026=T Molecule=T 4647=T pbc="F F F"
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12
Properties=species:S:1:pos:R:3 CC1=NC=CO1C#N 4648=T Molecule=T pbc="F F F" -1336.21113320=T
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H       0.36046132       1.85414313       0.94244118 
H       1.45481233      -2.76368140       0.44626614 
14
Properties=species:S:1:pos:R:3 -1482.11335983=T 4649=T Molecule=T pbc="F F F" NC1=CC=CN1C#C
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H      -2.62445127      -5.25826472      -0.05825307 
13
Properties=species:S:1:pos:R:3 NC1=CC=CN1C#N Molecule=T 4650=T pbc="F F F" -1400.55595415=T
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C      -0.02730690       0.00522908       0.04744494 
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13
Properties=species:S:1:pos:R:3 4651=T Molecule=T pbc="F F F" -1411.57000035=T NC1=CC=CO1C#C
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C      -0.05963044       0.00117581       0.05013701 
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C      -0.59857737      -2.17141871       0.00725971 
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C      -1.32790100      -3.38222258      -0.02087040 
C      -1.96723091      -4.40252946      -0.04571474 
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H       1.57403328      -2.73490687       0.00052972 
H      -2.52387362      -5.30610473      -0.06653317 
12
Properties=species:S:1:pos:R:3 NC1=CC=CO1C#N -1328.57559798=T Molecule=T pbc="F F F" 4652=T
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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 
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H       1.57611359      -2.73537812      -0.00354458 
13
Properties=species:S:1:pos:R:3 NC1=NC=CN1C#C -1372.61484002=T Molecule=T pbc="F F F" 4653=T
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C       0.73368955      -2.09136255      -0.04816048 
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C      -2.23389626      -4.15483122       0.01292637 
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H      -2.88242282      -4.99494253       0.01018163 
12
Properties=species:S:1:pos:R:3 4654=T NC1=NC=CN1C#N Molecule=T pbc="F F F" -1289.87646151=T
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N      -2.18372799      -4.12782885       0.02383085 
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H       2.06021535      -0.42350252       0.03787698 
12
Properties=species:S:1:pos:R:3 4655=T -1303.25370837=T Molecule=T pbc="F F F" NC1=NC=CO1C#C
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C       0.73169455      -2.03017268      -0.00404143 
O       1.11962180      -0.71055077       0.02352090 
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C      -2.17329756      -4.17597796      -0.02738245 
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H       1.51331569      -2.76736397      -0.03237900 
H      -2.80216039      -5.03125086      -0.04066762 
11
Properties=species:S:1:pos:R:3 -1219.00428706=T 4656=T Molecule=T pbc="F F F" NC1=NC=CO1C#N
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C       0.73286265      -2.03018197      -0.00600874 
O       1.11647862      -0.71528072       0.02478556 
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H       1.51160183      -2.77083728      -0.03146033 
13
Properties=species:S:1:pos:R:3 OC1=CC=CN1C#C 4657=T Molecule=T -1416.70428282=T pbc="F F F"
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C       0.07160306      -0.00696773      -0.00072313 
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C       0.03710163      -3.33404733      -1.43565567 
C       0.03739568      -4.31731113      -2.13263002 
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H      -0.01902932      -0.44038674       2.05428744 
H       0.03732802      -5.18729661      -2.74048828 
12
Properties=species:S:1:pos:R:3 OC1=CC=CN1C#N -1334.88395067=T Molecule=T 4658=T pbc="F F F"
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C       0.07231405      -0.00881483      -0.00426284 
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C       0.03783653      -2.16156535      -0.63642815 
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C       0.03589372      -3.33376328      -1.42990411 
N       0.03483632      -4.28618092      -2.09018090 
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H      -0.01636395      -0.44631456       2.05146014 
12
Properties=species:S:1:pos:R:3 OC1=NC=CN1C#C 4659=T Molecule=T pbc="F F F" -1309.08703640=T
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C       0.07501031      -0.03322315       0.01740472 
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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 
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H       0.05736936      -4.89357878      -3.00440106 
11
Properties=species:S:1:pos:R:3 -1225.86045552=T 4660=T Molecule=T OC1=NC=CN1C#N pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 -1581.24228567=T CC1=CCC=O=CN1 Molecule=T 4661=T pbc="F F F"
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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 
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H       0.14630328      -2.88357302       1.48287546 
H       0.11770214      -0.43128672       2.02827216 
14
Properties=species:S:1:pos:R:3 -1507.77033949=T CC1=CCC=O=CO1 pbc="F F F" 4662=T Molecule=T
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C      -0.07741868       0.00593156       0.01994443 
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C      -0.59616382      -2.17947063      -0.01688508 
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H       1.54345200      -2.73150099       0.35856782 
14
Properties=species:S:1:pos:R:3 -1467.23071776=T CC1=NCC=O=CN1 Molecule=T pbc="F F F" 4663=T
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C       0.00144013       0.00602011      -0.02822993 
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C       0.00830833      -3.19136197      -1.59834179 
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C       0.08467749      -2.09592742       0.67216612 
N       0.07190344      -0.79602367       1.09234946 
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H      -0.08657957       1.89018113      -0.96918893 
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H       0.13585976      -2.92523363       1.35894601 
H       0.10766357      -0.48278018       2.04880109 
13
Properties=species:S:1:pos:R:3 4664=T -1395.23341883=T CC1=NCC=O=CO1 pbc="F F F" Molecule=T
C       0.06549192       1.47585304      -0.01892939 
C      -0.06112614      -0.00279520       0.00632862 
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C      -0.65684076      -2.04635267      -0.04341751 
C      -1.49737612      -3.23993978      -0.17131879 
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O       1.07941638      -0.72734843       0.26002070 
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H       1.43043501      -2.77068996       0.40040356 
14
Properties=species:S:1:pos:R:3 4665=T Molecule=T pbc="F F F" -1459.19232146=T NC1=CCC=O=CN1
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13
Properties=species:S:1:pos:R:3 NC1=CCC=O=CO1 4666=T Molecule=T pbc="F F F" -1386.87060014=T
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H       1.58259959      -2.73050081       0.00676043 
12
Properties=species:S:1:pos:R:3 NC1=NCC=O=CO1 4667=T Molecule=T pbc="F F F" -1279.79614940=T
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13
Properties=species:S:1:pos:R:3 OC1=CCC=O=CN1 4668=T Molecule=T pbc="F F F" -1393.66339014=T
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O       0.00954999      -4.51166818      -0.97344830 
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H      -0.00759834      -0.42949655       2.05396913 
12
Properties=species:S:1:pos:R:3 OC1=NCC=O=CN1 -1285.01640068=T Molecule=T 4669=T pbc="F F F"
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C       0.04208906      -3.16582834      -1.60643072 
O       0.09236446      -3.11036678      -2.81268398 
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H      -0.00877890      -4.14441982      -1.07349817 
H      -0.06666993      -2.95801284       1.34836505 
H      -0.02348335      -0.49795416       2.08585852 
15
Properties=species:S:1:pos:R:3 -1582.96668169=T CC1=CNC=OC=C1 Molecule=T pbc="F F F" 4670=T
C      -0.03032713       1.52915942       0.01147326 
C       0.00385574       0.03220714       0.00742918 
C      -0.03303031      -0.78695371      -1.08299981 
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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 
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H       0.13890893      -3.06119583       1.26115995 
H       0.12784264      -0.50071467       2.19390555 
14
Properties=species:S:1:pos:R:3 CC1=CNC=OC=N1 -1468.99213684=T Molecule=T pbc="F F F" 4671=T
C      -0.01269599       1.51187188       0.04702685 
C       0.02187741       0.02285811      -0.03382318 
C      -0.05907826      -0.78075375      -1.12970481 
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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
Properties=species:S:1:pos:R:3 -1461.44006038=T Molecule=T 4672=T pbc="F F F" NC1=CNC=OC=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
Properties=species:S:1:pos:R:3 4673=T Molecule=T pbc="F F F" -1349.73960984=T NC1=CNC=OC=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
Properties=species:S:1:pos:R:3 OC1=CNC=OC=C1 4674=T Molecule=T pbc="F F F" -1394.80106481=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=OC=N1 4675=T -1285.09797691=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4676=T CC1=CC=CN1C#C -1605.35684706=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 4677=T -1522.11269592=T CC1=CC=CN1C#N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CC=CO1C#C Molecule=T pbc="F F F" -1533.53399576=T 4678=T
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
Properties=species:S:1:pos:R:3 -1448.68718544=T CC1=CC=CO1C#N pbc="F F F" 4679=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CN1C#C -1490.49312128=T Molecule=T pbc="F F F" 4680=T
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
Properties=species:S:1:pos:R:3 -1405.49257114=T CC1=CN=CN1C#N Molecule=T pbc="F F F" 4681=T
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
Properties=species:S:1:pos:R:3 4682=T CC1=CN=CO1C#C Molecule=T pbc="F F F" -1419.18733779=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CO1C#N pbc="F F F" Molecule=T 4683=T -1332.25531350=T
C       0.13262123       1.45207507       0.07975041 
C      -0.05410444      -0.01510043      -0.02223387 
C      -1.11359929      -0.83588643      -0.26808575 
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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
Properties=species:S:1:pos:R:3 -1493.42233548=T 4684=T CC1=NC=CN1C#C pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NC=CN1C#N 4685=T Molecule=T pbc="F F F" -1409.08757289=T
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
Properties=species:S:1:pos:R:3 4686=T CC1=NC=CO1C#C Molecule=T pbc="F F F" -1422.25899664=T
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
Properties=species:S:1:pos:R:3 -1336.17850270=T 4687=T CC1=NC=CO1C#N pbc="F F F" Molecule=T
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 
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H      -0.81208769       1.75243879       0.79276581 
H      -0.17599682      -2.85345286      -1.46666554 
14
Properties=species:S:1:pos:R:3 -1483.55412158=T NC1=CC=CN1C#C Molecule=T pbc="F F F" 4688=T
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 
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H      -0.73613453       1.85434837       0.18323729 
H      -2.16316104      -0.43388666      -0.04548909 
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H       2.02695911      -0.53052602       0.15528326 
H       3.09460704      -4.91354760      -0.04717675 
13
Properties=species:S:1:pos:R:3 NC1=CC=CN1C#N -1400.83519586=T Molecule=T pbc="F F F" 4689=T
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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 
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C       1.60578164      -3.20102203      -0.03027575 
N       2.38692665      -4.05988391      -0.04761407 
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H      -1.32201385      -3.03447486      -0.06859001 
H       2.03154995      -0.50722702       0.15030219 
13
Properties=species:S:1:pos:R:3 4690=T Molecule=T pbc="F F F" -1413.59748344=T NC1=CC=CO1C#C
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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 
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H      -2.20373031      -0.45439459       0.00191645 
H      -1.32467797      -3.04601622      -0.06114911 
H       3.21457425      -4.73457496      -0.04791811 
12
Properties=species:S:1:pos:R:3 4691=T -1329.60847856=T Molecule=T pbc="F F F" NC1=CC=CO1C#N
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C      -0.05947736      -0.03225466       0.05435891 
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C      -0.71907191      -2.15712569      -0.01976079 
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H      -2.20895818      -0.47492312       0.01761369 
H      -1.31317625      -3.05658497      -0.05662088 
13
Properties=species:S:1:pos:R:3 NC1=CN=CN1C#C 4692=T Molecule=T pbc="F F F" -1368.21537113=T
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C       2.23242180      -4.16807138      -0.03295294 
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H       2.04229334      -0.55716895       0.15774920 
H       2.89352141      -4.99888082      -0.04003687 
12
Properties=species:S:1:pos:R:3 -1283.70553339=T NC1=CN=CN1C#N 4693=T Molecule=T pbc="F F F"
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C      -0.00439738       0.01168365       0.02834687 
C      -1.10375338      -0.82622242      -0.03208702 
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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 
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H      -2.14517679      -0.54447960      -0.06377468 
H       2.04391117      -0.54139425       0.15042308 
12
Properties=species:S:1:pos:R:3 -1298.52165947=T NC1=CN=CO1C#C Molecule=T 4694=T pbc="F F F"
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C       0.57492894      -2.09301829      -0.00388321 
O       1.06428125      -0.79862146       0.05622487 
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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
Properties=species:S:1:pos:R:3 4695=T Molecule=T -1212.45873579=T pbc="F F F" NC1=CN=CO1C#N
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C      -0.04893872      -0.01933823       0.05153894 
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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
Properties=species:S:1:pos:R:3 NC1=NC=CN1C#N -1290.92314731=T Molecule=T pbc="F F F" 4696=T
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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
Properties=species:S:1:pos:R:3 -1305.41610600=T NC1=NC=CO1C#C Molecule=T pbc="F F F" 4697=T
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
Properties=species:S:1:pos:R:3 4698=T Molecule=T pbc="F F F" -1220.26369857=T NC1=NC=CO1C#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
Properties=species:S:1:pos:R:3 4699=T OC1=CC=CN1C#C Molecule=T -1418.24293604=T pbc="F F F"
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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 
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H       0.05905316      -0.55962027       2.03753356 
H       0.00686033      -4.99058436       2.98303849 
12
Properties=species:S:1:pos:R:3 OC1=CC=CN1C#N Molecule=T -1335.17511506=T pbc="F F F" 4700=T
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
Properties=species:S:1:pos:R:3 -1302.23651552=T OC1=CN=CN1C#C Molecule=T pbc="F F F" 4701=T
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
Properties=species:S:1:pos:R:3 OC1=NC=CN1C#C pbc="F F F" Molecule=T 4702=T -1310.84531793=T
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
Properties=species:S:1:pos:R:3 OC1=NC=CN1C#N 4703=T Molecule=T -1226.51934046=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NC=CO1C#C -1238.65913865=T 4704=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC=CN1C=O 4705=T Molecule=T -1582.23061309=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 4706=T -1510.09777211=T CC1=CC=CO1C=O pbc="F F F" Molecule=T
C       0.11029647       1.45577830       0.04067314 
C      -0.06142060      -0.01856663      -0.01806810 
C      -1.15674471      -0.82516504      -0.18323510 
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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 
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H      -1.24906588      -3.07040920      -0.25032004 
H       1.24636390      -4.14098478       0.05504691 
14
Properties=species:S:1:pos:R:3 4707=T -1464.58576535=T CC1=CN=CN1C=O pbc="F F F" Molecule=T
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 
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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
Properties=species:S:1:pos:R:3 CC1=CN=CO1C=O -1393.45819454=T Molecule=T pbc="F F F" 4708=T
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
Properties=species:S:1:pos:R:3 CC1=NC=CN1C=O pbc="F F F" Molecule=T -1468.70724754=T 4709=T
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 
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C       0.09566551      -3.27942340       1.47124571 
O       0.08006750      -4.43387508       1.10154346 
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H       0.11358123      -0.53009057       2.01344973 
H       0.15603647      -3.02511505       2.55681975 
13
Properties=species:S:1:pos:R:3 -1397.67505818=T CC1=NC=CO1C=O 4710=T pbc="F F F" Molecule=T
C      -0.00487925       1.44327407       0.11107153 
C      -0.02045972      -0.03219967      -0.04560123 
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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 
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H      -0.15746542      -2.85674912      -1.43009081 
H       0.09269798      -4.17708189       1.05605891 
14
Properties=species:S:1:pos:R:3 -1461.46955332=T NC1=CC=CN1C=O Molecule=T 4711=T pbc="F F F"
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C      -1.16830953      -0.78959138       0.00146815 
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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 
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H       2.01164715      -0.50982932       0.13568986 
H       2.65562341      -2.90727934      -0.03267947 
13
Properties=species:S:1:pos:R:3 -1392.08645884=T Molecule=T pbc="F F F" 4712=T NC1=CC=CO1C=O
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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 
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H      -1.27423053      -3.06205855      -0.04472499 
H       1.24049317      -4.13292659      -0.05499121 
13
Properties=species:S:1:pos:R:3 NC1=CN=CN1C=O Molecule=T pbc="F F F" -1343.14950539=T 4713=T
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C      -1.13035927      -0.80465706      -0.01972328 
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C       0.56143156      -2.12204694      -0.01150964 
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C       1.46577753      -3.26242924      -0.03712323 
O       1.14256717      -4.42690504      -0.06578191 
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H       2.54243581      -2.96083514      -0.02485077 
12
Properties=species:S:1:pos:R:3 4714=T NC1=CN=CO1C=O Molecule=T pbc="F F F" -1274.05757531=T
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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
Properties=species:S:1:pos:R:3 4715=T -1282.66449519=T Molecule=T pbc="F F F" NC1=NC=CO1C=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
Properties=species:S:1:pos:R:3 OC1=CC=CN1C=O 4716=T Molecule=T pbc="F F F" -1396.02721831=T
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
Properties=species:S:1:pos:R:3 OC1=NC=CN1C=O 4717=T Molecule=T -1286.82300044=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1603.75795293=T 4718=T CC1=CNC=C1C#C pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=C1C#N Molecule=T 4719=T pbc="F F F" -1520.31864635=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=N1C#C -1490.64372356=T Molecule=T 4720=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4721=T CC1=CNC=N1C#N Molecule=T pbc="F F F" -1405.48315850=T
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
Properties=species:S:1:pos:R:3 CC1=COC=C1C#C -1530.62360685=T Molecule=T pbc="F F F" 4722=T
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
Properties=species:S:1:pos:R:3 -1445.49065220=T CC1=COC=C1C#N pbc="F F F" 4723=T Molecule=T
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
Properties=species:S:1:pos:R:3 4724=T CC1=COC=N1C#C -1417.99130474=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 4725=T -1330.80451161=T CC1=COC=N1C#N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1481.09428446=T 4726=T Molecule=T pbc="F F F" NC1=CNC=C1C#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
Properties=species:S:1:pos:R:3 NC1=CNC=C1C#N 4727=T -1397.83883815=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CNC=N1C#C Molecule=T 4728=T pbc="F F F" -1370.70532871=T
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
Properties=species:S:1:pos:R:3 4729=T -1285.82149532=T Molecule=T pbc="F F F" NC1=CNC=N1C#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
Properties=species:S:1:pos:R:3 NC1=COC=C1C#C 4730=T Molecule=T pbc="F F F" -1408.14191612=T
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
Properties=species:S:1:pos:R:3 NC1=COC=C1C#N 4731=T Molecule=T pbc="F F F" -1323.18152658=T
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
Properties=species:S:1:pos:R:3 4732=T -1297.89352249=T Molecule=T pbc="F F F" NC1=COC=N1C#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
Properties=species:S:1:pos:R:3 4733=T Molecule=T -1210.96965582=T pbc="F F F" NC1=COC=N1C#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
Properties=species:S:1:pos:R:3 OC1=CNC=C1C#C pbc="F F F" Molecule=T -1415.23465565=T 4734=T
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
Properties=species:S:1:pos:R:3 -1331.55564044=T OC1=CNC=C1C#N Molecule=T pbc="F F F" 4735=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=N1C#C 4736=T -1306.83866997=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CNC=N1C#N Molecule=T 4737=T pbc="F F F" -1221.37062527=T
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
Properties=species:S:1:pos:R:3 OC1=COC=N1C#C 4738=T Molecule=T pbc="F F F" -1232.89546418=T
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
Properties=species:S:1:pos:R:3 OC1=COC=N1C#N -1145.27631702=T 4739=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CNCC=O=C1 4740=T Molecule=T pbc="F F F" -1583.81256446=T
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
Properties=species:S:1:pos:R:3 CC1=CNCC=O=N1 4741=T Molecule=T pbc="F F F" -1464.69495199=T
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
Properties=species:S:1:pos:R:3 4742=T CC1=COCC=O=C1 Molecule=T pbc="F F F" -1506.64709754=T
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
Properties=species:S:1:pos:R:3 4743=T CC1=COCC=O=N1 Molecule=T pbc="F F F" -1393.79328460=T
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
Properties=species:S:1:pos:R:3 NC1=CNCC=O=C1 -1461.41307747=T Molecule=T pbc="F F F" 4744=T
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
Properties=species:S:1:pos:R:3 NC1=CNCC=O=N1 -1345.65828825=T Molecule=T pbc="F F F" 4745=T
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
Properties=species:S:1:pos:R:3 NC1=COCC=O=C1 pbc="F F F" Molecule=T 4746=T -1384.32793177=T
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
Properties=species:S:1:pos:R:3 4747=T -1273.94587862=T Molecule=T pbc="F F F" NC1=COCC=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
Properties=species:S:1:pos:R:3 OC1=CNCC=O=C1 -1395.36770586=T 4748=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CNCC=O=N1 4749=T -1281.60839675=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4750=T OC1=COCC=O=N1 -1208.50291610=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4751=T CN1C=CC=C1C#C Molecule=T -1598.01184872=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4752=T CN1C=CC=C1C#N Molecule=T pbc="F F F" -1516.29380061=T
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
Properties=species:S:1:pos:R:3 -1484.26132475=T 4753=T Molecule=T CN1C=NC=C1C#C pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1401.15083312=T 4754=T CN1C=NC=C1C#N Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1575.29726096=T CN1C=CCC=O=C1 Molecule=T 4755=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1459.41696985=T CN1C=NCC=O=C1 Molecule=T pbc="F F F" 4756=T
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
Properties=species:S:1:pos:R:3 -1572.92213762=T Molecule=T CN=C1NCC=CO1 pbc="F F F" 4757=T
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
Properties=species:S:1:pos:R:3 4758=T Molecule=T -1450.31933757=T pbc="F F F" CN=C1NCN=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
Properties=species:S:1:pos:R:3 4759=T -1383.26618575=T CN=C1NCO=CO1 pbc="F F F" Molecule=T
C       0.00004127       1.39251444       0.02267154 
N       0.00870434      -0.05967942      -0.03118215 
C      -1.10443948      -0.65351254      -0.03063961 
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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
Properties=species:S:1:pos:R:3 -1573.94560557=T 4760=T Molecule=T CN=C1NC=CCO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 4761=T Molecule=T CN=C1NC=CNO1 pbc="F F F" -1451.20663596=T
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
Properties=species:S:1:pos:R:3 -1385.07968811=T 4762=T Molecule=T CN=C1NC=COO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1504.35480545=T 4763=T Molecule=T CN=C1OC=CCO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1382.25589550=T Molecule=T 4764=T pbc="F F F" CN=C1OC=CNO1
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
Properties=species:S:1:pos:R:3 -1315.46818019=T 4765=T Molecule=T CN=C1OC=COO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CNCCO=C1 Molecule=T pbc="F F F" -1694.67466235=T 4766=T
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
Properties=species:S:1:pos:R:3 CC1=CNCCO=N1 Molecule=T pbc="F F F" 4767=T -1583.99454220=T
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
Properties=species:S:1:pos:R:3 4768=T CC1=COCCN=N1 pbc="F F F" -1579.71618264=T Molecule=T
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
Properties=species:S:1:pos:R:3 4769=T -1622.18163094=T CC1=COCCO=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=COCCO=N1 Molecule=T pbc="F F F" 4770=T -1514.05610184=T
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
Properties=species:S:1:pos:R:3 -1882.37278468=T CCC1=CCC=CN1 Molecule=T pbc="F F F" 4771=T
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
Properties=species:S:1:pos:R:3 4772=T CCC1=CCC=CO1 Molecule=T pbc="F F F" -1812.62385218=T
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
Properties=species:S:1:pos:R:3 -1759.50956820=T CCC1=CCN=CN1 Molecule=T 4773=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1690.03485733=T 4774=T Molecule=T CCC1=CCN=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1693.84634985=T CCC1=CCO=CN1 4775=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4776=T CCC1=CCO=CO1 Molecule=T pbc="F F F" -1623.38331157=T
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
Properties=species:S:1:pos:R:3 4777=T CCC1=NCC=CN1 Molecule=T pbc="F F F" -1773.14032888=T
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
Properties=species:S:1:pos:R:3 CCC1=NCC=CO1 Molecule=T pbc="F F F" 4778=T -1703.78107976=T
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
Properties=species:S:1:pos:R:3 CCC1=NCN=CO1 Molecule=T -1583.34883496=T pbc="F F F" 4779=T
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
Properties=species:S:1:pos:R:3 -1589.17714291=T Molecule=T CCC1=NCO=CN1 pbc="F F F" 4780=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1=NCO=CO1 Molecule=T -1518.61307561=T 4781=T
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
Properties=species:S:1:pos:R:3 -1755.50543027=T Molecule=T 4782=T pbc="F F F" CNC1=CCC=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
Properties=species:S:1:pos:R:3 4783=T CNC1=CCC=CO1 Molecule=T pbc="F F F" -1687.10940819=T
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
Properties=species:S:1:pos:R:3 4784=T Molecule=T -1632.65539149=T pbc="F F F" CNC1=CCN=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
Properties=species:S:1:pos:R:3 -1564.77329966=T 4785=T Molecule=T pbc="F F F" CNC1=CCN=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
Properties=species:S:1:pos:R:3 4786=T -1566.94385491=T Molecule=T pbc="F F F" CNC1=CCO=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
Properties=species:S:1:pos:R:3 4787=T -1498.17697473=T Molecule=T pbc="F F F" CNC1=CCO=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
Properties=species:S:1:pos:R:3 CNC1=NCC=CO1 Molecule=T pbc="F F F" -1582.03734017=T 4788=T
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
Properties=species:S:1:pos:R:3 CNC1=NCN=CO1 Molecule=T pbc="F F F" 4789=T -1461.74440247=T
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
Properties=species:S:1:pos:R:3 -1465.19695957=T 4790=T Molecule=T pbc="F F F" CNC1=NCO=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
Properties=species:S:1:pos:R:3 -1397.20254354=T Molecule=T 4791=T pbc="F F F" CNC1=NCO=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
Properties=species:S:1:pos:R:3 COC1=CCC=CN1 pbc="F F F" Molecule=T -1689.51778953=T 4792=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1619.05600628=T COC1=CCC=CO1 4793=T
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
Properties=species:S:1:pos:R:3 4794=T Molecule=T pbc="F F F" COC1=CCN=CN1 -1566.60186225=T
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
Properties=species:S:1:pos:R:3 4795=T pbc="F F F" Molecule=T COC1=CCN=CO1 -1496.86422492=T
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
Properties=species:S:1:pos:R:3 -1500.73031076=T 4796=T Molecule=T pbc="F F F" COC1=CCO=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
Properties=species:S:1:pos:R:3 -1584.05290058=T 4797=T Molecule=T pbc="F F F" COC1=NCC=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
Properties=species:S:1:pos:R:3 4798=T pbc="F F F" Molecule=T -1511.42118958=T COC1=NCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 4799=T COC1=NCN=CN1 -1463.24352259=T
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
Properties=species:S:1:pos:R:3 4800=T pbc="F F F" Molecule=T -1391.34725269=T COC1=NCN=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
Properties=species:S:1:pos:R:3 4801=T pbc="F F F" Molecule=T -1399.32729061=T COC1=NCO=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
Properties=species:S:1:pos:R:3 -1326.64286881=T 4802=T Molecule=T pbc="F F F" COC1=NCO=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
Properties=species:S:1:pos:R:3 NC1=CNCCO=C1 4803=T Molecule=T pbc="F F F" -1571.80893583=T
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
Properties=species:S:1:pos:R:3 4804=T Molecule=T pbc="F F F" -1463.61249816=T NC1=CNCCO=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
Properties=species:S:1:pos:R:3 -1499.66354466=T NC1=COCCO=C1 Molecule=T 4805=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=COCCO=N1 pbc="F F F" Molecule=T -1393.53537821=T 4806=T
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
Properties=species:S:1:pos:R:3 4808=T -1458.82711095=T Molecule=T NCC1=NCN=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 4809=T -1392.31424478=T Molecule=T NCC1=NCO=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 4810=T Molecule=T -1506.06539627=T OCC1=CCO=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
Properties=species:S:1:pos:R:3 4811=T -1399.92405211=T Molecule=T pbc="F F F" OCC1=NCO=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
Properties=species:S:1:pos:R:3 4812=T Molecule=T pbc="F F F" OCC1=NCO=CO1 -1328.18591460=T
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
Properties=species:S:1:pos:R:3 4813=T -1876.22632943=T Molecule=T CCC1=CNCC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1=CNCC=N1 Molecule=T pbc="F F F" -1765.98860346=T 4814=T
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
Properties=species:S:1:pos:R:3 CN1C=CCCO=C1 Molecule=T pbc="F F F" 4815=T -1687.66600909=T
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
Properties=species:S:1:pos:R:3 CN1C=NCCO=C1 Molecule=T 4816=T pbc="F F F" -1575.78232578=T
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
Properties=species:S:1:pos:R:3 4817=T Molecule=T pbc="F F F" -1748.93791617=T CNC1=CNCC=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
Properties=species:S:1:pos:R:3 4818=T Molecule=T pbc="F F F" -1642.08497628=T CNC1=CNCC=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
Properties=species:S:1:pos:R:3 -1681.65635090=T 4819=T Molecule=T pbc="F F F" COC1=CNCC=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
Properties=species:S:1:pos:R:3 COC1=CNCC=N1 pbc="F F F" Molecule=T -1574.57939013=T 4820=T
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
Properties=species:S:1:pos:R:3 -1694.60124374=T CC1=CC=CCON1 Molecule=T pbc="F F F" 4821=T
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
Properties=species:S:1:pos:R:3 4822=T CC1=CC=CCOO1 Molecule=T pbc="F F F" -1625.12151280=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CCNO1 -1580.17677459=T Molecule=T 4823=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CN=CCON1 4824=T Molecule=T -1583.62744916=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1515.04631179=T CC1=CN=CCOO1 4825=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4826=T -1584.69735281=T CC1=NC=CCON1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 4827=T CC1=NC=CCOO1 Molecule=T pbc="F F F" -1514.20544910=T
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
Properties=species:S:1:pos:R:3 -1883.67298430=T CCC1=CC=CCN1 Molecule=T pbc="F F F" 4828=T
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
Properties=species:S:1:pos:R:3 -1815.12071236=T CCC1=CC=CCO1 Molecule=T pbc="F F F" 4829=T
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
Properties=species:S:1:pos:R:3 4830=T CCC1=CC=CNN1 Molecule=T pbc="F F F" -1761.40841185=T
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
Properties=species:S:1:pos:R:3 4831=T -1693.84760487=T CCC1=CC=CNO1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1=CC=CON1 4832=T Molecule=T -1696.20892300=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4833=T Molecule=T CCC1=CN=CCO1 pbc="F F F" -1704.77442725=T
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
Properties=species:S:1:pos:R:3 -1586.73424855=T CCC1=CN=CNO1 Molecule=T 4834=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4835=T CCC1=CN=CON1 Molecule=T -1590.08075654=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1520.99635657=T CCC1=CN=COO1 Molecule=T pbc="F F F" 4836=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1=NC=CCO1 Molecule=T -1704.68657593=T 4837=T
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
Properties=species:S:1:pos:R:3 4838=T CCC1=NC=CNO1 Molecule=T pbc="F F F" -1582.89640063=T
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
Properties=species:S:1:pos:R:3 4839=T CCC1=NC=CON1 Molecule=T -1584.26625380=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4840=T CNC1=CC=CCN1 Molecule=T pbc="F F F" -1756.71777857=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 4841=T -1689.18207197=T CNC1=CC=CCO1
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
Properties=species:S:1:pos:R:3 -1567.20301632=T Molecule=T pbc="F F F" 4842=T CNC1=CC=CNO1
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
Properties=species:S:1:pos:R:3 CNC1=CC=CON1 -1568.97196552=T Molecule=T pbc="F F F" 4843=T
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
Properties=species:S:1:pos:R:3 4844=T Molecule=T -1578.44924103=T pbc="F F F" CNC1=CN=CCO1
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
Properties=species:S:1:pos:R:3 4845=T -1459.95098041=T Molecule=T pbc="F F F" CNC1=CN=CNO1
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
Properties=species:S:1:pos:R:3 4846=T CNC1=CN=CON1 Molecule=T pbc="F F F" -1462.58652018=T
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
Properties=species:S:1:pos:R:3 -1394.46534724=T 4847=T Molecule=T pbc="F F F" CNC1=CN=COO1
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
Properties=species:S:1:pos:R:3 -1583.15179699=T 4848=T Molecule=T pbc="F F F" CNC1=NC=CCO1
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
Properties=species:S:1:pos:R:3 -1460.93993533=T Molecule=T 4849=T pbc="F F F" CNC1=NC=CNO1
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
Properties=species:S:1:pos:R:3 CNC1=NC=CON1 Molecule=T pbc="F F F" -1459.49415351=T 4850=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T COC1=CC=CCN1 4851=T -1690.66550435=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 4852=T COC1=CC=CCO1 -1621.04646631=T
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
Properties=species:S:1:pos:R:3 4853=T Molecule=T pbc="F F F" COC1=CC=CNN1 -1568.00434591=T
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
Properties=species:S:1:pos:R:3 -1499.06803818=T 4854=T Molecule=T pbc="F F F" COC1=CC=CNO1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 4855=T Molecule=T -1502.18174016=T COC1=CC=CON1
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
Properties=species:S:1:pos:R:3 4856=T Molecule=T pbc="F F F" COC1=CN=CCN1 -1578.91485305=T
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
Properties=species:S:1:pos:R:3 4857=T -1509.59199948=T Molecule=T pbc="F F F" COC1=CN=CCO1
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
Properties=species:S:1:pos:R:3 -1391.15272475=T Molecule=T pbc="F F F" COC1=CN=CNO1 4858=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1393.65586003=T Molecule=T COC1=CN=CON1 4859=T
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
Properties=species:S:1:pos:R:3 -1325.43114803=T 4860=T Molecule=T pbc="F F F" COC1=CN=COO1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 4861=T Molecule=T COC1=NC=CCN1 -1583.66133468=T
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
Properties=species:S:1:pos:R:3 4862=T Molecule=T pbc="F F F" COC1=NC=CCO1 -1514.77020762=T
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
Properties=species:S:1:pos:R:3 4863=T Molecule=T pbc="F F F" COC1=NC=CNN1 -1460.70963936=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1392.75789398=T Molecule=T COC1=NC=CNO1 4864=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T COC1=NC=CON1 -1394.40887139=T 4865=T
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
Properties=species:S:1:pos:R:3 -1573.77806054=T NC1=CC=CCON1 4866=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 NC1=CC=CCOO1 -1504.17533775=T Molecule=T 4867=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1461.96967837=T NC1=CN=CCON1 4868=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CN=CCOO1 -1392.57466121=T 4869=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1396.50098796=T NC1=NC=CCOO1 Molecule=T 4870=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OCC1=CC=CON1 4873=T -1508.83459555=T
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
Properties=species:S:1:pos:R:3 4874=T pbc="F F F" Molecule=T OCC1=CN=CON1 -1397.74973180=T
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
Properties=species:S:1:pos:R:3 4875=T -1395.96446736=T Molecule=T pbc="F F F" OCC1=NC=CON1
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 4877=T Molecule=T CCC1=CNC=ON1 -1600.95298560=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1=CNC=OO1 Molecule=T 4878=T -1532.92029150=T
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
Properties=species:S:1:pos:R:3 4881=T CCC1=COC=ON1 Molecule=T pbc="F F F" -1531.36469553=T
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
Properties=species:S:1:pos:R:3 4882=T Molecule=T -1462.43591791=T pbc="F F F" CCC1=COC=OO1
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
Properties=species:S:1:pos:R:3 4884=T Molecule=T pbc="F F F" -1406.07364491=T CNC1=CNC=OO1
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
Properties=species:S:1:pos:R:3 -1403.84598629=T Molecule=T pbc="F F F" 4886=T CNC1=COC=ON1
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
Properties=species:S:1:pos:R:3 CNC1=COC=OO1 -1336.14210715=T Molecule=T pbc="F F F" 4887=T
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
Properties=species:S:1:pos:R:3 4889=T pbc="F F F" Molecule=T -1404.16476110=T COC1=CNC=ON1
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
Properties=species:S:1:pos:R:3 -1337.70146818=T 4890=T Molecule=T pbc="F F F" COC1=CNC=OO1
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
Properties=species:S:1:pos:R:3 4893=T -1334.06944338=T Molecule=T pbc="F F F" COC1=COC=ON1
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
Properties=species:S:1:pos:R:3 -1266.93534284=T Molecule=T pbc="F F F" COC1=COC=OO1 4894=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 4896=T OCC1=CNC=ON1 -1409.35802947=T
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
Properties=species:S:1:pos:R:3 4897=T -1341.93966714=T Molecule=T pbc="F F F" OCC1=CNC=OO1
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
Properties=species:S:1:pos:R:3 4900=T pbc="F F F" Molecule=T OCC1=COC=ON1 -1339.38695862=T
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
Properties=species:S:1:pos:R:3 4901=T Molecule=T pbc="F F F" OCC1=COC=OO1 -1271.05557001=T
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
Properties=species:S:1:pos:R:3 CC1=CCCO=CN1 4902=T Molecule=T pbc="F F F" -1693.81434687=T
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
Properties=species:S:1:pos:R:3 -1623.06265424=T CC1=CCCO=CO1 4903=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NCCO=CN1 pbc="F F F" Molecule=T 4904=T -1583.14928695=T
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
Properties=species:S:1:pos:R:3 4905=T -1513.31877822=T Molecule=T pbc="F F F" CC1=NCCO=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
Properties=species:S:1:pos:R:3 -1882.43177057=T Molecule=T CCC1=CNCC=C1 pbc="F F F" 4906=T
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
Properties=species:S:1:pos:R:3 CCC1=CNCC=N1 Molecule=T pbc="F F F" 4907=T -1773.38505757=T
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
Properties=species:S:1:pos:R:3 4908=T CCC1=CNCN=C1 Molecule=T pbc="F F F" -1760.27638477=T
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
Properties=species:S:1:pos:R:3 4909=T CCC1=CNCO=C1 Molecule=T pbc="F F F" -1695.14341192=T
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
Properties=species:S:1:pos:R:3 -1590.43278936=T CCC1=CNCO=N1 Molecule=T pbc="F F F" 4910=T
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
Properties=species:S:1:pos:R:3 CCC1=COCC=C1 -1812.41614655=T Molecule=T pbc="F F F" 4911=T
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
Properties=species:S:1:pos:R:3 4912=T CCC1=COCC=N1 Molecule=T pbc="F F F" -1703.62231987=T
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
Properties=species:S:1:pos:R:3 CCC1=COCN=C1 Molecule=T 4913=T pbc="F F F" -1691.51954474=T
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
Properties=species:S:1:pos:R:3 4914=T Molecule=T CCC1=COCN=N1 pbc="F F F" -1585.93982156=T
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
Properties=species:S:1:pos:R:3 -1518.08534015=T 4915=T Molecule=T CCC1=COCO=N1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 4916=T Molecule=T pbc="F F F" -1755.97857241=T CNC1=CNCC=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
Properties=species:S:1:pos:R:3 4917=T -1649.18336339=T Molecule=T pbc="F F F" CNC1=CNCC=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
Properties=species:S:1:pos:R:3 -1633.88844759=T Molecule=T pbc="F F F" 4918=T CNC1=CNCN=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
Properties=species:S:1:pos:R:3 -1568.79438034=T CNC1=CNCO=C1 Molecule=T pbc="F F F" 4919=T
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
Properties=species:S:1:pos:R:3 -1466.49590417=T 4920=T Molecule=T pbc="F F F" CNC1=CNCO=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
Properties=species:S:1:pos:R:3 4921=T Molecule=T -1686.50762661=T pbc="F F F" CNC1=COCC=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
Properties=species:S:1:pos:R:3 4922=T Molecule=T -1580.02052474=T pbc="F F F" CNC1=COCC=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
Properties=species:S:1:pos:R:3 4923=T -1565.91850444=T Molecule=T pbc="F F F" CNC1=COCN=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
Properties=species:S:1:pos:R:3 -1462.56267482=T CNC1=COCN=N1 Molecule=T pbc="F F F" 4924=T
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
Properties=species:S:1:pos:R:3 -1394.95794217=T Molecule=T pbc="F F F" 4925=T CNC1=COCO=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
Properties=species:S:1:pos:R:3 pbc="F F F" -1688.47737883=T Molecule=T 4926=T COC1=CNCC=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
Properties=species:S:1:pos:R:3 4927=T -1581.52466493=T Molecule=T pbc="F F F" COC1=CNCC=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
Properties=species:S:1:pos:R:3 -1566.51087338=T 4928=T Molecule=T pbc="F F F" COC1=CNCN=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
Properties=species:S:1:pos:R:3 pbc="F F F" 4929=T Molecule=T COC1=CNCN=N1 -1461.88057203=T
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
Properties=species:S:1:pos:R:3 4930=T pbc="F F F" Molecule=T -1501.37476299=T COC1=CNCO=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
Properties=species:S:1:pos:R:3 4931=T -1398.30131263=T Molecule=T pbc="F F F" COC1=CNCO=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
Properties=species:S:1:pos:R:3 4932=T Molecule=T pbc="F F F" COC1=COCC=C1 -1618.37139344=T
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
Properties=species:S:1:pos:R:3 -1511.04342888=T 4933=T Molecule=T pbc="F F F" COC1=COCC=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
Properties=species:S:1:pos:R:3 4934=T Molecule=T pbc="F F F" COC1=COCN=C1 -1497.84376720=T
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
Properties=species:S:1:pos:R:3 -1393.42054398=T pbc="F F F" Molecule=T 4935=T COC1=COCN=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
Properties=species:S:1:pos:R:3 NC1=CCCO=CN1 -1571.71543691=T Molecule=T pbc="F F F" 4936=T
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
Properties=species:S:1:pos:R:3 NC1=CCCO=CO1 Molecule=T -1502.25955134=T pbc="F F F" 4937=T
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
Properties=species:S:1:pos:R:3 4938=T NC1=NCCO=CO1 -1395.54842858=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4941=T -1506.47013987=T Molecule=T pbc="F F F" OCC1=CNCO=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
Properties=species:S:1:pos:R:3 -1400.38401655=T Molecule=T pbc="F F F" OCC1=CNCO=N1 4942=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1878.34605642=T 4943=T CCN1C=CCC=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
Properties=species:S:1:pos:R:3 -1755.57131877=T 4944=T Molecule=T CCN1C=CCN=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 4945=T -1689.96018371=T Molecule=T CCN1C=CCO=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1767.79394821=T 4946=T Molecule=T CCN1C=NCC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1647.61019715=T 4947=T Molecule=T CCN1C=NCN=C1 pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1584.02466266=T 4948=T CCN1C=NCO=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 
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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
Properties=species:S:1:pos:R:3 Molecule=T N=C1NC=CNC1=O -1346.28830776=T pbc="F F F" 4949=T
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C       0.00696448       0.04235656       0.02347371 
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C       1.20847309      -1.97686793      -0.72454897 
C       0.07652957      -2.68556600      -0.79647049 
N      -1.12942869      -2.07351582      -0.46648285 
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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
Properties=species:S:1:pos:R:3 -1330.68402979=T 4950=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1278.93708894=T 4951=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 4952=T -1274.92165585=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 4953=T -1252.78625933=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N=C1OC=COC1=O Molecule=T pbc="F F F" 4954=T -1200.93515190=T
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
Properties=species:S:1:pos:R:3 -1298.00835672=T Molecule=T pbc="F F F" O=C1NC=CNC1=O 4955=T
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
Properties=species:S:1:pos:R:3 4956=T pbc="F F F" Molecule=T O=C1NC=COC1=O -1223.03666291=T
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
Properties=species:S:1:pos:R:3 -1147.88926645=T pbc="F F F" Molecule=T 4957=T 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
Properties=species:S:1:pos:R:3 CC1=CC=CC=C1C 4958=T Molecule=T -1887.70724268=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC=CC=C1N 4959=T Molecule=T pbc="F F F" -1770.02286184=T
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
Properties=species:S:1:pos:R:3 -1704.67277072=T CC1=CC=CC=C1O Molecule=T pbc="F F F" 4960=T
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
Properties=species:S:1:pos:R:3 -1769.54909219=T CC1=CC=CN=C1C pbc="F F F" 4961=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1656.37775945=T CC1=CC=CN=C1N 4962=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 4963=T CC1=CC=CN=C1O Molecule=T pbc="F F F" -1594.09995469=T
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
Properties=species:S:1:pos:R:3 -1768.70571946=T CC1=CC=NC=C1C 4964=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC=NC=C1N 4965=T Molecule=T -1650.52309611=T pbc="F F F"
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 
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H      -0.01828768      -0.62930218       3.22507519 
H      -0.28240560       0.84143073       2.48963325 
15
Properties=species:S:1:pos:R:3 4966=T CC1=CC=NC=C1O Molecule=T pbc="F F F" -1584.19220769=T
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 
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C       0.08576803      -2.13640849       1.11865113 
C       0.09212969      -0.74162453       1.19287643 
O       0.16494953      -0.17950264       2.43189348 
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H      -0.02900554       1.93028402      -0.95919247 
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H       0.13855502      -2.70874890       2.04163084 
H       0.16175955       0.77945236       2.35316430 
15
Properties=species:S:1:pos:R:3 4967=T CC1=CN=CC=C1O -1586.58992137=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1652.36358138=T CC1=CN=CN=C1C Molecule=T pbc="F F F" 4968=T
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
Properties=species:S:1:pos:R:3 -1541.20655404=T CC1=CN=CN=C1N pbc="F F F" 4969=T Molecule=T
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
Properties=species:S:1:pos:R:3 4970=T CC1=CN=CN=C1O Molecule=T pbc="F F F" -1477.67435785=T
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
Properties=species:S:1:pos:R:3 CC1=NC=CC=C1N pbc="F F F" Molecule=T 4971=T -1651.64822059=T
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
Properties=species:S:1:pos:R:3 -1586.02265281=T CC1=NC=CC=C1O pbc="F F F" 4972=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NC=CN=C1C Molecule=T -1649.39357906=T pbc="F F F" 4973=T
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
Properties=species:S:1:pos:R:3 4974=T -1536.16012289=T CC1=NC=CN=C1N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 4975=T CC1=NC=CN=C1O Molecule=T pbc="F F F" -1472.88018551=T
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
Properties=species:S:1:pos:R:3 -1533.97764496=T 4976=T CC1=NC=NC=C1N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NC=NC=C1O -1467.32547169=T 4977=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 4978=T -1651.86973143=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=CC=CC=C1O Molecule=T 4979=T pbc="F F F" -1586.33389750=T
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
Properties=species:S:1:pos:R:3 NC1=CC=CN=C1O Molecule=T 4980=T pbc="F F F" -1475.22832594=T
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
Properties=species:S:1:pos:R:3 4981=T -1467.50870445=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=CN=CN=C1N -1421.68294295=T 4982=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CN=CN=C1O 4983=T Molecule=T pbc="F F F" -1358.13066646=T
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
Properties=species:S:1:pos:R:3 -1471.76823873=T Molecule=T 4984=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 4985=T -1422.06572373=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=NC=CN=C1O -1358.93513360=T Molecule=T pbc="F F F" 4986=T
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
Properties=species:S:1:pos:R:3 NC1=NC=NC=C1O -1355.81954908=T Molecule=T pbc="F F F" 4987=T
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
Properties=species:S:1:pos:R:3 OC1=CC=CC=C1O 4988=T Molecule=T pbc="F F F" -1521.64206382=T
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
Properties=species:S:1:pos:R:3 4989=T OC1=CC=CN=C1O -1409.98993150=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CC=NC=C1O pbc="F F F" Molecule=T -1402.55206177=T 4990=T
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
Properties=species:S:1:pos:R:3 -1291.81170072=T OC1=CN=CN=C1O Molecule=T pbc="F F F" 4991=T
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
Properties=species:S:1:pos:R:3 OC1=NC=CN=C1O 4992=T -1292.44046520=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC=CNC1=O pbc="F F F" Molecule=T 4993=T -1595.18429106=T
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
Properties=species:S:1:pos:R:3 CC1=CC=COC1=N 4994=T Molecule=T pbc="F F F" -1569.46142290=T
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
Properties=species:S:1:pos:R:3 CC1=CC=COC1=O -1520.14168868=T Molecule=T pbc="F F F" 4995=T
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
Properties=species:S:1:pos:R:3 4996=T CC1=CN=CNC1=O Molecule=T -1479.91707669=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CN=COC1=O pbc="F F F" Molecule=T -1406.03975940=T 4998=T
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
Properties=species:S:1:pos:R:3 CC1=NC=CNC1=O Molecule=T pbc="F F F" -1473.06530080=T 4999=T
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
Properties=species:S:1:pos:R:3 CC1=NC=COC1=N 5000=T Molecule=T -1448.09481650=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1397.28223725=T 5001=T CC1=NC=COC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 NC1=CC=CNC1=O 5002=T Molecule=T pbc="F F F" -1478.85407565=T
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
Properties=species:S:1:pos:R:3 NC1=CC=COC1=O Molecule=T pbc="F F F" -1403.34711627=T 5004=T
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
Properties=species:S:1:pos:R:3 -1362.66755992=T Molecule=T pbc="F F F" 5005=T 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
Properties=species:S:1:pos:R:3 5007=T Molecule=T pbc="F F F" -1288.43883732=T 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
Properties=species:S:1:pos:R:3 NC1=NC=CNC1=O 5008=T Molecule=T pbc="F F F" -1363.00076745=T
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
Properties=species:S:1:pos:R:3 NC1=NC=COC1=N 5009=T -1338.79333466=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5010=T -1287.30116265=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1=CC=COC1=O -1338.67348035=T 5012=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CN=COC1=O Molecule=T 5015=T pbc="F F F" -1216.69567973=T
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
Properties=species:S:1:pos:R:3 OC1=NC=COC1=N -1268.42003024=T Molecule=T pbc="F F F" 5017=T
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
Properties=species:S:1:pos:R:3 5018=T -1217.27110591=T Molecule=T OC1=NC=COC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1585.29536933=T 5019=T CC1=CNC=CC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5021=T CC1=CNC=NC1=O Molecule=T pbc="F F F" -1470.66758712=T
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
Properties=species:S:1:pos:R:3 -1510.60793731=T CC1=COC=CC1=O 5022=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=COC=NC1=O Molecule=T 5024=T pbc="F F F" -1397.38703133=T
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
Properties=species:S:1:pos:R:3 NC1=CNC=CC1=O 5025=T Molecule=T pbc="F F F" -1468.19833736=T
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
Properties=species:S:1:pos:R:3 -1353.96337607=T NC1=CNC=NC1=O Molecule=T pbc="F F F" 5027=T
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
Properties=species:S:1:pos:R:3 5028=T -1392.79428953=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5029=T NC1=COC=NC1=N Molecule=T -1334.66683239=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=COC=NC1=O pbc="F F F" Molecule=T -1279.73590849=T 5030=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=CC1=O -1394.69752574=T Molecule=T pbc="F F F" 5031=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=NC1=O -1290.93444248=T Molecule=T 5033=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=COC=CC1=O -1319.73712711=T 5035=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5036=T -1588.91107889=T CN1C=CC=CC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5037=T -1470.71151278=T Molecule=T CN1C=CC=NC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CN1C=CN=CC1=O Molecule=T -1465.31869641=T 5038=T
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 
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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
Properties=species:S:1:pos:R:3 CN1C=NC=CC1=O Molecule=T pbc="F F F" -1474.13959701=T 5039=T
C      -0.00722798       1.44833645       0.00380111 
N      -0.00498138      -0.01110741      -0.01831396 
C      -0.14437697      -0.70615000      -1.17435690 
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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 
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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
Properties=species:S:1:pos:R:3 -1357.95245377=T CN1C=NC=NC1=O Molecule=T pbc="F F F" 5041=T
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
Properties=species:S:1:pos:R:3 -1373.46950792=T Molecule=T 5042=T pbc="F F F" 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 
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C      -0.50648699      -2.91682839      -0.37924058 
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C       1.45168713      -1.80776463       0.26932995 
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H      -0.91958479      -3.81188611      -0.85177367 
H       2.41712704      -2.13105915       0.66220533 
13
Properties=species:S:1:pos:R:3 5043=T N=C1C=CN=CC=N1 Molecule=T pbc="F F F" -1368.56050134=T
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C      -0.02581334       0.02354408       0.01369825 
C      -1.30447706      -0.66344784      -0.22520539 
C      -1.51511749      -1.98524296      -0.06298412 
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C       0.64248851      -2.85756391       0.30622680 
C       1.42480360      -1.80818280      -0.35617000 
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H       1.21948485      -3.70445191       0.68486114 
H       2.38095244      -2.14455529      -0.76885615 
13
Properties=species:S:1:pos:R:3 -1369.20809111=T 5044=T Molecule=T pbc="F F F" N=C1C=CN=CN=C1
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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 
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C       1.20915004      -0.66371973      -0.39984141 
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H       1.28485173      -3.73068930       0.60871483 
H       1.91175442      -0.01715244      -0.93596909 
13
Properties=species:S:1:pos:R:3 5045=T Molecule=T pbc="F F F" -1372.57154187=T 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 
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C      -0.68982695      -2.83087733      -0.30654021 
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Properties=species:S:1:pos:R:3 5046=T -1365.69529311=T Molecule=T pbc="F F F" N=C1C=NC=CN=C1
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Properties=species:S:1:pos:R:3 5047=T Molecule=T pbc="F F F" -1256.07942902=T N=C1C=NC=NC=N1
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Properties=species:S:1:pos:R:3 N=C1N=CC=CC=N1 Molecule=T -1372.85643117=T pbc="F F F" 5048=T
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14
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13
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13
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12
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C       1.39809300       3.05405813       0.27437267 
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11
Properties=species:S:1:pos:R:3 -1199.75292406=T pbc="F F F" Molecule=T 5059=T O=C1C=NC=NC=N1
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12
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11
Properties=species:S:1:pos:R:3 5061=T pbc="F F F" Molecule=T O=C1N=CC=NC=N1 -1199.09215659=T
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18
Properties=species:S:1:pos:R:3 CC1=CCCN=CN1 Molecule=T -1762.43376232=T pbc="F F F" 5062=T
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17
Properties=species:S:1:pos:R:3 -1693.35877499=T CC1=CCCN=CO1 Molecule=T pbc="F F F" 5063=T
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17
Properties=species:S:1:pos:R:3 -1696.66700491=T 5064=T CC1=CCCO=CN1 pbc="F F F" Molecule=T
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17
Properties=species:S:1:pos:R:3 5065=T -1639.76758381=T CC1=CNCN=CN1 pbc="F F F" Molecule=T
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16
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16
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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 
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H       0.16724901      -2.90556672       1.49544574 
H       0.03162467      -0.44509313       2.03948005 
17
Properties=species:S:1:pos:R:3 -1640.84376255=T CC1=CNNC=C1N 5068=T pbc="F F F" Molecule=T
C       0.02266388       1.52395319       0.02151674 
C       0.01757180       0.02753426       0.00997376 
C      -0.00750326      -0.79815912      -1.10063305 
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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
Properties=species:S:1:pos:R:3 5069=T -1575.08328023=T Molecule=T pbc="F F F" CC1=CNNC=C1O
C      -0.02138821       1.49971502       0.06751505 
C       0.02160818       0.00377687       0.02624420 
C      -0.00013550      -0.80672581      -1.09826604 
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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
Properties=species:S:1:pos:R:3 -1572.34169136=T 5070=T CC1=CNOC=C1N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1505.87651592=T 5071=T Molecule=T pbc="F F F" CC1=CNOC=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
Properties=species:S:1:pos:R:3 5072=T CC1=COCN=CN1 Molecule=T -1575.68066925=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5073=T CC1=COCO=CN1 Molecule=T pbc="F F F" -1508.50264304=T
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
Properties=species:S:1:pos:R:3 CC1=CONC=C1N pbc="F F F" Molecule=T -1575.20313454=T 5074=T
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
Properties=species:S:1:pos:R:3 CC1=CONC=C1O Molecule=T pbc="F F F" -1509.09626700=T 5075=T
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
Properties=species:S:1:pos:R:3 -1885.16457431=T 5076=T CC1=CNCC=C1C pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNCC=C1N -1762.33900839=T Molecule=T 5077=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1697.31835974=T CC1=CNCC=C1O 5078=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1763.58900725=T 5079=T Molecule=T pbc="F F F" CC1=CNCN=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
Properties=species:S:1:pos:R:3 CC1=CNCN=C1O 5080=T Molecule=T pbc="F F F" -1575.16485647=T
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
Properties=species:S:1:pos:R:3 -1697.93269151=T 5081=T CC1=CNCO=C1C pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5082=T CC1=CNCO=C1N -1577.21492990=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5083=T -1508.93436956=T CC1=CNCO=C1O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=COCC=C1C -1815.77206719=T Molecule=T pbc="F F F" 5084=T
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
Properties=species:S:1:pos:R:3 CC1=COCC=C1N pbc="F F F" Molecule=T -1693.14353924=T 5085=T
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 
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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
Properties=species:S:1:pos:R:3 -1627.06804718=T CC1=COCC=C1O 5086=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5087=T CC1=COCN=C1C Molecule=T pbc="F F F" -1694.44562139=T
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
Properties=species:S:1:pos:R:3 CC1=COCN=C1N -1573.26099274=T 5088=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1504.83987027=T 5089=T CC1=COCN=C1O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5090=T -1505.52511061=T CC1=COCO=C1N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 NC1=COCO=CN1 -1385.93749356=T Molecule=T pbc="F F F" 5091=T
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
Properties=species:S:1:pos:R:3 -1387.75162343=T 5092=T Molecule=T pbc="F F F" NC1=CONC=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
Properties=species:S:1:pos:R:3 -1453.60560466=T 5093=T Molecule=T pbc="F F F" NC1=CNCN=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
Properties=species:S:1:pos:R:3 NC1=CNCO=C1N 5094=T -1451.59882938=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 NC1=CNCO=C1O Molecule=T 5095=T pbc="F F F" -1386.49785951=T
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
Properties=species:S:1:pos:R:3 NC1=COCN=C1N -1451.22546124=T Molecule=T pbc="F F F" 5096=T
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
Properties=species:S:1:pos:R:3 NC1=COCN=C1O -1383.06977528=T Molecule=T pbc="F F F" 5097=T
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
Properties=species:S:1:pos:R:3 5098=T NC1=COCO=C1N -1384.32228418=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CNCO=C1O 5099=T Molecule=T pbc="F F F" -1320.13371309=T
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
Properties=species:S:1:pos:R:3 5102=T CN1C=ONC=C1C Molecule=T pbc="F F F" -1600.38508953=T
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
Properties=species:S:1:pos:R:3 5103=T CN1C=ONC=C1N -1477.63482475=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1411.27507090=T CN1C=ONC=C1O Molecule=T pbc="F F F" 5104=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN1C=OOC=C1C -1530.91665377=T 5105=T
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
Properties=species:S:1:pos:R:3 5106=T -1408.46382848=T Molecule=T CN1C=OOC=C1N pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC=CC=C1C Molecule=T 5107=T pbc="F F F" -1880.75883033=T
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 
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H      -0.03395949      -3.00543967       1.34756245 
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H       0.02634740      -1.10007763       3.23243485 
18
Properties=species:S:1:pos:R:3 -1759.59302695=T 5108=T CN1CC=CC=C1N Molecule=T pbc="F F F"
C      -0.03311830       1.42848755      -0.00647821 
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Properties=species:S:1:pos:R:3 -1694.23038564=T 5109=T Molecule=T pbc="F F F" CN1CC=CC=C1O
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16
Properties=species:S:1:pos:R:3 -1588.78306696=T CN1CC=CN=C1O Molecule=T 5110=T pbc="F F F"
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H       0.10928115      -1.00742526       2.91327899 
17
Properties=species:S:1:pos:R:3 5111=T pbc="F F F" Molecule=T CN1CN=CC=C1N -1637.60769622=T
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H      -0.37871073      -0.89435153       3.07967878 
H       0.86965045       0.10353699       2.73292508 
16
Properties=species:S:1:pos:R:3 -1572.38498952=T Molecule=T pbc="F F F" CN1CN=CC=C1O 5112=T
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C       0.11588954      -0.79863732       1.10230362 
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H       0.22830145      -2.97422163       1.35660454 
H       0.21682618      -0.87795054       2.99175963 
15
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN1CN=CN=C1O 5113=T -1466.62893618=T
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C       0.01533578      -0.80672716      -1.13084421 
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C       0.10211594      -2.07624912      -0.63390051 
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C       0.11831107      -0.79806173       1.06366064 
O       0.16242128      -0.27485815       2.30515891 
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H       0.22082831      -1.02835316       2.90604505 
15
Properties=species:S:1:pos:R:3 -1506.18650559=T 5114=T Molecule=T pbc="F F F" CN1CO=CC=C1O
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C       0.06195568      -0.79824582      -1.11491146 
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C       0.07295062      -0.81032087       1.10951578 
O       0.06488113      -0.19686426       2.32636292 
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H      -0.51995111       1.81151986      -0.87470629 
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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
Properties=species:S:1:pos:R:3 5115=T Molecule=T pbc="F F F" -1582.94848392=T CN1CO=CN=C1C
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C       0.05674047      -0.80068475      -1.10934253 
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C       0.01998356      -0.84578933       1.09365244 
C      -0.00202227      -0.35304789       2.50006636 
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H      -0.88724843       0.25920600       2.71352520 
H      -0.01545810      -1.21885998       3.16342981 
14
Properties=species:S:1:pos:R:3 5116=T Molecule=T pbc="F F F" -1400.00186329=T CN1CO=CN=C1O
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C       0.02329546      -0.76256316      -1.10628872 
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C       0.20491680      -0.79356444       1.06767371 
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H       0.64949201       1.92894788      -0.73837652 
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H       0.12346574      -2.96031321      -1.23176249 
H       0.38672984      -1.03965708       2.90242378 
19
Properties=species:S:1:pos:R:3 -1879.67574898=T 5117=T CN1C=CCC=C1C Molecule=T pbc="F F F"
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 
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H      -0.80740837      -4.01169134       1.34001729 
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H      -0.91096218       0.36752418       2.69244247 
H      -0.01237183      -1.03956170       3.25815854 
18
Properties=species:S:1:pos:R:3 -1758.63168245=T CN1C=CCC=C1N Molecule=T 5118=T pbc="F F F"
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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 
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H      -1.11028123       1.78542447      -0.22995986 
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H      -1.01310221      -0.23212434       2.78340019 
H       0.53481564      -0.68988799       3.05059111 
17
Properties=species:S:1:pos:R:3 5119=T CN1C=CCC=C1O Molecule=T -1692.84609976=T pbc="F F F"
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C       0.13005077      -3.32275267       1.59288349 
C       0.13628781      -0.80255690       1.07934017 
O       0.36697929      -0.20538446       2.28251942 
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H      -0.45134117       1.86491561      -0.84691907 
H      -0.34242052       1.85241911       0.92664264 
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H      -0.34081637      -2.95634399      -1.34810931 
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H       0.76363938      -4.10027239       1.15185242 
H       0.30164592      -0.87873184       2.96626833 
18
Properties=species:S:1:pos:R:3 5120=T CN1C=CCN=C1C Molecule=T pbc="F F F" -1757.01145300=T
C       0.01591087       1.44091705       0.01436640 
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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 
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H      -0.21729277      -1.06461717       3.23634046 
16
Properties=species:S:1:pos:R:3 -1572.13335822=T CN1C=CCN=C1O Molecule=T 5121=T pbc="F F F"
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C      -0.13926867      -0.80042890      -1.12231449 
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H       0.27255182      -1.02292997       2.91481663 
17
Properties=species:S:1:pos:R:3 pbc="F F F" CN1C=CCO=C1C Molecule=T -1692.13324900=T 5122=T
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C       0.00255516      -0.80051030      -1.10010780 
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C       0.07994714      -2.10942848       0.71639468 
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16
Properties=species:S:1:pos:R:3 -1570.41335477=T CN1C=CCO=C1N Molecule=T pbc="F F F" 5123=T
C       0.00268779       1.45429627      -0.01902495 
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C       0.13996446      -0.79818089      -1.10534053 
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15
Properties=species:S:1:pos:R:3 5124=T CN1C=CCO=C1O Molecule=T -1503.88229082=T pbc="F F F"
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C       0.19588902      -0.78705713      -1.13828160 
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C       0.20381153      -2.10745119       0.68175918 
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H       0.04458575      -0.99601363       2.94913478 
18
Properties=species:S:1:pos:R:3 5125=T CN1C=NCC=C1C Molecule=T pbc="F F F" -1769.78378073=T
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C      -0.02599303      -0.27432179       2.54318950 
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H      -0.92680169       0.32597439       2.72505055 
H      -0.02877647      -1.09212218       3.26668657 
16
Properties=species:S:1:pos:R:3 -1581.81896687=T 5126=T CN1C=NCC=C1O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CN1C=NCN=C1C Molecule=T -1649.53414119=T 5127=T
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
Properties=species:S:1:pos:R:3 5128=T CN1C=NCN=C1O Molecule=T pbc="F F F" -1462.67625403=T
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
Properties=species:S:1:pos:R:3 CN1C=NCO=C1C Molecule=T 5129=T pbc="F F F" -1586.41484623=T
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
Properties=species:S:1:pos:R:3 CN1C=NCO=C1N Molecule=T pbc="F F F" -1464.23687008=T 5130=T
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
Properties=species:S:1:pos:R:3 -1396.43447195=T CN1C=NCO=C1O Molecule=T pbc="F F F" 5131=T
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
Properties=species:S:1:pos:R:3 CN1C=CNCC1=O Molecule=T 5132=T pbc="F F F" -1594.85422107=T
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
Properties=species:S:1:pos:R:3 -1596.03519390=T 5133=T C#CCC1=CC=CN1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1523.50137437=T 5134=T Molecule=T C#CCC1=CC=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 5135=T Molecule=T C#CCC1=CN=CN1 -1482.87452882=T
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
Properties=species:S:1:pos:R:3 5136=T C#CCC1=CN=CO1 -1411.17090433=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5137=T C#CCC1=NC=CN1 -1485.12352276=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1412.20064736=T C#CCC1=NC=CO1 Molecule=T pbc="F F F" 5138=T
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
Properties=species:S:1:pos:R:3 N#CCC1=CC=CN1 pbc="F F F" Molecule=T -1513.74862221=T 5139=T
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
Properties=species:S:1:pos:R:3 N#CCC1=CC=CO1 -1441.16271940=T Molecule=T pbc="F F F" 5140=T
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
Properties=species:S:1:pos:R:3 N#CCC1=CN=CN1 -1400.01064842=T Molecule=T pbc="F F F" 5141=T
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
Properties=species:S:1:pos:R:3 5142=T Molecule=T pbc="F F F" -1328.05225508=T 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
Properties=species:S:1:pos:R:3 N#CCC1=NC=CN1 -1402.21508918=T Molecule=T 5143=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1329.04121000=T 5144=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1594.74315190=T C#CCC1=CNC=C1 5145=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5146=T -1483.91368450=T C#CCC1=CNC=N1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5147=T C#CCC1=COC=C1 Molecule=T -1521.85980960=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1412.09083321=T C#CCC1=COC=N1 Molecule=T pbc="F F F" 5148=T
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 
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H       0.48134181       0.63028958       1.71569872 
H       2.28179749       1.04362464      -1.66830728 
H       3.86376262       3.96875627       0.72198579 
14
Properties=species:S:1:pos:R:3 N#CCC1=CNC=C1 -1513.18951127=T Molecule=T pbc="F F F" 5149=T
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
Properties=species:S:1:pos:R:3 5150=T -1402.46546546=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5151=T -1439.84557702=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N#CCC1=COC=N1 5152=T Molecule=T -1329.53756999=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CCN1C=CC=C1 5153=T Molecule=T -1588.45487951=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CCN1C=CN=C1 -1475.62177438=T Molecule=T 5154=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CCN1C=CC=C1 5155=T Molecule=T pbc="F F F" -1504.63843973=T
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
Properties=species:S:1:pos:R:3 -1390.89105331=T N#CCN1C=CN=C1 Molecule=T pbc="F F F" 5156=T
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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
Properties=species:S:1:pos:R:3 -1443.16635713=T Molecule=T pbc="F F F" 5157=T 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 
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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
Properties=species:S:1:pos:R:3 5158=T N=CNC1=CN=CO1 Molecule=T pbc="F F F" -1330.66645953=T
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 
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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
Properties=species:S:1:pos:R:3 5159=T Molecule=T pbc="F F F" -1332.38771800=T 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
Properties=species:S:1:pos:R:3 5160=T Molecule=T -1445.80252441=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5161=T -1373.94453259=T Molecule=T pbc="F F F" N=COC1=CC=CO1
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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 
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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
Properties=species:S:1:pos:R:3 5162=T N=COC1=CN=CN1 Molecule=T pbc="F F F" -1331.46214153=T
N      -0.16983685       1.34197571       0.08872246 
C      -0.38988791       0.16466812      -0.29079506 
O      -0.20448310      -0.85972356       0.59518486 
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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 
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H      -0.17906985      -5.28288587       0.19435984 
H       1.01996591      -3.15508178       0.99154161 
12
Properties=species:S:1:pos:R:3 5163=T Molecule=T pbc="F F F" -1260.02709109=T N=COC1=CN=CO1
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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
Properties=species:S:1:pos:R:3 5164=T Molecule=T -1337.56969120=T pbc="F F F" 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 
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H      -3.06914497      -2.50343782       0.01381798 
12
Properties=species:S:1:pos:R:3 -1265.14192077=T Molecule=T 5165=T pbc="F F F" N=COC1=NC=CO1
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C      -0.03534265       0.04132776       0.00404816 
O      -1.16037108      -0.75411198       0.00892573 
C      -0.97637596      -2.07802471       0.00097854 
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H       0.34333946      -4.91831910      -0.02240707 
H      -2.45970489      -4.84441724      -0.00212780 
15
Properties=species:S:1:pos:R:3 pbc="F F F" -1572.22622962=T Molecule=T O=CCC1=CC=CN1 5166=T
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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 
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H       2.58353169       2.10156850      -3.10342252 
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H       0.31840862       5.68589731      -2.17213110 
H       0.19044372       4.04598867      -0.26434125 
14
Properties=species:S:1:pos:R:3 -1500.14609945=T Molecule=T pbc="F F F" O=CCC1=CC=CO1 5167=T
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C       0.09334581       0.95593009      -0.27692695 
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H       0.84671120       5.88466048      -2.63450286 
H       1.67737936       3.78395944      -4.19886133 
14
Properties=species:S:1:pos:R:3 5168=T -1460.83953382=T Molecule=T pbc="F F F" O=CCC1=CN=CN1
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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 
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H      -0.21603996       3.61039569      -0.45818611 
13
Properties=species:S:1:pos:R:3 5169=T Molecule=T pbc="F F F" O=CCC1=CN=CO1 -1387.41214081=T
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C       1.30160284       1.86023389      -0.15726464 
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14
Properties=species:S:1:pos:R:3 -1463.07911511=T 5170=T Molecule=T pbc="F F F" O=CCC1=NC=CN1
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13
Properties=species:S:1:pos:R:3 -1388.59625118=T 5171=T Molecule=T pbc="F F F" O=CCC1=NC=CO1
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14
Properties=species:S:1:pos:R:3 5172=T Molecule=T pbc="F F F" O=CNC1=CC=CN1 -1464.27452065=T
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13
Properties=species:S:1:pos:R:3 5173=T -1396.10126443=T Molecule=T pbc="F F F" O=CNC1=CC=CO1
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13
Properties=species:S:1:pos:R:3 -1350.36711931=T Molecule=T pbc="F F F" O=CNC1=CN=CN1 5174=T
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H       3.71950142       2.76332888      -0.01073993 
12
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CNC1=CN=CO1 5175=T -1279.56961848=T
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13
Properties=species:S:1:pos:R:3 -1361.77649647=T pbc="F F F" Molecule=T 5176=T O=CNC1=NC=CN1
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12
Properties=species:S:1:pos:R:3 5177=T pbc="F F F" Molecule=T -1281.29903458=T O=CNC1=NC=CO1
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13
Properties=species:S:1:pos:R:3 5178=T Molecule=T pbc="F F F" O=COC1=CC=CN1 -1395.51517058=T
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12
Properties=species:S:1:pos:R:3 5179=T Molecule=T pbc="F F F" O=COC1=CC=CO1 -1323.16897639=T
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12
Properties=species:S:1:pos:R:3 -1280.81585229=T 5180=T Molecule=T pbc="F F F" O=COC1=CN=CN1
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11
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12
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11
Properties=species:S:1:pos:R:3 5183=T pbc="F F F" Molecule=T -1213.06490994=T O=COC1=NC=CO1
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14
Properties=species:S:1:pos:R:3 N=CNC1=CNC=N1 Molecule=T pbc="F F F" 5184=T -1409.33104656=T
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14
Properties=species:S:1:pos:R:3 N=CNC1=COC=C1 -1444.90895093=T Molecule=T pbc="F F F" 5185=T
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13
Properties=species:S:1:pos:R:3 -1337.37516326=T 5186=T Molecule=T pbc="F F F" N=CNC1=COC=N1
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14
Properties=species:S:1:pos:R:3 N=COC1=CNC=C1 Molecule=T 5187=T pbc="F F F" -1444.26136115=T
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13
Properties=species:S:1:pos:R:3 5188=T N=COC1=CNC=N1 Molecule=T pbc="F F F" -1335.70849811=T
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13
Properties=species:S:1:pos:R:3 N=COC1=COC=C1 5189=T Molecule=T pbc="F F F" -1370.78815996=T
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12
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 5190=T -1262.37523152=T N=COC1=COC=N1
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15
Properties=species:S:1:pos:R:3 5191=T -1570.96556310=T Molecule=T pbc="F F F" O=CCC1=CNC=C1
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14
Properties=species:S:1:pos:R:3 -1459.79724059=T Molecule=T pbc="F F F" O=CCC1=CNC=N1 5192=T
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14
Properties=species:S:1:pos:R:3 pbc="F F F" -1497.84439471=T Molecule=T O=CCC1=COC=C1 5193=T
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13
Properties=species:S:1:pos:R:3 5194=T Molecule=T pbc="F F F" O=CCC1=COC=N1 -1387.48744195=T
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14
Properties=species:S:1:pos:R:3 5195=T pbc="F F F" Molecule=T -1467.51748959=T O=CNC1=CNC=C1
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13
Properties=species:S:1:pos:R:3 pbc="F F F" 5196=T Molecule=T O=CNC1=CNC=N1 -1358.86422503=T
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13
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12
Properties=species:S:1:pos:R:3 -1286.07375413=T pbc="F F F" Molecule=T 5198=T O=CNC1=COC=N1
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13
Properties=species:S:1:pos:R:3 -1394.55884615=T 5199=T Molecule=T pbc="F F F" O=COC1=CNC=C1
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C       1.88389702       3.86090593      -0.24268071 
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H      -1.19514507       4.29148036       0.95485214 
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H       2.29430055       6.00913915      -0.70315561 
H       2.78381683       3.33289327      -0.51507877 
12
Properties=species:S:1:pos:R:3 5200=T Molecule=T pbc="F F F" O=COC1=CNC=N1 -1285.03648098=T
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H      -0.45283289       6.09052655       0.13843576 
12
Properties=species:S:1:pos:R:3 5201=T -1320.56983217=T Molecule=T pbc="F F F" O=COC1=COC=C1
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C      -0.15462952       4.11483783       0.34786584 
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11
Properties=species:S:1:pos:R:3 5202=T -1211.18049900=T Molecule=T pbc="F F F" O=COC1=COC=N1
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C       2.07449182       4.10288553      -0.06425764 
O       1.56314199       5.37459865      -0.09090257 
C       0.23904500       5.21804742       0.08078930 
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H       3.13546464       3.98568939      -0.18339388 
H      -0.36560709       6.11070523       0.09021050 
15
Properties=species:S:1:pos:R:3 -1565.41461434=T 5203=T Molecule=T pbc="F F F" 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 
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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 
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H       2.12274677       1.13522961      -0.34779033 
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H       0.38400300       4.46079223      -0.11817108 
14
Properties=species:S:1:pos:R:3 O=CCN1C=CN=C1 pbc="F F F" Molecule=T 5204=T -1452.05502876=T
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C       0.07701310       0.96617093      -0.24151516 
C       1.25256295       1.93307355      -0.08737901 
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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 
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H       1.72762047       4.08620730      -4.14776044 
H       0.61412224       4.67233786      -0.16414946 
15
Properties=species:S:1:pos:R:3 5205=T CC#CC1=CC=CN1 -1607.76020832=T Molecule=T pbc="F F F"
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C      -0.00908269       0.01157113       0.00289588 
C       0.06323317      -1.19423414      -0.00381690 
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C       0.71677795      -4.79068053      -0.02688862 
C      -0.65993367      -4.71079732      -0.01845162 
N      -1.00277913      -3.38871410      -0.00933499 
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H      -1.93826323      -3.02121799      -0.00188424 
14
Properties=species:S:1:pos:R:3 -1534.71496858=T Molecule=T CC#CC1=CC=CO1 pbc="F F F" 5206=T
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C      -0.01452163      -0.00308843      -0.00736829 
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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 
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H      -1.45240475      -5.33941607      -0.39707106 
14
Properties=species:S:1:pos:R:3 CC#CC1=CN=CN1 Molecule=T pbc="F F F" 5207=T -1494.44454841=T
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 
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H      -1.96639256      -3.07378565      -0.00142962 
13
Properties=species:S:1:pos:R:3 -1422.31233495=T 5208=T CC#CC1=CN=CO1 Molecule=T pbc="F F F"
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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 
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C      -0.57417243      -4.62969549       0.15805039 
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H      -1.10450165       1.78583332       0.30304605 
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14
Properties=species:S:1:pos:R:3 5209=T CC#CC1=NC=CN1 Molecule=T -1493.35205442=T pbc="F F F"
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C      -0.00143133      -0.00735345       0.00242017 
C       0.06143805      -1.21202598      -0.00418644 
C       0.11497731      -2.62394491      -0.01179452 
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C       0.73948915      -4.67711733      -0.02653127 
C      -0.63326628      -4.70968428      -0.01747542 
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H      -1.96492752      -3.04380557       0.00002564 
13
Properties=species:S:1:pos:R:3 -1420.85149290=T CC#CC1=NC=CO1 Molecule=T pbc="F F F" 5210=T
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C      -0.01447600      -0.01748379       0.00265461 
C       0.05386873      -1.22103097      -0.00413667 
C       0.13504711      -2.62704878      -0.01209299 
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C       0.70442517      -4.67542154      -0.02640396 
C      -0.65067932      -4.63697843      -0.01807422 
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15
Properties=species:S:1:pos:R:3 -1606.30438636=T CC#CC1=CNC=C1 Molecule=T pbc="F F F" 5211=T
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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 
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C      -0.65005783      -4.75502101      -0.01823411 
C      -1.10910647      -3.46325787      -0.00873661 
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H       1.32664971      -5.51512189      -0.03392269 
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14
Properties=species:S:1:pos:R:3 5212=T -1492.62037838=T Molecule=T CC#CC1=CNC=N1 pbc="F F F"
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C       0.00317144       0.01090188       0.02034800 
C       0.03279328      -1.19474983       0.01818432 
C       0.06922237      -2.61016115       0.01525496 
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H      -1.23975409      -5.51403047       0.33130014 
14
Properties=species:S:1:pos:R:3 -1533.27671688=T Molecule=T 5213=T pbc="F F F" CC#CC1=COC=C1
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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 
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H      -2.15595641      -3.18662848      -0.00104655 
13
Properties=species:S:1:pos:R:3 -1420.55405342=T 5214=T Molecule=T CC#CC1=COC=N1 pbc="F F F"
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C       0.00015606       0.01026868       0.02055061 
C       0.03083155      -1.19490185       0.00819015 
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O       0.69423657      -4.71930183      -0.18308249 
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H       0.20359134       1.88116620      -0.94454485 
H      -1.04381827       1.82031222       0.30863166 
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H      -1.14721466      -5.53928344       0.31205568 
14
Properties=species:S:1:pos:R:3 5215=T NC=NC1=CC=CO1 Molecule=T -1453.29435996=T pbc="F F F"
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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 
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H      -2.09540280      -5.15611146       0.50649749 
H       0.16332104      -4.70541237      -0.98539692 
13
Properties=species:S:1:pos:R:3 5216=T -1341.22116880=T NC=NC1=CN=CO1 Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 5217=T NC=NC1=NC=CO1 Molecule=T pbc="F F F" -1343.49965568=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCN=C1NC=CO1 Molecule=T -1568.61679516=T 5218=T
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
Properties=species:S:1:pos:R:3 CCN=C1OC=CO1 Molecule=T pbc="F F F" -1498.52963505=T 5219=T
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
Properties=species:S:1:pos:R:3 CCCC1=CC=CN1 5220=T Molecule=T pbc="F F F" -1879.63119581=T
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 
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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
Properties=species:S:1:pos:R:3 -1809.30495460=T CCCC1=CC=CO1 5221=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=CN=CN1 5222=T Molecule=T -1766.99701118=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5223=T -1697.44072409=T CCCC1=CN=CO1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=NC=CN1 -1768.45220564=T Molecule=T pbc="F F F" 5224=T
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
Properties=species:S:1:pos:R:3 CCCC1=NC=CO1 pbc="F F F" Molecule=T -1698.51188275=T 5225=T
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
Properties=species:S:1:pos:R:3 -1754.52024041=T Molecule=T 5226=T pbc="F F F" 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 
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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
Properties=species:S:1:pos:R:3 -1685.35175417=T 5227=T Molecule=T CCNC1=CC=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 5228=T Molecule=T CCNC1=CN=CO1 -1573.16247375=T
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 
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C      -1.30899671      -3.96131400       0.27257510 
O      -0.71583818      -2.73736750       0.41997792 
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H      -3.75979335      -2.19148876      -0.60254087 
H      -0.69241867      -4.81930393       0.48472530 
16
Properties=species:S:1:pos:R:3 -1578.92489320=T 5229=T Molecule=T CCNC1=NC=CO1 pbc="F F F"
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 
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H      -2.13190822      -0.05644700       0.45610675 
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H      -3.53603258      -4.33739032       0.09250391 
17
Properties=species:S:1:pos:R:3 5230=T CCOC1=CC=CN1 Molecule=T pbc="F F F" -1689.86793982=T
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 
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H      -1.36222955      -5.07824935       1.23668455 
H      -0.24804296      -2.92269656       1.98678801 
16
Properties=species:S:1:pos:R:3 5231=T CCOC1=CC=CO1 -1618.81378762=T pbc="F F F" Molecule=T
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 
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H       0.52929117      -0.46091762       0.88026945 
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H      -3.03474752      -4.75211173       0.00053626 
H      -0.28284728      -4.72499938      -0.01777007 
16
Properties=species:S:1:pos:R:3 CCOC1=CN=CN1 5232=T Molecule=T -1576.46882114=T pbc="F F F"
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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 
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H      -0.51750299       1.79965550       1.07719714 
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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
Properties=species:S:1:pos:R:3 CCOC1=CN=CO1 5233=T Molecule=T pbc="F F F" -1505.83259025=T
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
Properties=species:S:1:pos:R:3 5234=T CCOC1=NC=CN1 Molecule=T pbc="F F F" -1582.46467412=T
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
Properties=species:S:1:pos:R:3 CCOC1=NC=CO1 -1511.97465294=T Molecule=T 5235=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNCC1=NC=CO1 Molecule=T pbc="F F F" 5236=T -1568.36014378=T
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
Properties=species:S:1:pos:R:3 COCC1=CC=CN1 -1685.64919366=T Molecule=T pbc="F F F" 5237=T
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
Properties=species:S:1:pos:R:3 5238=T -1612.89009823=T COCC1=CC=CO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5239=T -1569.94335017=T COCC1=CN=CN1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COCC1=CN=CO1 -1500.23708832=T Molecule=T 5240=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5241=T -1574.33026887=T Molecule=T COCC1=NC=CN1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1=NC=CO1 -1500.92107364=T Molecule=T pbc="F F F" 5242=T
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
Properties=species:S:1:pos:R:3 OCCC1=CC=CN1 Molecule=T pbc="F F F" 5243=T -1690.55129763=T
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
Properties=species:S:1:pos:R:3 -1619.99162289=T 5244=T Molecule=T OCCC1=CC=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 5245=T OCCC1=CN=CN1 Molecule=T -1577.76274567=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1507.97616260=T 5246=T Molecule=T OCCC1=CN=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCC1=NC=CN1 5247=T Molecule=T -1579.69923989=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1509.16278301=T OCCC1=NC=CO1 Molecule=T 5248=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=CNC=C1 5249=T Molecule=T pbc="F F F" -1878.38056944=T
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
Properties=species:S:1:pos:R:3 CCCC1=CNC=N1 5250=T -1767.62075559=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=COC=C1 -1806.53826535=T 5251=T Molecule=T pbc="F F F"
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 
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C       1.63279248      -2.83434855       0.50623671 
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H       1.76188142      -5.07188797       0.49969550 
H       2.39649710      -2.48853955      -0.17371078 
17
Properties=species:S:1:pos:R:3 5252=T CCCC1=COC=N1 -1696.49632234=T Molecule=T pbc="F F F"
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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 
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C       1.03699866      -4.01615377      -0.65654084 
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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
Properties=species:S:1:pos:R:3 5253=T -1753.53881560=T Molecule=T CCNC1=CNC=C1 pbc="F F F"
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C      -0.02367555       0.00589542       0.07833066 
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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 
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H       0.34433901      -0.40951452      -0.86902077 
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H       0.55454468      -4.96204626       0.78862718 
H       1.72904593      -4.63381322       2.97846127 
H       1.96893566      -1.95201528       3.34716006 
17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1645.12274962=T 5254=T CCNC1=CNC=N1
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C      -0.05333335       0.01897734      -0.10399175 
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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 
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H      -0.36575450       1.85263705       1.01195026 
H       0.29550822      -0.28489845      -1.10725780 
H       0.66839049      -0.39557920       0.61224968 
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H       0.45956093      -2.92919724       0.17389753 
H      -0.99869244      -5.01748746      -0.00053095 
H      -3.46450163      -4.44282074      -0.14329983 
17
Properties=species:S:1:pos:R:3 -1682.29264551=T Molecule=T CCNC1=COC=C1 pbc="F F F" 5255=T
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
Properties=species:S:1:pos:R:3 5256=T pbc="F F F" Molecule=T CCNC1=COC=N1 -1574.33968151=T
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 
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H      -0.72391748       1.98452855       0.74577481 
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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
Properties=species:S:1:pos:R:3 CCOC1=CNC=C1 pbc="F F F" Molecule=T 5257=T -1687.58380535=T
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 
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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
Properties=species:S:1:pos:R:3 -1579.06482782=T CCOC1=CNC=N1 5258=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1=COC=C1 5259=T Molecule=T pbc="F F F" -1615.73208862=T
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
Properties=species:S:1:pos:R:3 CCOC1=COC=N1 -1506.93386937=T Molecule=T pbc="F F F" 5260=T
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
Properties=species:S:1:pos:R:3 -1683.62359309=T COCC1=CNC=C1 Molecule=T pbc="F F F" 5261=T
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
Properties=species:S:1:pos:R:3 COCC1=CNC=N1 Molecule=T 5262=T pbc="F F F" -1572.59206764=T
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
Properties=species:S:1:pos:R:3 5263=T -1611.44682645=T COCC1=COC=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1501.03277033=T COCC1=COC=N1 5264=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCC1=CNC=C1 5265=T Molecule=T pbc="F F F" -1689.48829659=T
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
Properties=species:S:1:pos:R:3 -1579.07298544=T 5266=T Molecule=T OCCC1=CNC=N1 pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 5267=T OCCC1=COC=C1 Molecule=T -1617.40691139=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 OCCC1=COC=N1 -1507.55447624=T Molecule=T pbc="F F F" 5268=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCN1C=CC=C1 Molecule=T -1875.60635008=T 5269=T
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 
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H       1.96416223      -4.94091148       0.50880970 
H       2.59261883      -2.31433105       0.19004887 
18
Properties=species:S:1:pos:R:3 -1763.10519745=T 5270=T CCCN1C=CN=C1 Molecule=T pbc="F F F"
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C       0.66188569      -0.51710393      -1.26140058 
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H       1.77946914      -4.96477042      -0.59739396 
H      -0.93303607      -2.44924990      -2.53616691 
17
Properties=species:S:1:pos:R:3 OCCN1C=CC=C1 Molecule=T -1685.83430895=T pbc="F F F" 5271=T
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C       0.03476208       0.00809182       0.00245822 
C      -1.39498133      -0.53744263       0.01162688 
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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 
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H      -1.93031853      -0.15725366      -0.86318498 
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H      -1.37046074      -4.95337961      -1.37128190 
H      -1.35189519      -4.96731418       1.34878459 
H      -1.41330520      -2.35608632       2.10569740 
16
Properties=species:S:1:pos:R:3 -1573.18757413=T Molecule=T pbc="F F F" 5272=T OCCN1C=CN=C1
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C       0.03677267       0.01722339      -0.06169321 
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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 
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H       0.47917289      -0.32207263      -1.01080296 
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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
Properties=species:S:1:pos:R:3 CC=OC1=CC=CN1 -1587.67676777=T Molecule=T pbc="F F F" 5273=T
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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
Properties=species:S:1:pos:R:3 5274=T CC=OC1=CC=CO1 -1511.38165649=T Molecule=T pbc="F F F"
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C       0.04639881      -0.00725201       0.00365604 
O       1.13419131      -0.55182487      -0.00738956 
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C      -2.77489849      -2.38490649       0.01853573 
C      -3.34201982      -1.14447053       0.02782406 
O      -2.39429809      -0.18342660       0.02338120 
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H      -0.68695562       1.83039215      -0.86201060 
H      -0.67346664       1.82363434       0.89476231 
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H      -3.29758347      -3.32847481       0.01948789 
H      -4.36346902      -0.79842421       0.03758794 
14
Properties=species:S:1:pos:R:3 5275=T pbc="F F F" Molecule=T CC=OC1=CN=CN1 -1473.11110899=T
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 
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C      -2.66293727      -2.36335638       0.01413876 
N      -1.35482315      -2.03059605       0.00502594 
H       1.09986569       1.85077869      -0.00136435 
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H      -0.53990623      -2.62473157      -0.00379607 
13
Properties=species:S:1:pos:R:3 -1397.45480235=T 5276=T Molecule=T CC=OC1=CN=CO1 pbc="F F F"
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C       0.00436583      -2.11896749      -1.44587488 
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C       0.03127782      -1.13723048      -3.31431306 
O       0.01437847      -0.13976837      -2.41137299 
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H      -0.00474623      -2.92743632      -0.73332298 
H       0.04690048      -0.85286282      -4.35515785 
14
Properties=species:S:1:pos:R:3 CC=OC1=NC=CN1 5277=T Molecule=T -1473.76999393=T pbc="F F F"
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C      -0.00050630      -0.02303913       0.00208282 
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H      -3.01202157      -3.44257615       0.01367443 
H      -0.55448252      -2.65907272      -0.00346274 
13
Properties=species:S:1:pos:R:3 5278=T Molecule=T CC=OC1=NC=CO1 pbc="F F F" -1396.18409568=T
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C       0.03631625      -1.15683051      -3.38007223 
C       0.01992086      -2.32764830      -2.68819277 
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H       0.05687946      -0.99878822      -4.44639683 
H       0.02206189      -3.37010370      -2.95735288 
14
Properties=species:S:1:pos:R:3 NC=OC1=CC=CN1 Molecule=T pbc="F F F" 5282=T -1475.60796917=T
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C       0.01769720      -0.00134549      -0.16397342 
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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 
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H      -4.48024409      -0.98033457      -0.07167189 
H      -2.67368570       0.72822953      -0.38895870 
13
Properties=species:S:1:pos:R:3 5283=T NC=OC1=CC=CO1 Molecule=T pbc="F F F" -1405.50700386=T
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C       0.04018221      -0.03265284       0.01190460 
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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 
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H      -3.32540112      -3.33270917       0.02208675 
H      -4.38511290      -0.80041734       0.03594025 
13
Properties=species:S:1:pos:R:3 NC=OC1=CN=CN1 Molecule=T 5284=T pbc="F F F" -1361.10568885=T
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 
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H      -2.72563531       0.72014107      -0.38364114 
12
Properties=species:S:1:pos:R:3 5285=T NC=OC1=CN=CO1 Molecule=T -1291.75459735=T pbc="F F F"
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C      -3.31878963      -1.20594717       0.02576607 
O      -2.42665003      -0.19174998       0.02588745 
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H      -4.36308694      -0.93521559       0.03317728 
13
Properties=species:S:1:pos:R:3 -1369.53816109=T NC=OC1=NC=CN1 Molecule=T pbc="F F F" 5286=T
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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 
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H      -3.03302172      -3.42811931       0.01333996 
H      -0.55990993      -2.66927313      -0.00355757 
12
Properties=species:S:1:pos:R:3 -1291.47410062=T NC=OC1=NC=CO1 Molecule=T pbc="F F F" 5287=T
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C       0.04669423      -0.05240533       0.00071811 
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H      -2.91263434      -3.41488261       0.01268328 
15
Properties=species:S:1:pos:R:3 5288=T Molecule=T CC=OC1=CNC=C1 pbc="F F F" -1583.01750996=T
C      -0.01994697       1.49576567       0.00530160 
C      -0.02003436      -0.02732573       0.02718825 
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C       0.01738660      -0.17479725      -2.53560969 
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C       0.02119764      -2.40825829      -2.77316948 
C       0.00104812      -2.14949575      -1.43030900 
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14
Properties=species:S:1:pos:R:3 5289=T -1471.15076941=T Molecule=T CC=OC1=CNC=N1 pbc="F F F"
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C       0.02991770      -0.01792801       0.00359788 
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14
Properties=species:S:1:pos:R:3 CC=OC1=COC=C1 pbc="F F F" Molecule=T -1508.97641269=T 5290=T
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13
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14
Properties=species:S:1:pos:R:3 -1475.67511268=T NC=OC1=CNC=C1 Molecule=T 5293=T pbc="F F F"
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13
Properties=species:S:1:pos:R:3 -1367.14044741=T 5294=T NC=OC1=CNC=N1 Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1401.93145490=T NC=OC1=COC=C1 Molecule=T pbc="F F F" 5295=T
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
Properties=species:S:1:pos:R:3 5296=T -1293.46016809=T NC=OC1=COC=N1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5297=T CC=ON1C=CC=C1 Molecule=T pbc="F F F" -1585.38635821=T
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
Properties=species:S:1:pos:R:3 -1470.74163324=T CC=ON1C=CN=C1 Molecule=T pbc="F F F" 5298=T
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
Properties=species:S:1:pos:R:3 NC=ON1C=CC=C1 Molecule=T -1475.92988153=T pbc="F F F" 5299=T
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
Properties=species:S:1:pos:R:3 5300=T NC=ON1C=CN=C1 -1361.50227483=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=CC=CN1 5301=T Molecule=T -1879.54271697=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=CC=CO1 5302=T Molecule=T -1809.60992420=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=CN=CN1 5303=T Molecule=T pbc="F F F" -1766.95810559=T
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
Properties=species:S:1:pos:R:3 CCCC1=CN=CO1 5304=T Molecule=T pbc="F F F" -1697.73628105=T
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
Properties=species:S:1:pos:R:3 CCCC1=NC=CN1 Molecule=T 5305=T pbc="F F F" -1768.58398263=T
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
Properties=species:S:1:pos:R:3 CCCC1=NC=CO1 -1698.97121968=T Molecule=T pbc="F F F" 5306=T
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
Properties=species:S:1:pos:R:3 CCOC1=CC=CN1 -1695.16537475=T Molecule=T pbc="F F F" 5307=T
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
Properties=species:S:1:pos:R:3 5308=T -1622.47405035=T CCOC1=CC=CO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5309=T CCOC1=CN=CN1 pbc="F F F" -1582.11264131=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCOC1=CN=CO1 5310=T Molecule=T pbc="F F F" -1510.02686354=T
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
Properties=species:S:1:pos:R:3 -1583.89665073=T 5311=T CCOC1=NC=CN1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5312=T -1512.43649991=T CCOC1=NC=CO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5313=T -1749.17636977=T Molecule=T pbc="F F F" CNCC1=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
Properties=species:S:1:pos:R:3 CNCC1=CC=CO1 5314=T Molecule=T pbc="F F F" -1680.79980048=T
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
Properties=species:S:1:pos:R:3 -1568.68080112=T Molecule=T pbc="F F F" 5315=T CNCC1=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 5316=T -1573.67201144=T CNCC1=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
Properties=species:S:1:pos:R:3 CCCC1=CNC=C1 5317=T Molecule=T pbc="F F F" -1878.27012777=T
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
Properties=species:S:1:pos:R:3 CCCC1=CNC=N1 5318=T Molecule=T pbc="F F F" -1767.86548428=T
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
Properties=species:S:1:pos:R:3 CCCC1=COC=C1 5319=T Molecule=T pbc="F F F" -1806.53387278=T
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
Properties=species:S:1:pos:R:3 CCCC1=COC=N1 pbc="F F F" Molecule=T -1696.79689937=T 5320=T
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
Properties=species:S:1:pos:R:3 -1692.78711387=T CCOC1=CNC=C1 Molecule=T pbc="F F F" 5321=T
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
Properties=species:S:1:pos:R:3 -1582.77215376=T CCOC1=CNC=N1 pbc="F F F" 5322=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCOC1=COC=C1 Molecule=T 5323=T pbc="F F F" -1620.31353525=T
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
Properties=species:S:1:pos:R:3 CCOC1=COC=N1 5324=T Molecule=T -1510.63492022=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1747.70799761=T 5325=T Molecule=T pbc="F F F" CNCC1=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
Properties=species:S:1:pos:R:3 5326=T -1639.68789011=T Molecule=T pbc="F F F" CNCC1=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
Properties=species:S:1:pos:R:3 -1676.36017099=T 5327=T Molecule=T pbc="F F F" CNCC1=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
Properties=species:S:1:pos:R:3 -1568.80818554=T Molecule=T pbc="F F F" 5328=T CNCC1=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
Properties=species:S:1:pos:R:3 -1876.79108795=T CCCN1C=CC=C1 Molecule=T pbc="F F F" 5329=T
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
Properties=species:S:1:pos:R:3 5330=T CCCN1C=CN=C1 -1764.00630105=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5331=T -1727.24679636=T CC1=CN2CCC2=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CN2CCC2=N1 -1615.77162171=T 5332=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CN2CCC2=C1 5333=T Molecule=T -1604.68164687=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1495.66317180=T Molecule=T 5334=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1=CN2CCC2=C1 5335=T Molecule=T -1539.01654599=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CN2CCC2=N1 Molecule=T -1431.87934431=T pbc="F F F" 5336=T
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
Properties=species:S:1:pos:R:3 C#CC1=CC=CC=C1 pbc="F F F" Molecule=T -1604.66721415=T 5337=T
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
Properties=species:S:1:pos:R:3 C#CC1=CC=NC=C1 5338=T -1483.68213351=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5339=T C#CC1=CN=CC=C1 -1483.97016035=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C#CC1=CN=CC=N1 5340=T Molecule=T pbc="F F F" -1360.11798895=T
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
Properties=species:S:1:pos:R:3 C#CC1=CN=CN=C1 Molecule=T 5341=T pbc="F F F" -1364.92408397=T
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
Properties=species:S:1:pos:R:3 C#CC1=NC=CC=C1 Molecule=T pbc="F F F" 5342=T -1482.82997565=T
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
Properties=species:S:1:pos:R:3 C#CC1=NC=CC=N1 -1362.63304690=T Molecule=T pbc="F F F" 5343=T
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
Properties=species:S:1:pos:R:3 5344=T -1360.11798895=T C#CC1=NC=CN=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=NC=NC=C1 5345=T Molecule=T pbc="F F F" -1363.79895949=T
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
Properties=species:S:1:pos:R:3 C#CC1=NC=NC=N1 5346=T Molecule=T -1245.37600001=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1521.23669270=T 5347=T Molecule=T N#CC1=CC=CC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 5348=T -1398.58745694=T Molecule=T N#CC1=CC=NC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1399.42455457=T Molecule=T 5349=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1274.21759022=T Molecule=T N#CC1=CN=CC=N1 pbc="F F F" 5350=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1279.17052246=T Molecule=T N#CC1=CN=CN=C1 5351=T
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
Properties=species:S:1:pos:R:3 -1398.29378251=T Molecule=T 5352=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1276.86505267=T 5353=T N#CC1=NC=CC=N1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1274.21633520=T Molecule=T 5354=T pbc="F F F" N#CC1=NC=CN=C1
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11
Properties=species:S:1:pos:R:3 5355=T -1277.43859633=T Molecule=T N#CC1=NC=NC=C1 pbc="F F F"
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10
Properties=species:S:1:pos:R:3 5356=T pbc="F F F" Molecule=T N#CC1=NC=NC=N1 -1157.59056284=T
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C       1.07582340       3.41789016       0.00596461 
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H       2.01113202       3.97167560      -0.00391291 
14
Properties=species:S:1:pos:R:3 5357=T Molecule=T pbc="F F F" O=CC1=CC=CC=C1 -1581.00194955=T
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13
Properties=species:S:1:pos:R:3 -1458.45939040=T Molecule=T pbc="F F F" O=CC1=CC=NC=C1 5358=T
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C       1.24934042       3.33876731       0.01138673 
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13
Properties=species:S:1:pos:R:3 -1459.02665896=T pbc="F F F" Molecule=T O=CC1=CN=CC=C1 5359=T
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C       3.62505486       3.28789696      -0.01585783 
C       2.44833234       4.03367212       0.00325301 
C       1.23898325       3.35119498       0.01110922 
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H       0.29227933       3.88480135       0.02592965 
12
Properties=species:S:1:pos:R:3 5360=T Molecule=T pbc="F F F" O=CC1=CN=CC=N1 -1332.69582515=T
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C       3.51205761       3.39989736      -0.01219794 
C       3.54671631       2.00005101      -0.02452360 
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H       4.49539265       1.46916607      -0.03950228 
12
Properties=species:S:1:pos:R:3 -1339.25580914=T 5361=T Molecule=T pbc="F F F" O=CC1=CN=CN=C1
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C       2.50245506       1.31459364      -0.01924158 
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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 
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H       0.33947324       3.90601302       0.02503675 
13
Properties=species:S:1:pos:R:3 5362=T pbc="F F F" Molecule=T O=CC1=NC=CC=C1 -1460.52703410=T
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C       3.63943304       2.09091302      -0.43632317 
C       3.57247536       3.42401385      -0.02943754 
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C       1.23835288       3.10067116       0.37013766 
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H       2.25745224       4.97042686       0.70487549 
H       0.25250848       3.43009526       0.67617284 
12
Properties=species:S:1:pos:R:3 5363=T -1337.21326582=T pbc="F F F" O=CC1=NC=CC=N1 Molecule=T
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C       3.57134191       1.96394958      -0.02624737 
C       3.56428679       3.35696629      -0.01460882 
C       2.31886630       3.97427920       0.00399670 
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H       4.50576372       1.40730205      -0.04111711 
H       4.48326398       3.93062530      -0.01976105 
H       2.22593013       5.05779751       0.01395709 
12
Properties=species:S:1:pos:R:3 -1332.69519764=T pbc="F F F" Molecule=T O=CC1=NC=CN=C1 5364=T
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C       0.00039943       1.18092341       0.00625974 
C       1.28424008       1.94494252      -0.00151703 
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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 
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H       4.43222580       3.97853634      -0.01893287 
H       0.30883273       3.87572546       0.02473267 
12
Properties=species:S:1:pos:R:3 -1339.95924725=T Molecule=T pbc="F F F" O=CC1=NC=NC=C1 5365=T
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
Properties=species:S:1:pos:R:3 -1218.54557764=T 5366=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5368=T Molecule=T -1555.27029626=T pbc="F F F" 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 
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H       2.54291456      -0.27285621      -3.79631527 
H       1.51409555      -3.75008801      -2.02802683 
H       0.22115984      -2.61714393      -0.20486413 
14
Properties=species:S:1:pos:R:3 pbc="F F F" 5369=T Molecule=T CN=C1C=COC=N1 -1443.64702938=T
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 
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H      -0.96466522       1.74570204       0.32176692 
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H       1.08201192      -3.75596193      -2.29229857 
H       1.65733945      -0.18677604      -4.10004252 
13
Properties=species:S:1:pos:R:3 -1327.88910262=T 5371=T Molecule=T CN=C1N=COC=N1 pbc="F F F"
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N      -0.08922122      -0.01203911      -0.07374083 
C       0.61191020      -0.59408634      -0.95422178 
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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 
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H       2.67829928      -0.17906338      -3.52847626 
H       1.37651725      -3.66945946      -1.94039866 
15
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN=C1NC=NC=C1 -1518.62562580=T 5372=T
C      -0.03171712       1.44250792       0.03921557 
N      -0.02834394      -0.00556561       0.05452790 
C       0.52860383      -0.62297984      -0.91877565 
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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 
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H       0.14522195      -2.63318647      -0.21337124 
14
Properties=species:S:1:pos:R:3 5375=T -1440.93807101=T Molecule=T CN=C1OC=CC=N1 pbc="F F F"
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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 
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H       2.22536762      -2.45006825      -3.88548299 
H       1.13894372      -3.71349593      -1.95279790 
14
Properties=species:S:1:pos:R:3 pbc="F F F" 5376=T Molecule=T CN=C1OC=CN=C1 -1437.88460993=T
C      -0.16069488       1.43360481       0.07102661 
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C       0.65952869      -0.61848879       0.84676708 
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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 
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H       0.08568236      -2.61814470       0.25229324 
14
Properties=species:S:1:pos:R:3 pbc="F F F" 5377=T Molecule=T CN=C1OC=NC=C1 -1447.24014860=T
C      -0.00598076       1.45113831      -0.00668433 
N      -0.01223981      -0.00011643       0.02451851 
C       0.52691965      -0.64506558      -0.91657418 
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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 
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H      -0.52552765       1.84681283      -0.89003361 
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H       1.26372006      -3.74230030      -2.17147545 
H       0.14347719      -2.65423915      -0.21258088 
13
Properties=species:S:1:pos:R:3 -1329.18804722=T Molecule=T 5378=T pbc="F F F" 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 
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H       2.19014542      -0.05054521       3.72534458 
H       1.23347732      -3.68322497       1.97582046 
18
Properties=species:S:1:pos:R:3 5379=T CCC1=CC=CC=C1 Molecule=T pbc="F F F" -1884.81254150=T
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 
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H      -1.02095926      -0.36841469       0.03366425 
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H       2.65063712      -0.54894090      -0.32020733 
17
Properties=species:S:1:pos:R:3 5380=T -1765.24688727=T CCC1=CC=NC=C1 Molecule=T pbc="F F F"
C      -0.04199118       1.56066592       0.04909011 
C       0.00097525       0.02268998       0.00405569 
C       0.70193029      -0.49766610      -1.22758876 
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C       2.07885373      -0.72847315      -1.24459637 
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H       3.75557718      -1.36297528      -2.43627439 
H       2.67685655      -0.56566197      -0.35293360 
17
Properties=species:S:1:pos:R:3 5381=T CCC1=CN=CC=C1 -1764.81892581=T Molecule=T pbc="F F F"
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 
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C       2.12381526      -1.43135166       3.39192444 
C       0.75722298      -1.19984188       3.52163360 
C       0.05539168      -0.73371486       2.41633759 
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H       0.25704474      -1.38580945       4.46590398 
H      -1.01325125      -0.54739659       2.48132442 
16
Properties=species:S:1:pos:R:3 -1644.38981856=T 5382=T Molecule=T CCC1=CN=CC=N1 pbc="F F F"
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 
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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 
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H       2.44226454      -1.84908547       4.29576200 
H       3.59716252      -0.21260457       2.78156684 
16
Properties=species:S:1:pos:R:3 -1646.43989199=T 5383=T Molecule=T CCC1=CN=CN=C1 pbc="F F F"
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C      -0.00179105       0.02609020       0.00264456 
C      -1.40278646      -0.53015118       0.01289020 
C      -2.09574806      -0.80018555       1.19365274 
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C      -2.11547654      -0.79401225      -1.15744737 
H       1.05773734       1.93276216       0.00179927 
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H       0.54439432      -0.35181601       0.87451825 
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H      -4.93802616      -1.83690137       0.03915504 
H      -1.65363271      -0.62965092      -2.13069322 
17
Properties=species:S:1:pos:R:3 5384=T CCC1=NC=CC=C1 -1766.54457685=T Molecule=T pbc="F F F"
C      -0.21802470       1.53502263       0.07418651 
C       0.07956774       0.03056759      -0.02986736 
C       0.74628882      -0.50758117       1.21424756 
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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 
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H      -0.84488986      -0.52432333      -0.22243492 
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H       2.59768209      -1.71684975       4.33715298 
H       0.25208169      -2.51230499       3.91055240 
H      -0.92430090      -1.70364062       1.86319779 
16
Properties=species:S:1:pos:R:3 CCC1=NC=CC=N1 Molecule=T 5385=T pbc="F F F" -1649.07166671=T
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 
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H      -3.69633317      -1.38014219       2.17885133 
H      -4.95849006      -1.83133252       0.03952348 
H      -3.73220531      -1.37057333      -2.11852498 
16
Properties=species:S:1:pos:R:3 -1644.38981856=T CCC1=NC=CN=C1 Molecule=T pbc="F F F" 5386=T
C      -0.23199811       1.53104810       0.09492361 
C       0.09285441       0.03396810      -0.03458081 
C       0.76944146      -0.51328618       1.19640089 
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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 
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H      -0.86487918      -1.78088604       1.82966838 
16
Properties=species:S:1:pos:R:3 -1648.81689786=T CCC1=NC=NC=C1 Molecule=T pbc="F F F" 5387=T
C       0.13104984       1.54142765       0.14757601 
C      -0.06363035       0.02856602      -0.04781553 
C       0.69589071      -0.49033114      -1.24192387 
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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 
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H       3.28530522      -2.40491793      -2.26859806 
H       2.14449455      -1.67933922      -0.15423313 
15
Properties=species:S:1:pos:R:3 5388=T -1533.01630045=T Molecule=T CCC1=NC=NC=N1 pbc="F F F"
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C      -0.01575032      -0.00321916       0.00250892 
C      -1.41669559      -0.54465894       0.01284149 
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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 
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H      -3.74855353      -1.39987747       2.08987777 
H      -3.78319900      -1.38993899      -2.02874406 
17
Properties=species:S:1:pos:R:3 5389=T -1762.38607160=T Molecule=T pbc="F F F" 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 
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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
Properties=species:S:1:pos:R:3 -1641.96198442=T 5390=T Molecule=T pbc="F F F" CNC1=CN=CC=C1
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N      -0.11632290       0.01816415       0.09323351 
C       0.57549405      -0.67446036       1.07180519 
C       1.20373789      -0.03354175       2.15534638 
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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 
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H       1.38101461      -3.82824878       2.04640038 
H       0.18396597      -2.62200442       0.22321355 
15
Properties=species:S:1:pos:R:3 5391=T Molecule=T pbc="F F F" -1526.47137669=T CNC1=CN=CC=N1
C       0.06112292       1.44456995       0.07544203 
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C      -1.22608356      -0.67830797      -0.02078262 
C      -2.49050997      -0.04492725       0.00167348 
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C      -3.51760582      -2.07301925       0.04862520 
C      -2.27488926      -2.69603602       0.03554009 
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H       1.11522028       1.72207828       0.02016156 
H      -0.46459673       1.97637249      -0.72677612 
H      -0.33751108       1.80043835       1.03656000 
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H      -4.43911529      -2.64589949       0.07528822 
H      -2.19554584      -3.78077419       0.05429770 
15
Properties=species:S:1:pos:R:3 5392=T -1523.65887925=T Molecule=T pbc="F F F" CNC1=CN=CN=C1
C       0.03626459       1.45568859      -0.06110461 
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C      -1.20449136      -0.67865308       0.06580683 
C      -2.47206266      -0.07722873       0.07743627 
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C      -3.48169440      -2.10904850      -0.00979854 
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C      -1.21831112      -2.08297852      -0.00202122 
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H      -0.27747117      -2.63414595      -0.02578826 
16
Properties=species:S:1:pos:R:3 5393=T -1648.79368001=T Molecule=T pbc="F F F" CNC1=NC=CC=C1
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C       0.58193379      -0.63610448      -1.11348209 
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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 
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H       1.17314526       1.12899933      -2.23505776 
15
Properties=species:S:1:pos:R:3 -1535.61607218=T CNC1=NC=CC=N1 Molecule=T pbc="F F F" 5394=T
C       0.00513277       1.45156661      -0.00280678 
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C      -1.22637837      -0.69274817       0.03034045 
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C      -3.49722104      -2.10943555       0.03045510 
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15
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1526.47137669=T 5395=T CNC1=NC=CN=C1
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C       1.23786008      -2.65895035       1.96580857 
C       1.85427819      -2.01658853       3.03354696 
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C       1.24941276      -0.00603588       2.16056151 
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H       1.25701775       1.07715344       2.23582674 
15
Properties=species:S:1:pos:R:3 -1533.73856385=T Molecule=T 5396=T pbc="F F F" CNC1=NC=NC=C1
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H      -2.59485292       1.05104841       0.02682345 
14
Properties=species:S:1:pos:R:3 5397=T CNC1=NC=NC=N1 Molecule=T pbc="F F F" -1422.31296246=T
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H      -2.23917498      -3.75934090       0.00805806 
16
Properties=species:S:1:pos:R:3 -1694.60124374=T 5398=T Molecule=T pbc="F F F" COC1=CC=CC=C1
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C       0.68399833      -1.96875023       1.09223302 
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H       1.33409929      -3.71618446       2.14061299 
H       0.21674702      -2.50860681       0.27638542 
15
Properties=species:S:1:pos:R:3 -1576.19648203=T 5399=T Molecule=T pbc="F F F" COC1=CC=NC=C1
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C       0.61868513      -0.55662928      -1.07905637 
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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
Properties=species:S:1:pos:R:3 -1573.74166499=T Molecule=T pbc="F F F" COC1=CN=CC=C1 5400=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1459.40943974=T Molecule=T COC1=CN=CC=N1 5401=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 5402=T COC1=CN=CN=C1 -1454.58138188=T
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
Properties=species:S:1:pos:R:3 5403=T -1582.36552762=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5404=T Molecule=T pbc="F F F" COC1=NC=CC=N1 -1465.30928376=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 5405=T Molecule=T -1459.40943974=T 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
Properties=species:S:1:pos:R:3 5406=T -1465.75167794=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5407=T -1350.54972456=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1694.71670548=T Molecule=T pbc="F F F" OCC1=CC=CC=C1 5408=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1575.14540367=T Molecule=T OCC1=CC=NC=C1 5409=T
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
Properties=species:S:1:pos:R:3 5410=T Molecule=T pbc="F F F" OCC1=CN=CC=C1 -1574.64465112=T
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
Properties=species:S:1:pos:R:3 OCC1=CN=CC=N1 pbc="F F F" Molecule=T 5411=T -1454.16220556=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1455.75921715=T Molecule=T OCC1=CN=CN=C1 5412=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1577.01600940=T OCC1=NC=CC=C1 5413=T
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
Properties=species:S:1:pos:R:3 5414=T -1461.90818244=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5415=T pbc="F F F" Molecule=T OCC1=NC=CN=C1 -1454.16220556=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 5416=T Molecule=T -1459.21930437=T 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
Properties=species:S:1:pos:R:3 -1340.00882050=T 5417=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 5420=T O=CN1C=CNC1=O -1301.22622528=T
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
Properties=species:S:1:pos:R:3 5421=T Molecule=T pbc="F F F" O=CN1C=COC1=O -1224.08711376=T
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
Properties=species:S:1:pos:R:3 -1581.07599566=T CC1=CC=OC=CN1 Molecule=T pbc="F F F" 5422=T
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
Properties=species:S:1:pos:R:3 CC1=CC=OC=CO1 pbc="F F F" Molecule=T -1508.73858660=T 5423=T
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
Properties=species:S:1:pos:R:3 5424=T -1465.16558410=T Molecule=T pbc="F F F" CC1=CC=ON=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
Properties=species:S:1:pos:R:3 5425=T -1393.95957461=T CC1=CC=ON=CO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1460.50067870=T 5426=T Molecule=T pbc="F F F" NC1=CC=OC=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
Properties=species:S:1:pos:R:3 NC1=CC=OC=CO1 5427=T -1390.67644507=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CC=ON=CN1 Molecule=T 5428=T pbc="F F F" -1344.48170800=T
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
Properties=species:S:1:pos:R:3 5429=T -1275.60626868=T Molecule=T pbc="F F F" NC1=CC=ON=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
Properties=species:S:1:pos:R:3 OC1=CC=OC=CN1 5430=T Molecule=T -1395.24220396=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1604.83977925=T CC1=CC=CN1C#C 5431=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5432=T -1523.27170591=T CC1=CC=CN1C#N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5433=T CC1=CC=CO1C#C pbc="F F F" -1533.10791683=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CC=CO1C#N Molecule=T pbc="F F F" 5434=T -1450.06958880=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CN1C#C Molecule=T -1490.95685078=T pbc="F F F" 5435=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CN1C#N -1408.09297038=T Molecule=T pbc="F F F" 5436=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CO1C#C Molecule=T 5437=T pbc="F F F" -1420.22335592=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CO1C#N 5438=T Molecule=T pbc="F F F" -1335.80136951=T
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
Properties=species:S:1:pos:R:3 NC1=CC=CN1C#C 5439=T Molecule=T -1483.93439231=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CC=CN1C#N 5440=T Molecule=T -1402.60728260=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CC=CO1C#C 5441=T -1413.86542998=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CC=CO1C#N 5442=T Molecule=T pbc="F F F" -1331.69871260=T
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
Properties=species:S:1:pos:R:3 5443=T NC1=CN=CN1C#C Molecule=T pbc="F F F" -1369.71135371=T
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
Properties=species:S:1:pos:R:3 NC1=CN=CN1C#N -1287.23276412=T Molecule=T pbc="F F F" 5444=T
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
Properties=species:S:1:pos:R:3 NC1=CN=CO1C#C -1300.49705928=T Molecule=T pbc="F F F" 5445=T
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
Properties=species:S:1:pos:R:3 -1217.12113115=T Molecule=T 5446=T pbc="F F F" NC1=CN=CO1C#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
Properties=species:S:1:pos:R:3 OC1=CC=CN1C#C 5447=T Molecule=T pbc="F F F" -1419.16851251=T
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
Properties=species:S:1:pos:R:3 OC1=CC=CN1C#N 5448=T Molecule=T pbc="F F F" -1337.13168959=T
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
Properties=species:S:1:pos:R:3 OC1=CN=CN1C#C 5449=T Molecule=T -1304.25772352=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5450=T CC1=CNC=C1C#C Molecule=T -1604.33463413=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5451=T CC1=CNC=C1C#N -1521.10366069=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=N1C#C 5452=T Molecule=T -1492.61284827=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1408.38036972=T 5453=T Molecule=T pbc="F F F" CC1=CNC=N1C#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
Properties=species:S:1:pos:R:3 -1531.27558918=T CC1=COC=C1C#C 5454=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1446.44948667=T CC1=COC=C1C#N Molecule=T 5455=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=COC=N1C#C pbc="F F F" Molecule=T -1420.43419911=T 5456=T
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
Properties=species:S:1:pos:R:3 CC1=COC=N1C#N Molecule=T -1334.45285166=T pbc="F F F" 5457=T
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
Properties=species:S:1:pos:R:3 5458=T NC1=CNC=C1C#C Molecule=T pbc="F F F" -1483.44054236=T
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
Properties=species:S:1:pos:R:3 5459=T Molecule=T -1400.80382039=T pbc="F F F" NC1=CNC=C1C#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
Properties=species:S:1:pos:R:3 NC1=CNC=N1C#C -1374.20494902=T pbc="F F F" 5460=T Molecule=T
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
Properties=species:S:1:pos:R:3 5461=T NC1=CNC=N1C#N -1290.89930195=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1410.82389159=T 5462=T Molecule=T pbc="F F F" NC1=COC=C1C#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
Properties=species:S:1:pos:R:3 -1326.85245697=T 5463=T Molecule=T pbc="F F F" NC1=COC=C1C#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
Properties=species:S:1:pos:R:3 -1302.18945231=T Molecule=T 5464=T pbc="F F F" NC1=COC=N1C#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
Properties=species:S:1:pos:R:3 5465=T NC1=COC=N1C#N -1217.42233569=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=C1C#C Molecule=T pbc="F F F" -1417.67629499=T 5466=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=C1C#N pbc="F F F" Molecule=T -1334.05250062=T 5467=T
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
Properties=species:S:1:pos:R:3 -1308.51161021=T 5468=T Molecule=T OC1=CNC=N1C#C pbc="F F F"
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
Properties=species:S:1:pos:R:3 5469=T OC1=CNC=N1C#N Molecule=T -1224.48683729=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=COC=N1C#C -1235.27749012=T Molecule=T pbc="F F F" 5470=T
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
Properties=species:S:1:pos:R:3 OC1=COC=N1C#N -1149.52894869=T Molecule=T pbc="F F F" 5471=T
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
Properties=species:S:1:pos:R:3 5472=T -1583.72659566=T CC1=CNC=C1C=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1471.18779247=T CC1=CNC=N1C=O 5473=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=COC=C1C=O 5474=T Molecule=T -1506.48645512=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1395.11230950=T CC1=COC=N1C=O 5475=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5476=T NC1=CNC=C1C=O Molecule=T pbc="F F F" -1463.76247292=T
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
Properties=species:S:1:pos:R:3 -1354.29470107=T 5477=T Molecule=T pbc="F F F" NC1=CNC=N1C=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
Properties=species:S:1:pos:R:3 NC1=COC=C1C=O -1387.25400842=T Molecule=T pbc="F F F" 5478=T
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
Properties=species:S:1:pos:R:3 NC1=COC=N1C=O -1278.59760632=T Molecule=T pbc="F F F" 5479=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=C1C=O Molecule=T -1397.01680074=T pbc="F F F" 5480=T
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
Properties=species:S:1:pos:R:3 OC1=CNC=N1C=O pbc="F F F" Molecule=T -1289.21883159=T 5481=T
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
Properties=species:S:1:pos:R:3 OC1=COC=N1C=O Molecule=T 5482=T pbc="F F F" -1212.04395203=T
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
Properties=species:S:1:pos:R:3 5483=T CC1=CC=CN1C=O -1582.81670693=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CN=CN1C=O -1467.71766511=T Molecule=T pbc="F F F" 5484=T
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
Properties=species:S:1:pos:R:3 -1469.78217126=T 5485=T CC1=NC=CN1C=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1461.23235474=T 5486=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5487=T NC1=CN=CN1C=O Molecule=T pbc="F F F" -1345.77312248=T
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
Properties=species:S:1:pos:R:3 NC1=NC=CN1C=O -1351.42635529=T Molecule=T pbc="F F F" 5488=T
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
Properties=species:S:1:pos:R:3 -1395.65887025=T OC1=CC=CN1C=O Molecule=T pbc="F F F" 5489=T
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
Properties=species:S:1:pos:R:3 OC1=NC=CN1C=O 5490=T Molecule=T -1287.84333083=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CNC=C1C#C -1603.34191415=T Molecule=T 5491=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CNC=C1C#N pbc="F F F" Molecule=T -1521.59186306=T 5492=T
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
Properties=species:S:1:pos:R:3 -1530.32240230=T CC1=COC=C1C#C Molecule=T pbc="F F F" 5493=T
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
Properties=species:S:1:pos:R:3 5494=T -1446.90694108=T CC1=COC=C1C#N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5495=T -1481.57558422=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NC1=CNC=C1C#N 5496=T -1399.83682830=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=COC=C1C#C -1408.59999803=T 5497=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5498=T -1325.14437620=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1416.42127605=T OC1=CNC=C1C#C Molecule=T 5499=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CNC=C1C#N -1333.71176298=T Molecule=T pbc="F F F" 5500=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=C1C=O Molecule=T pbc="F F F" -1579.47459150=T 5501=T
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
Properties=species:S:1:pos:R:3 5502=T -1504.69805313=T CC1=COC=C1C=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1457.34054102=T Molecule=T 5503=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1382.52070450=T 5504=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1=CNC=C1C=O 5505=T Molecule=T pbc="F F F" -1391.03036041=T
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
Properties=species:S:1:pos:R:3 5506=T CN1C=CC=C1C#C Molecule=T pbc="F F F" -1599.04096425=T
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
Properties=species:S:1:pos:R:3 5507=T CN1C=CC=C1C#N Molecule=T -1515.78928300=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1484.41757460=T CN1C=CN=C1C#C Molecule=T pbc="F F F" 5508=T
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
Properties=species:S:1:pos:R:3 CN1C=CN=C1C#N Molecule=T -1399.45844009=T pbc="F F F" 5509=T
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
Properties=species:S:1:pos:R:3 5510=T CN1C=NC=C1C#C Molecule=T pbc="F F F" -1486.01144866=T
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
Properties=species:S:1:pos:R:3 5511=T -1401.58757971=T CN1C=NC=C1C#N Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1574.38988227=T 5512=T Molecule=T CN1C=CC=C1C=O pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1456.53670139=T 5513=T CN1C=CN=C1C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1C=NC=C1C=O Molecule=T 5514=T pbc="F F F" -1460.11413287=T
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
Properties=species:S:1:pos:R:3 5515=T Molecule=T CN=C1OC=CN1C pbc="F F F" -1566.24480936=T
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
Properties=species:S:1:pos:R:3 CC1=CCONC=C1 -1692.81221424=T Molecule=T pbc="F F F" 5516=T
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
Properties=species:S:1:pos:R:3 -1581.87356020=T CC1=CCONC=N1 pbc="F F F" 5517=T Molecule=T
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
Properties=species:S:1:pos:R:3 5518=T CC1=CCOOC=C1 Molecule=T pbc="F F F" -1622.06491418=T
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
Properties=species:S:1:pos:R:3 5519=T CC1=CCOOC=N1 -1511.53225876=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5520=T -1881.72958747=T CCC1=CCC=CN1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5521=T CCC1=CCC=CO1 Molecule=T -1811.99257765=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5522=T Molecule=T -1771.05323239=T pbc="F F F" CCC1=CCN=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
Properties=species:S:1:pos:R:3 -1702.15394771=T CCC1=CCN=CO1 5523=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5524=T CCC1=CNC=CN1 Molecule=T pbc="F F F" -1759.02387587=T
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
Properties=species:S:1:pos:R:3 CCC1=CNC=CO1 -1689.20466231=T Molecule=T 5525=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1650.71072144=T CCC1=CNN=CN1 Molecule=T pbc="F F F" 5526=T
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
Properties=species:S:1:pos:R:3 CCC1=CNN=CO1 -1581.38222028=T Molecule=T pbc="F F F" 5527=T
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
Properties=species:S:1:pos:R:3 5528=T CCC1=COC=CN1 Molecule=T pbc="F F F" -1693.91537589=T
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 
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H      -0.36111036       1.75377867       1.30182589 
H       0.42001889      -0.06258092      -1.06635807 
H       0.62353643      -0.49144481       0.62200333 
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H      -4.27243082      -1.69281937      -1.22968090 
H      -4.08487612      -1.49499690       1.47827127 
H      -1.81193056      -0.56707514       1.97999090 
16
Properties=species:S:1:pos:R:3 5529=T CCC1=COC=CO1 Molecule=T pbc="F F F" -1623.17874349=T
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 
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H      -0.47476715       1.77538651       1.24724970 
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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
Properties=species:S:1:pos:R:3 CCC1=CON=CN1 5530=T Molecule=T pbc="F F F" -1587.45902198=T
C       0.06173267       1.58418074       0.33839723 
C       0.00903015       0.10042806      -0.07006253 
C      -1.36546022      -0.47880497      -0.10283205 
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15
Properties=species:S:1:pos:R:3 5531=T -1517.07379488=T Molecule=T CCC1=CON=CO1 pbc="F F F"
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18
Properties=species:S:1:pos:R:3 -1755.19857814=T 5532=T Molecule=T pbc="F F F" CNC1=CCC=CN1
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C       1.70472449      -1.19006432       3.03246244 
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H       2.23093027      -1.03121067       3.95976693 
H       0.74261725       0.70165714       2.86705914 
17
Properties=species:S:1:pos:R:3 5533=T -1685.96483092=T Molecule=T pbc="F F F" CNC1=CCC=CO1
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16
Properties=species:S:1:pos:R:3 -1575.62984098=T CNC1=CCN=CO1 Molecule=T pbc="F F F" 5534=T
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16
Properties=species:S:1:pos:R:3 -1564.57061410=T Molecule=T pbc="F F F" 5535=T CNC1=CNC=CO1
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15
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 5536=T -1455.07836938=T CNC1=CNN=CO1
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16
Properties=species:S:1:pos:R:3 5537=T Molecule=T -1566.88926159=T pbc="F F F" CNC1=COC=CN1
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H      -4.53636027      -1.28576294       0.27418575 
H      -3.00359629       0.63412305       0.88418137 
15
Properties=species:S:1:pos:R:3 -1496.15200168=T 5538=T Molecule=T pbc="F F F" CNC1=COC=CO1
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Properties=species:S:1:pos:R:3 5539=T Molecule=T -1460.09028751=T pbc="F F F" CNC1=CON=CN1
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14
Properties=species:S:1:pos:R:3 -1389.26643129=T 5540=T Molecule=T pbc="F F F" CNC1=CON=CO1
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17
Properties=species:S:1:pos:R:3 5541=T Molecule=T pbc="F F F" COC1=CCC=CN1 -1687.16964910=T
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H       0.83812119       0.89184619       2.84649585 
16
Properties=species:S:1:pos:R:3 5542=T -1618.45485220=T Molecule=T pbc="F F F" COC1=CCC=CO1
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16
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15
Properties=species:S:1:pos:R:3 pbc="F F F" -1507.32355275=T Molecule=T COC1=CCN=CO1 5544=T
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16
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Properties=species:S:1:pos:R:3 pbc="F F F" -1454.88509646=T Molecule=T 5547=T COC1=CNN=CN1
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14
Properties=species:S:1:pos:R:3 5548=T -1385.33194692=T Molecule=T pbc="F F F" COC1=CNN=CO1
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 5550=T COC1=COC=CO1 -1428.63449285=T
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
Properties=species:S:1:pos:R:3 -1390.33319739=T 5551=T Molecule=T pbc="F F F" COC1=CON=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
Properties=species:S:1:pos:R:3 -1319.64927578=T Molecule=T pbc="F F F" COC1=CON=CO1 5552=T
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
Properties=species:S:1:pos:R:3 NC1=CCONC=C1 pbc="F F F" Molecule=T -1570.17301864=T 5553=T
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
Properties=species:S:1:pos:R:3 5554=T -1461.68165152=T Molecule=T pbc="F F F" NC1=CCONC=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
Properties=species:S:1:pos:R:3 5555=T -1501.43563140=T Molecule=T pbc="F F F" NC1=CCOOC=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
Properties=species:S:1:pos:R:3 NC1=CCOOC=N1 5556=T Molecule=T -1392.77483673=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1506.39609376=T Molecule=T 5558=T OCC1=COC=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
Properties=species:S:1:pos:R:3 -1432.45665302=T 5559=T Molecule=T pbc="F F F" OCC1=COC=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
Properties=species:S:1:pos:R:3 5560=T pbc="F F F" Molecule=T -1399.65924312=T OCC1=CON=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
Properties=species:S:1:pos:R:3 -1327.14613141=T pbc="F F F" Molecule=T 5561=T OCC1=CON=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
Properties=species:S:1:pos:R:3 CC1=CCOC=CN1 pbc="F F F" Molecule=T -1692.24118063=T 5562=T
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
Properties=species:S:1:pos:R:3 CC1=CCOC=CO1 -1621.45434747=T Molecule=T pbc="F F F" 5563=T
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
Properties=species:S:1:pos:R:3 5564=T -1582.81356938=T CC1=CCON=CN1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1512.76029479=T 5565=T CC1=CCON=CO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1881.80990869=T 5566=T Molecule=T CCC1=CCNC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1=CCNC=N1 5567=T Molecule=T pbc="F F F" -1771.41467784=T
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
Properties=species:S:1:pos:R:3 5568=T CCC1=CCOC=C1 Molecule=T pbc="F F F" -1811.80997240=T
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
Properties=species:S:1:pos:R:3 -1702.24054402=T CCC1=CCOC=N1 Molecule=T 5569=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1760.15025536=T CCC1=CNNC=C1 Molecule=T pbc="F F F" 5570=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1=CNOC=C1 Molecule=T -1690.62973631=T 5571=T
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
Properties=species:S:1:pos:R:3 CCC1=CNOC=N1 Molecule=T 5572=T pbc="F F F" -1580.19371735=T
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
Properties=species:S:1:pos:R:3 -1694.53221770=T 5573=T CCC1=CONC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1583.06771072=T CCC1=CONC=N1 5574=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1754.45874448=T 5575=T Molecule=T pbc="F F F" CNC1=CCNC=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
Properties=species:S:1:pos:R:3 5576=T Molecule=T pbc="F F F" -1645.75653418=T CNC1=CCNC=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
Properties=species:S:1:pos:R:3 5577=T -1684.26114271=T Molecule=T pbc="F F F" CNC1=CCOC=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
Properties=species:S:1:pos:R:3 -1576.32763151=T CNC1=CCOC=N1 Molecule=T pbc="F F F" 5578=T
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
Properties=species:S:1:pos:R:3 CNC1=CNNC=N1 Molecule=T pbc="F F F" 5579=T -1523.59926585=T
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
Properties=species:S:1:pos:R:3 -1564.59006689=T Molecule=T pbc="F F F" 5580=T CNC1=CNOC=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
Properties=species:S:1:pos:R:3 CNC1=CNOC=N1 Molecule=T pbc="F F F" -1455.97194286=T 5581=T
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
Properties=species:S:1:pos:R:3 -1568.85462125=T CNC1=CONC=C1 Molecule=T pbc="F F F" 5582=T
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
Properties=species:S:1:pos:R:3 CNC1=CONC=N1 Molecule=T 5583=T pbc="F F F" -1458.69721649=T
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
Properties=species:S:1:pos:R:3 5584=T -1496.51783970=T Molecule=T pbc="F F F" CNC1=COOC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 5585=T Molecule=T -1687.75825298=T COC1=CCNC=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
Properties=species:S:1:pos:R:3 5586=T Molecule=T pbc="F F F" COC1=CCNC=N1 -1580.12908387=T
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
Properties=species:S:1:pos:R:3 5587=T -1616.77877441=T Molecule=T pbc="F F F" COC1=CCOC=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T COC1=CCOC=N1 5588=T -1509.59764707=T
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 
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H       1.08534454       1.83817166      -0.04567019 
H      -0.48237034       1.84607659      -0.88356407 
H      -0.43075627       1.78177234       0.90484160 
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H       1.11064127      -3.75498864      -0.14654939 
H      -0.22791088      -2.78178050       0.48859825 
H       2.08479291      -0.80334909      -3.82393284 
16
Properties=species:S:1:pos:R:3 -1565.60788725=T Molecule=T pbc="F F F" COC1=CNNC=C1 5589=T
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 
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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 
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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
Properties=species:S:1:pos:R:3 5590=T Molecule=T pbc="F F F" COC1=CNNC=N1 -1457.61539016=T
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
Properties=species:S:1:pos:R:3 5591=T pbc="F F F" Molecule=T -1494.39560267=T COC1=CNOC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 5592=T Molecule=T -1386.41502826=T COC1=CNOC=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
Properties=species:S:1:pos:R:3 -1499.07243074=T 5593=T Molecule=T pbc="F F F" COC1=CONC=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
Properties=species:S:1:pos:R:3 -1389.92657125=T pbc="F F F" Molecule=T 5594=T COC1=CONC=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
Properties=species:S:1:pos:R:3 NC1=CCOC=CN1 5595=T Molecule=T pbc="F F F" -1573.90921002=T
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
Properties=species:S:1:pos:R:3 NC1=CCOC=CO1 Molecule=T pbc="F F F" -1504.25189390=T 5596=T
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
Properties=species:S:1:pos:R:3 -1393.16201007=T NC1=CCON=CO1 Molecule=T pbc="F F F" 5597=T
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
Properties=species:S:1:pos:R:3 -1510.66002060=T pbc="F F F" Molecule=T 5600=T OCC1=CONC=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
Properties=species:S:1:pos:R:3 5601=T -1398.32515798=T pbc="F F F" OCC1=CONC=N1 Molecule=T
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
Properties=species:S:1:pos:R:3 -1876.46729307=T CCC1=CC=CN1C Molecule=T pbc="F F F" 5602=T
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
Properties=species:S:1:pos:R:3 -1764.56603950=T CCC1=CN=CN1C Molecule=T pbc="F F F" 5603=T
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
Properties=species:S:1:pos:R:3 -1765.65351341=T 5604=T CCC1=NC=CN1C Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5605=T CN1C=CC=C1CO Molecule=T pbc="F F F" -1685.06309981=T
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
Properties=species:S:1:pos:R:3 5606=T Molecule=T CN1C=CN=C1CO pbc="F F F" -1578.11352346=T
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
Properties=species:S:1:pos:R:3 5607=T CN1C=NC=C1CO Molecule=T pbc="F F F" -1572.77969297=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 5608=T -1750.75643861=T 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
Properties=species:S:1:pos:R:3 5609=T Molecule=T pbc="F F F" COC1=CC=CN1C -1684.49583125=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 5610=T Molecule=T -1571.66523616=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 5611=T Molecule=T -1577.52993965=T 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
Properties=species:S:1:pos:R:3 5612=T CC1=CNC=C1CO -1691.07150298=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5613=T -1619.39297886=T CC1=COC=C1CO pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC1=CNC=C1C Molecule=T pbc="F F F" 5614=T -1880.79522587=T
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
Properties=species:S:1:pos:R:3 -1758.06002132=T CCC1=CNC=C1N Molecule=T pbc="F F F" 5615=T
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
Properties=species:S:1:pos:R:3 5616=T -1692.53548257=T Molecule=T CCC1=CNC=C1O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1=COC=C1C Molecule=T 5617=T -1809.47438216=T
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
Properties=species:S:1:pos:R:3 -1687.04791226=T 5618=T Molecule=T CCC1=COC=C1N pbc="F F F"
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
Properties=species:S:1:pos:R:3 5619=T Molecule=T pbc="F F F" -1754.84591782=T 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
Properties=species:S:1:pos:R:3 -1630.84753671=T CNC1=CNC=C1N Molecule=T pbc="F F F" 5620=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1566.36529118=T 5621=T 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
Properties=species:S:1:pos:R:3 -1684.05218206=T Molecule=T 5622=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1561.89616874=T CNC1=COC=C1N Molecule=T pbc="F F F" 5623=T
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
Properties=species:S:1:pos:R:3 -1687.35852945=T 5624=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 5625=T Molecule=T COC1=CNC=C1N -1563.92929942=T
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
Properties=species:S:1:pos:R:3 -1498.59991611=T 5626=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5627=T pbc="F F F" Molecule=T COC1=COC=C1C -1616.00819278=T
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
Properties=species:S:1:pos:R:3 -1493.04018222=T Molecule=T pbc="F F F" COC1=COC=C1N 5628=T
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
Properties=species:S:1:pos:R:3 NC1=CNC=C1CO pbc="F F F" Molecule=T -1568.03634890=T 5629=T
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
Properties=species:S:1:pos:R:3 -1496.65526427=T NC1=COC=C1CO 5630=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OCC1=CNC=C1O 5632=T -1503.71600081=T
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
Properties=species:S:1:pos:R:3 -1430.64754322=T Molecule=T pbc="F F F" OCC1=COC=C1O 5633=T
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
Properties=species:S:1:pos:R:3 5634=T -1878.88759709=T Molecule=T CCN1C=CC=C1C pbc="F F F"
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
Properties=species:S:1:pos:R:3 5635=T Molecule=T CCN1C=CC=C1N pbc="F F F" -1757.13883742=T
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
Properties=species:S:1:pos:R:3 5636=T Molecule=T -1692.36982007=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5637=T Molecule=T CCN1C=CN=C1C pbc="F F F" -1768.17735649=T
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
Properties=species:S:1:pos:R:3 5638=T -1586.24039859=T Molecule=T CCN1C=CN=C1O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1766.87088178=T Molecule=T 5639=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5640=T pbc="F F F" Molecule=T CCN1C=NC=C1O -1579.36603236=T
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
Properties=species:S:1:pos:R:3 5641=T -1597.12204030=T Molecule=T CCN1C=CNC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 5643=T Molecule=T CCN1C=COC1=O pbc="F F F" -1527.17795235=T
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
Properties=species:S:1:pos:R:3 C1C=CC2=CNC=C12 -1622.26634472=T Molecule=T 5644=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C=CC2=COC=C12 5645=T Molecule=T pbc="F F F" -1549.57376530=T
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
Properties=species:S:1:pos:R:3 N1C=C2NC=NC2=C1 -1393.46446964=T Molecule=T pbc="F F F" 5646=T
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
Properties=species:S:1:pos:R:3 N1C=C2OC=NC2=C1 pbc="F F F" Molecule=T -1322.81380603=T 5647=T
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
Properties=species:S:1:pos:R:3 N1C=NC2=COC=C12 -1318.87618411=T Molecule=T pbc="F F F" 5648=T
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
Properties=species:S:1:pos:R:3 5649=T -1247.21021019=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1C=CC2=C1C=CN2 -1621.36963369=T Molecule=T pbc="F F F" 5650=T
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
Properties=species:S:1:pos:R:3 C1C=CC2=C1C=CO2 -1548.52833452=T Molecule=T pbc="F F F" 5651=T
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
Properties=species:S:1:pos:R:3 C1C=CC2=C1N=CN2 5652=T Molecule=T pbc="F F F" -1506.87111842=T
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
Properties=species:S:1:pos:R:3 C1C=CC2=C1N=CO2 Molecule=T 5653=T pbc="F F F" -1434.15845870=T
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
Properties=species:S:1:pos:R:3 N1C=CC2=C1C=CN2 5654=T Molecule=T -1510.54267633=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N1C=CC2=C1C=CO2 5655=T Molecule=T pbc="F F F" -1438.11239587=T
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
Properties=species:S:1:pos:R:3 5656=T N1C=NC2=C1C=CN2 Molecule=T pbc="F F F" -1398.09862707=T
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
Properties=species:S:1:pos:R:3 5657=T Molecule=T pbc="F F F" -1325.28619334=T 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
Properties=species:S:1:pos:R:3 -1324.57083254=T Molecule=T pbc="F F F" 5658=T 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
Properties=species:S:1:pos:R:3 N1C=NC2=C1N=CN2 -1283.66035271=T Molecule=T pbc="F F F" 5659=T
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
Properties=species:S:1:pos:R:3 N1C=NC2=C1N=CO2 5660=T Molecule=T -1209.67384877=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 O1C=CC2=C1C=CO2 5661=T Molecule=T pbc="F F F" -1364.19366295=T
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
Properties=species:S:1:pos:R:3 5662=T Molecule=T pbc="F F F" -1250.22162813=T 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
Properties=species:S:1:pos:R:3 5663=T -1134.01252205=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1C=CC2=C1NC=C2 Molecule=T -1620.15603037=T pbc="F F F" 5664=T
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
Properties=species:S:1:pos:R:3 C1C=CC2=C1NC=N2 -1505.92671667=T Molecule=T pbc="F F F" 5665=T
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
Properties=species:S:1:pos:R:3 C1C=CC2=C1OC=C2 -1546.83656900=T Molecule=T 5666=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C=CC2=C1OC=N2 -1432.78170293=T 5667=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 N1C=CC2=C1NC=C2 -1506.71737860=T 5668=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1391.85741789=T N1C=CC2=C1NC=N2 5669=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5670=T N1C=CC2=C1OC=C2 -1436.18970685=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5671=T -1321.07183975=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N1C=NC2=C1NC=N2 5672=T Molecule=T pbc="F F F" -1276.82740210=T
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
Properties=species:S:1:pos:R:3 -1319.79234794=T 5673=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5674=T -1363.49900996=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 O1C=CC2=C1OC=N2 pbc="F F F" Molecule=T 5675=T -1246.87700266=T
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
Properties=species:S:1:pos:R:3 -1129.86091941=T Molecule=T pbc="F F F" 5676=T 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
Properties=species:S:1:pos:R:3 -1624.01207606=T C1C=CC2=CC=CN12 Molecule=T pbc="F F F" 5677=T
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
Properties=species:S:1:pos:R:3 5678=T C1C=CC2=CN=CN12 Molecule=T pbc="F F F" -1509.67294820=T
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
Properties=species:S:1:pos:R:3 -1510.87651137=T 5679=T Molecule=T C1C=CC2=NC=CN12 pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C=CN2C=CC=C12 pbc="F F F" Molecule=T 5680=T -1622.40941688=T
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
Properties=species:S:1:pos:R:3 C1C=CN2C=CN=C12 5681=T -1509.14395772=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C=CN2C=NC=C12 -1507.89333135=T Molecule=T pbc="F F F" 5682=T
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
Properties=species:S:1:pos:R:3 -1396.20731353=T Molecule=T pbc="F F F" 5683=T 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
Properties=species:S:1:pos:R:3 5684=T -1322.62680821=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5685=T -1752.34466508=T Molecule=T pbc="F F F" C1CC2=CC1C=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
Properties=species:S:1:pos:R:3 C1CC2=CC1C=CO2 5686=T Molecule=T -1680.14719063=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CC2=CC1N=CN2 5687=T Molecule=T -1638.90538580=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1566.98213299=T Molecule=T 5688=T pbc="F F F" C1CC2=CC1N=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
Properties=species:S:1:pos:R:3 5689=T Molecule=T -1623.80499794=T pbc="F F F" C1CC2=CN1C=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
Properties=species:S:1:pos:R:3 C1CC2=CN1C=CO2 5690=T Molecule=T pbc="F F F" -1551.12371369=T
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
Properties=species:S:1:pos:R:3 C1CC2=CN1N=CN2 -1511.55233906=T 5691=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5692=T -1438.78947858=T Molecule=T pbc="F F F" C1CC2=CN1N=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
Properties=species:S:1:pos:R:3 5693=T -1624.40238695=T Molecule=T pbc="F F F" C1CC2=CN1NC=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
Properties=species:S:1:pos:R:3 -1553.17629716=T C1CC2=CN1OC=C2 Molecule=T pbc="F F F" 5694=T
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
Properties=species:S:1:pos:R:3 C1CC2=CN1OC=N2 -1438.86854478=T Molecule=T pbc="F F F" 5695=T
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
Properties=species:S:1:pos:R:3 C1CC2=CNC=C2O1 5696=T Molecule=T pbc="F F F" -1558.10412902=T
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
Properties=species:S:1:pos:R:3 C1CC2=CNC=N2O1 -1442.66183952=T Molecule=T 5697=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CC2=CO1C=CN2 5698=T -1556.88111307=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1483.39285164=T 5699=T Molecule=T pbc="F F F" C1CC2=CO1C=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
Properties=species:S:1:pos:R:3 5700=T Molecule=T pbc="F F F" -1444.24881096=T C1CC2=CO1N=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
Properties=species:S:1:pos:R:3 C1CC2=CO1N=CO2 -1370.58108183=T Molecule=T 5701=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1486.03341149=T Molecule=T pbc="F F F" 5702=T C1CC2=CO1OC=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
Properties=species:S:1:pos:R:3 C1CC2=CO1OC=N2 -1370.68587591=T Molecule=T pbc="F F F" 5703=T
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
Properties=species:S:1:pos:R:3 5704=T -1436.12946595=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5705=T -1359.71261783=T Molecule=T C1OC2=CO1C=CN2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1285.34709817=T 5706=T Molecule=T C1OC2=CO1C=CO2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 5707=T Molecule=T -1244.25715063=T pbc="F F F" C1OC2=CO1N=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
Properties=species:S:1:pos:R:3 5708=T pbc="F F F" Molecule=T C1OC2=CO1N=CO2 -1169.39652599=T
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
Properties=species:S:1:pos:R:3 -1557.36617789=T Molecule=T 5709=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1442.65932948=T C1OCC2=C1NC=N2 Molecule=T pbc="F F F" 5710=T
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
Properties=species:S:1:pos:R:3 -1483.86411125=T Molecule=T pbc="F F F" 5711=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 5712=T -1369.20620859=T 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
Properties=species:S:1:pos:R:3 -1752.75129121=T C1CC2=CNC=C2C1 5713=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C1CC2=CNC=C2N1 5714=T Molecule=T -1626.03642161=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CC2=CNC=C2O1 5715=T -1559.49155246=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5716=T Molecule=T -1680.43961004=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5717=T -1554.36166255=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1CC2=COC=C2O1 Molecule=T -1486.90376712=T pbc="F F F" 5718=T
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
Properties=species:S:1:pos:R:3 -1365.09727658=T pbc="F F F" Molecule=T C1OC2=CNC=C2O1 5719=T
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
Properties=species:S:1:pos:R:3 5720=T Molecule=T -1292.33190607=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1558.97448466=T 5721=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5722=T C1OCC2=COC=C12 Molecule=T pbc="F F F" -1485.57470207=T
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
Properties=species:S:1:pos:R:3 C1CN2C=CC=C2C1 5723=T -1754.85909552=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CN2C=CC=C2N1 -1627.20672677=T Molecule=T pbc="F F F" 5724=T
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
Properties=species:S:1:pos:R:3 C1CN2C=CC=C2O1 -1560.36316311=T Molecule=T pbc="F F F" 5725=T
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
Properties=species:S:1:pos:R:3 C1CN2C=CN=C2C1 5726=T Molecule=T pbc="F F F" -1642.71248575=T
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
Properties=species:S:1:pos:R:3 C1CN2C=CN=C2O1 Molecule=T 5727=T pbc="F F F" -1449.46153212=T
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
Properties=species:S:1:pos:R:3 -1640.89019825=T C1CN2C=NC=C2C1 5728=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CN2C=NC=C2O1 5729=T Molecule=T pbc="F F F" -1445.24717853=T
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
Properties=species:S:1:pos:R:3 5731=T -1442.34682976=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1OC=C2CCN12 -1371.73005167=T 5732=T
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
Properties=species:S:1:pos:R:3 -1727.01210781=T CC1=C2CCN2C=C1 pbc="F F F" 5733=T Molecule=T
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
Properties=species:S:1:pos:R:3 5734=T CC1=C2CCN2C=N1 pbc="F F F" -1614.67348014=T Molecule=T
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
Properties=species:S:1:pos:R:3 5735=T NC1=C2CCN2C=C1 -1603.69269195=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=C2CCN2C=N1 5736=T Molecule=T pbc="F F F" -1493.81452890=T
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
Properties=species:S:1:pos:R:3 OC1=C2CCN2C=C1 5737=T -1537.95040741=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=C2CCN2C=N1 -1429.97673560=T Molecule=T 5738=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5739=T -1728.57837145=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5740=T NC1=CC=C2CCN12 -1605.61224341=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=CC=C2CCN12 5741=T Molecule=T pbc="F F F" -1539.96659533=T
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
Properties=species:S:1:pos:R:3 OC1=CN=C2CCN12 -1425.93180956=T 5742=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1=NC=C2CCN12 -1431.88750193=T Molecule=T 5743=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5744=T -1728.48236250=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1CC2=CN=CN12 Molecule=T 5745=T pbc="F F F" -1614.15703985=T
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
Properties=species:S:1:pos:R:3 -1615.04873081=T Molecule=T pbc="F F F" 5746=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CN2C=CC=C12 -1726.53771066=T 5747=T
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
Properties=species:S:1:pos:R:3 5748=T -1613.09341130=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5749=T Molecule=T pbc="F F F" CC1CN2C=NC=C12 -1612.19105268=T
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
Properties=species:S:1:pos:R:3 OC1CN2C=CC=C12 5750=T Molecule=T -1540.02746375=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1425.35512836=T 5751=T Molecule=T OC1CN2C=CN=C12 pbc="F F F"
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
Properties=species:S:1:pos:R:3 5752=T -1425.03070597=T Molecule=T OC1CN2C=NC=C12 pbc="F F F"
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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 
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H      -1.67131961      -1.31201394       0.75146829 
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H      -2.42632551      -1.99591502      -2.73891210 
H       1.57487791      -0.74588485      -3.05227794 
15
Properties=species:S:1:pos:R:3 5753=T -1573.72283971=T C1C2C1C1=CC=CN21 Molecule=T pbc="F F F"
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 
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H       1.87299085      -0.83817586      -4.18300630 
H       3.19289200       0.86435477      -2.54462700 
14
Properties=species:S:1:pos:R:3 -1458.63572056=T C1C2C1C1=CN=CN21 Molecule=T pbc="F F F" 5754=T
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
Properties=species:S:1:pos:R:3 -1459.61087028=T C1C2C1C1=NC=CN21 Molecule=T pbc="F F F" 5755=T
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
Properties=species:S:1:pos:R:3 C1CC1C1=CC=CN1 Molecule=T 5756=T pbc="F F F" -1737.61701784=T
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
Properties=species:S:1:pos:R:3 5757=T -1667.90950097=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1624.91694472=T 5758=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1CC1C1=CN=CO1 5759=T Molecule=T pbc="F F F" -1555.87647041=T
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
Properties=species:S:1:pos:R:3 -1627.74387487=T C1CC1C1=NC=CN1 pbc="F F F" 5760=T Molecule=T
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
Properties=species:S:1:pos:R:3 C1CC1C1=NC=CO1 Molecule=T -1557.49983740=T pbc="F F F" 5761=T
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
Properties=species:S:1:pos:R:3 -1608.71465023=T 5762=T C1CN1C1=CC=CN1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CN1C1=CC=CO1 Molecule=T 5763=T pbc="F F F" -1538.15309296=T
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
Properties=species:S:1:pos:R:3 5764=T C1CN1C1=CN=CO1 Molecule=T -1425.60550464=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5765=T C1CN1C1=NC=CN1 Molecule=T pbc="F F F" -1500.15362956=T
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
Properties=species:S:1:pos:R:3 5766=T C1CN1C1=NC=CO1 Molecule=T pbc="F F F" -1428.85851373=T
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
Properties=species:S:1:pos:R:3 5767=T Molecule=T pbc="F F F" -1611.90679089=T 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
Properties=species:S:1:pos:R:3 C1NC1C1=CC=CO1 Molecule=T pbc="F F F" 5768=T -1541.08607222=T
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
Properties=species:S:1:pos:R:3 C1NC1C1=CN=CN1 -1498.84840986=T Molecule=T pbc="F F F" 5769=T
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
Properties=species:S:1:pos:R:3 -1428.92000966=T 5770=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 5771=T -1503.60179409=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1429.24568707=T 5772=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1OC1C1=CC=CN1 5773=T Molecule=T pbc="F F F" -1548.57100517=T
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
Properties=species:S:1:pos:R:3 C1OC1C1=CC=CO1 -1477.83876533=T Molecule=T 5774=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1OC1C1=CN=CN1 5775=T Molecule=T pbc="F F F" -1434.98488867=T
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
Properties=species:S:1:pos:R:3 C1OC1C1=CN=CO1 -1365.15688998=T Molecule=T pbc="F F F" 5776=T
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
Properties=species:S:1:pos:R:3 C1OC1C1=NC=CN1 Molecule=T pbc="F F F" 5777=T -1438.84469942=T
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
Properties=species:S:1:pos:R:3 C1OC1C1=NC=CO1 5778=T Molecule=T pbc="F F F" -1365.11861190=T
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
Properties=species:S:1:pos:R:3 5779=T C1CC1C1=CNC=C1 Molecule=T pbc="F F F" -1735.85810880=T
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
Properties=species:S:1:pos:R:3 5780=T Molecule=T pbc="F F F" C1CC1C1=CNC=N1 -1624.77638259=T
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
Properties=species:S:1:pos:R:3 C1CC1C1=COC=C1 -1664.03714003=T Molecule=T 5781=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CC1C1=COC=N1 pbc="F F F" Molecule=T -1553.47436416=T 5782=T
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
Properties=species:S:1:pos:R:3 -1606.77125340=T C1CN1C1=CNC=C1 Molecule=T pbc="F F F" 5783=T
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
Properties=species:S:1:pos:R:3 5784=T C1CN1C1=CNC=N1 Molecule=T pbc="F F F" -1497.69253742=T
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
Properties=species:S:1:pos:R:3 5785=T C1CN1C1=COC=C1 Molecule=T pbc="F F F" -1534.76642436=T
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
Properties=species:S:1:pos:R:3 -1425.80630767=T 5786=T C1CN1C1=COC=N1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1NC1C1=CNC=C1 -1612.03417532=T 5787=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5788=T Molecule=T -1500.84326247=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1539.61707256=T Molecule=T 5789=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1429.14277552=T C1NC1C1=COC=N1 Molecule=T pbc="F F F" 5790=T
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
Properties=species:S:1:pos:R:3 -1549.04853987=T C1OC1C1=CNC=C1 Molecule=T pbc="F F F" 5791=T
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
Properties=species:S:1:pos:R:3 C1OC1C1=CNC=N1 pbc="F F F" Molecule=T 5792=T -1437.33051907=T
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
Properties=species:S:1:pos:R:3 C1OC1C1=COC=C1 5793=T Molecule=T pbc="F F F" -1476.02338044=T
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
Properties=species:S:1:pos:R:3 C1OC1C1=COC=N1 -1365.00628771=T 5794=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1731.01122566=T 5795=T C1CC1N1C=CC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5796=T C1CC1N1C=CN=C1 Molecule=T pbc="F F F" -1618.03065580=T
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
Properties=species:S:1:pos:R:3 5797=T -2063.17897051=T Molecule=T pbc="F F F" CC=OCCCCC=T
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
Properties=species:S:1:pos:R:3 CC=OCCCCO=T -1882.96703615=T Molecule=T pbc="F F F" 5798=T
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
Properties=species:S:1:pos:R:3 -1958.47901561=T Molecule=T pbc="F F F" 5799=T CC=ONCCCC=T
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
Properties=species:S:1:pos:R:3 CC=OOCCCC=T -1895.60884191=T 5800=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1958.03599392=T 5801=T CCCCCCN=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5802=T -1847.30630053=T Molecule=T pbc="F F F" CCCCNCN=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
Properties=species:S:1:pos:R:3 5803=T -1786.30547754=T Molecule=T pbc="F F F" CCCCOCN=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
Properties=species:S:1:pos:R:3 CCCNH3+CCO-=O -1732.34217324=T Molecule=T pbc="F F F" 5804=T
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
Properties=species:S:1:pos:R:3 -1778.97051936=T Molecule=T pbc="F F F" 5805=T CCCOCCN=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
Properties=species:S:1:pos:R:3 CCCCCCCC=T -2360.28085873=T Molecule=T 5806=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5807=T -2178.45810756=T Molecule=T CCCCCCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2176.61511225=T CCCOCCCC=T 5808=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCCCC=T 5809=T Molecule=T -2176.83474056=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5810=T -1991.41259507=T Molecule=T pbc="F F F" CCOCCCCO=T
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T 5811=T -2357.32654415=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T 5812=T Molecule=T -2176.48961035=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T 5813=T Molecule=T pbc="F F F" -1994.92664810=T
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
Properties=species:S:1:pos:R:3 5814=T -2227.00726015=T Molecule=T pbc="F F F" CC1CCCCCC1=T
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
Properties=species:S:1:pos:R:3 CC1CCCCCO1=T -2048.05097224=T Molecule=T 5815=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCOC1=T -2043.45383787=T Molecule=T pbc="F F F" 5816=T
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
Properties=species:S:1:pos:R:3 -1859.62807647=T Molecule=T CC1OCCCOC1=T pbc="F F F" 5817=T
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
Properties=species:S:1:pos:R:3 5818=T -2079.42770070=T CCC#CCCCC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5819=T Molecule=T pbc="F F F" CCC#CCCCO=T -1896.85131066=T
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
Properties=species:S:1:pos:R:3 5820=T -1998.38108773=T Molecule=T pbc="F F F" CCC#NCCCC=T
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
Properties=species:S:1:pos:R:3 5821=T CCC#NCCCO=T Molecule=T pbc="F F F" -1813.92216927=T
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
Properties=species:S:1:pos:R:3 CCCCCNC#N=T -1876.22632943=T 5822=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5823=T -1893.53178557=T Molecule=T pbc="F F F" CCCCCOC#C=T
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
Properties=species:S:1:pos:R:3 -1810.82478253=T CCCCCOC#N=T Molecule=T 5824=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCNC#N=T -1690.72198020=T 5825=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOCOC#C=T -1708.53885656=T Molecule=T pbc="F F F" 5826=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1625.72015684=T 5827=T CCCOCOC#N=T
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
Properties=species:S:1:pos:R:3 5828=T -1777.11497386=T Molecule=T CCCCC=OC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5829=T -1690.86191481=T Molecule=T pbc="F F F" CCCCC=OC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCOC=OC#C=T Molecule=T -1590.76725190=T 5830=T
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
Properties=species:S:1:pos:R:3 CCCOC=OC#N=T Molecule=T pbc="F F F" -1505.36823325=T 5831=T
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
Properties=species:S:1:pos:R:3 5832=T pbc="F F F" Molecule=T -1744.69532465=T CCCCC=OC=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
Properties=species:S:1:pos:R:3 CCCOC=OC=O -1566.25233948=T Molecule=T 5833=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5834=T Molecule=T CCCCCOC=O pbc="F F F" -1871.99942565=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 5835=T Molecule=T -1689.50021927=T CCCOCOC=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
Properties=species:S:1:pos:R:3 5836=T CCC=OCCCC=T -2052.88969775=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1870.37292110=T 5837=T CCC=OCCCO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1944.78048390=T Molecule=T pbc="F F F" 5838=T CNC=OCCCC=T
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
Properties=species:S:1:pos:R:3 CCCCC=OCO=T Molecule=T -1868.83364038=T pbc="F F F" 5839=T
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
Properties=species:S:1:pos:R:3 CCCOC=OCO=T -1692.67667220=T Molecule=T pbc="F F F" 5840=T
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
Properties=species:S:1:pos:R:3 CCC=OCCCC=T -2062.32116507=T pbc="F F F" 5841=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCC=OCCCO=T -1879.57723000=T Molecule=T 5842=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5843=T CNC=OCCCC=T Molecule=T pbc="F F F" -1954.66187551=T
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
Properties=species:S:1:pos:R:3 CNC=OCCCO=T Molecule=T 5844=T pbc="F F F" -1773.94354100=T
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
Properties=species:S:1:pos:R:3 COC=OCCCC=T 5845=T Molecule=T -1889.68891758=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5846=T COC=OCCCO=T Molecule=T pbc="F F F" -1701.61742711=T
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
Properties=species:S:1:pos:R:3 5847=T CCCCCOCO=T Molecule=T pbc="F F F" -1989.54951946=T
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
Properties=species:S:1:pos:R:3 CCCOCOCO=T -1809.48002974=T Molecule=T pbc="F F F" 5848=T
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
Properties=species:S:1:pos:R:3 CCCOCCCC=T -2170.87967570=T Molecule=T pbc="F F F" 5849=T
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T 5850=T -1988.16774361=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T -2358.74346053=T Molecule=T 5851=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T -2177.28968493=T Molecule=T pbc="F F F" 5852=T
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
Properties=species:S:1:pos:R:3 CCCOCCCC=T -2176.57055907=T Molecule=T pbc="F F F" 5853=T
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
Properties=species:S:1:pos:R:3 5854=T -1993.84544928=T CCCOCCCO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5855=T Molecule=T pbc="F F F" COCCCCCC=T -2170.46614696=T
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
Properties=species:S:1:pos:R:3 COCCCCCO=T -1987.22459688=T 5856=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2088.09611651=T CC#CCCCCC=T 5857=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5858=T -1902.93187741=T Molecule=T pbc="F F F" CC#CCCCCO=T
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
Properties=species:S:1:pos:R:3 CCCCC#CC#C=T -1810.10377415=T Molecule=T 5859=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1723.81118201=T Molecule=T 5860=T pbc="F F F" CCCCC#CC#N=T
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
Properties=species:S:1:pos:R:3 -1622.00906584=T 5861=T CCCOC#CC#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOC#CC#N=T Molecule=T pbc="F F F" -1535.03123336=T 5862=T
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
Properties=species:S:1:pos:R:3 CCCCC#CC=O pbc="F F F" Molecule=T -1777.48143939=T 5863=T
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
Properties=species:S:1:pos:R:3 5864=T CCCOC#CC=O pbc="F F F" -1589.72433117=T Molecule=T
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
Properties=species:S:1:pos:R:3 5865=T CCCCCCC#C=T Molecule=T -2079.47288139=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1998.16208692=T 5866=T Molecule=T pbc="F F F" CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 5867=T Molecule=T CCCCNCC#N=T -1870.36037091=T
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
Properties=species:S:1:pos:R:3 -1887.86223751=T pbc="F F F" Molecule=T 5868=T CCCCOCC#C=T
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
Properties=species:S:1:pos:R:3 5869=T -1805.59762866=T CCCCOCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1896.79232477=T 5870=T Molecule=T pbc="F F F" CCCOCCC#C=T
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
Properties=species:S:1:pos:R:3 -1815.57251918=T CCCOCCC#N=T Molecule=T pbc="F F F" 5871=T
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
Properties=species:S:1:pos:R:3 5872=T -2054.42144836=T Molecule=T pbc="F F F" CCCCCCC=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
Properties=species:S:1:pos:R:3 5873=T -1951.45341959=T Molecule=T CCCCCNC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCCCOC=O Molecule=T -1882.41106276=T 5874=T
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
Properties=species:S:1:pos:R:3 -1865.22420591=T Molecule=T CCCCOCC=O pbc="F F F" 5875=T
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
Properties=species:S:1:pos:R:3 5876=T CCCOCCC=O Molecule=T pbc="F F F" -1871.78293488=T
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
Properties=species:S:1:pos:R:3 -1769.16254636=T Molecule=T 5877=T pbc="F F F" CCCOCNC=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
Properties=species:S:1:pos:R:3 5878=T -1749.19896011=T Molecule=T pbc="F F F" CCCOCOC=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
Properties=species:S:1:pos:R:3 -1697.71745576=T 5879=T Molecule=T pbc="F F F" CCCOCOC=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
Properties=species:S:1:pos:R:3 5880=T Molecule=T CN=COCCCC pbc="F F F" -1931.69565645=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 5881=T Molecule=T -1894.33813524=T CCCCC#CCO=T
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
Properties=species:S:1:pos:R:3 5882=T CCCOC#CCO=T Molecule=T pbc="F F F" -1709.14001063=T
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
Properties=species:S:1:pos:R:3 5883=T CCC#CCCCC=T Molecule=T pbc="F F F" -2087.05005822=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCC#CCCCO=T -1901.71388153=T 5884=T
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
Properties=species:S:1:pos:R:3 -1927.54781886=T COC=NCCCC Molecule=T pbc="F F F" 5885=T
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T -2173.17573285=T Molecule=T 5886=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1988.09055994=T CCCCOCCO=T 5887=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T 5888=T Molecule=T pbc="F F F" -1989.92414261=T
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T 5889=T Molecule=T -2362.43007866=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5890=T -2179.29583270=T Molecule=T CCCCCCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5891=T -2174.94907461=T CCCOCCCC=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCOCCCCC=T 5892=T Molecule=T pbc="F F F" -2174.31717257=T
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
Properties=species:S:1:pos:R:3 CCOCCCCO=T 5893=T Molecule=T pbc="F F F" -1991.87506955=T
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
Properties=species:S:1:pos:R:3 5894=T -2168.46439175=T Molecule=T pbc="F F F" COCCCCCC=T
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
Properties=species:S:1:pos:R:3 COCCCCCO=T -1985.52781127=T Molecule=T 5895=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC#CCCCC#C=T -1801.35064457=T Molecule=T pbc="F F F" 5896=T
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
Properties=species:S:1:pos:R:3 -1719.49140683=T Molecule=T CC#CCCCC#N=T pbc="F F F" 5897=T
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
Properties=species:S:1:pos:R:3 5898=T -1595.42525469=T Molecule=T pbc="F F F" CC#CCCNC#N=T
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
Properties=species:S:1:pos:R:3 5899=T CC#CCCOC#C=T Molecule=T pbc="F F F" -1614.33462503=T
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
Properties=species:S:1:pos:R:3 -1531.40924870=T 5900=T Molecule=T pbc="F F F" CC#CCCOC#N=T
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
Properties=species:S:1:pos:R:3 -1779.72541325=T CC#CCCCC=O 5901=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5902=T CC#CCCOC=O -1592.34732075=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC#CC#C=T 5903=T Molecule=T pbc="F F F" -1797.59060783=T
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
Properties=species:S:1:pos:R:3 -1715.67991431=T pbc="F F F" Molecule=T CCCCC#CC#N=T 5904=T
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
Properties=species:S:1:pos:R:3 -1715.62657601=T Molecule=T CCCC#CCC#N=T pbc="F F F" 5905=T
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
Properties=species:S:1:pos:R:3 5906=T Molecule=T pbc="F F F" CCCCC#NC#N=T -1632.51796691=T
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
Properties=species:S:1:pos:R:3 -1592.58326431=T pbc="F F F" Molecule=T 5907=T CCNCC#CC#N=T
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
Properties=species:S:1:pos:R:3 CCNCC#NC#C=T 5908=T Molecule=T pbc="F F F" -1592.93404210=T
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
Properties=species:S:1:pos:R:3 -1509.02410341=T 5909=T Molecule=T CCNCC#NC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1610.80174672=T CCOCC#CC#C=T 5910=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 5911=T Molecule=T pbc="F F F" -1527.62975917=T CCOCC#CC#N=T
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
Properties=species:S:1:pos:R:3 -1528.63440183=T CCOCC#NC#C=T Molecule=T pbc="F F F" 5912=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCOCC#NC#N=T Molecule=T -1444.05240050=T 5913=T
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
Properties=species:S:1:pos:R:3 CCCCC#CC=O 5914=T Molecule=T pbc="F F F" -1774.11610611=T
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
Properties=species:S:1:pos:R:3 5915=T Molecule=T -1692.35915241=T pbc="F F F" CCCCC#NC=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
Properties=species:S:1:pos:R:3 -1589.19345815=T CCOCC#CC=O 5916=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5917=T CCOCC#NC=O Molecule=T pbc="F F F" -1506.53163580=T
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
Properties=species:S:1:pos:R:3 CCCCC=OC#C=T Molecule=T 5918=T pbc="F F F" -1770.16154143=T
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
Properties=species:S:1:pos:R:3 -1687.82916155=T 5919=T Molecule=T pbc="F F F" CCCCC=OC#N=T
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
Properties=species:S:1:pos:R:3 -1666.98204197=T 5920=T Molecule=T pbc="F F F" CCCNC=OC#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCNC=OC#N=T Molecule=T 5921=T -1583.51512497=T
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
Properties=species:S:1:pos:R:3 -1645.52686572=T pbc="F F F" Molecule=T CCCOC=NC#C=T 5922=T
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
Properties=species:S:1:pos:R:3 CCCOC=NC#N=T -1561.61190695=T Molecule=T pbc="F F F" 5923=T
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
Properties=species:S:1:pos:R:3 5924=T pbc="F F F" Molecule=T CCCOC=OC#C=T -1595.64049044=T
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
Properties=species:S:1:pos:R:3 5925=T CCCOC=OC#N=T Molecule=T pbc="F F F" -1511.12437761=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 5926=T Molecule=T -1585.44973666=T CCOCC=OC#C=T
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
Properties=species:S:1:pos:R:3 CCOCC=OC#N=T Molecule=T 5927=T pbc="F F F" -1501.52662028=T
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
Properties=species:S:1:pos:R:3 5928=T -1746.47117645=T Molecule=T pbc="F F F" CCCCC=OC=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
Properties=species:S:1:pos:R:3 CCCNC=OC=O -1642.10066402=T Molecule=T 5929=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1624.00078089=T Molecule=T CCCOC=NC=O pbc="F F F" 5930=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCOC=OC=O Molecule=T -1573.65193114=T 5931=T
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
Properties=species:S:1:pos:R:3 CCOCC=OC=O Molecule=T 5932=T pbc="F F F" -1561.45753962=T
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
Properties=species:S:1:pos:R:3 5933=T -1898.58762936=T Molecule=T pbc="F F F" CC#CCCCCO=T
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
Properties=species:S:1:pos:R:3 CC#CCCOCO=T 5934=T Molecule=T pbc="F F F" -1715.67301171=T
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
Properties=species:S:1:pos:R:3 -2085.52521022=T 5935=T Molecule=T CCCCCC#CC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5936=T -1901.35494612=T pbc="F F F" CCCCOC#CC=T Molecule=T
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
Properties=species:S:1:pos:R:3 5937=T Molecule=T pbc="F F F" COCCCC#CC=T -1891.50116493=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCCOCC#C=T -1891.97744461=T 5938=T
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
Properties=species:S:1:pos:R:3 -1810.57628878=T CCCCOCC#N=T Molecule=T pbc="F F F" 5939=T
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
Properties=species:S:1:pos:R:3 CCOCOCC#C=T Molecule=T pbc="F F F" 5940=T -1711.64000835=T
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
Properties=species:S:1:pos:R:3 -1627.25378998=T CCOCOCC#N=T Molecule=T pbc="F F F" 5941=T
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
Properties=species:S:1:pos:R:3 5942=T -2079.49107916=T Molecule=T CCCCCCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 5943=T -1998.25307579=T CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 -1895.64649248=T 5944=T Molecule=T pbc="F F F" CCCCOCC#C=T
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
Properties=species:S:1:pos:R:3 CCCCOCC#N=T 5945=T Molecule=T pbc="F F F" -1814.06022136=T
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
Properties=species:S:1:pos:R:3 5946=T -1887.94757880=T Molecule=T pbc="F F F" COCCCCC#C=T
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
Properties=species:S:1:pos:R:3 5947=T -1806.84825503=T Molecule=T COCCCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOCC=O Molecule=T pbc="F F F" 5948=T -1865.42814649=T
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
Properties=species:S:1:pos:R:3 CCCCONC=O -1762.22793922=T Molecule=T pbc="F F F" 5949=T
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
Properties=species:S:1:pos:R:3 5950=T -1744.96138867=T Molecule=T pbc="F F F" CCCCOOC=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
Properties=species:S:1:pos:R:3 5951=T Molecule=T pbc="F F F" CCCCOOC=O -1695.10701637=T
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
Properties=species:S:1:pos:R:3 -1684.37095687=T 5952=T Molecule=T pbc="F F F" CCOCOCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 5953=T Molecule=T -2052.42659576=T CCCCCCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1950.82151756=T CCCCCNC=O 5954=T
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
Properties=species:S:1:pos:R:3 5955=T CCCCCOC=O Molecule=T pbc="F F F" -1883.29898866=T
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
Properties=species:S:1:pos:R:3 -1870.49403043=T Molecule=T CCCCOCC=O pbc="F F F" 5956=T
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
Properties=species:S:1:pos:R:3 -1863.19860534=T COCCCCC=O Molecule=T pbc="F F F" 5957=T
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
Properties=species:S:1:pos:R:3 5958=T -1888.87190025=T pbc="F F F" CCCCCOC#C=T Molecule=T
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
Properties=species:S:1:pos:R:3 5959=T -1807.46823438=T Molecule=T pbc="F F F" CCCCCOC#N=T
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
Properties=species:S:1:pos:R:3 5960=T -1686.60677310=T Molecule=T pbc="F F F" CCNCCOC#N=T
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
Properties=species:S:1:pos:R:3 -1704.45627995=T 5961=T CCOCCOC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5962=T Molecule=T -1621.68903601=T pbc="F F F" CCOCCOC#N=T
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
Properties=species:S:1:pos:R:3 CCCCCCC#C=T 5963=T Molecule=T pbc="F F F" -2078.79642618=T
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
Properties=species:S:1:pos:R:3 5964=T CCCCCCC#N=T Molecule=T pbc="F F F" -1997.70588754=T
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
Properties=species:S:1:pos:R:3 CCCCCNC#N=T -1876.55953696=T Molecule=T 5965=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1894.20071066=T CCCCCOC#C=T 5966=T
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
Properties=species:S:1:pos:R:3 CCCCCOC#N=T Molecule=T pbc="F F F" -1811.76604674=T 5967=T
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
Properties=species:S:1:pos:R:3 5968=T CCNCCCC#N=T -1870.46014492=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5969=T pbc="F F F" Molecule=T CCOCCCC#C=T -1887.75305087=T
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
Properties=species:S:1:pos:R:3 5970=T Molecule=T -1805.50224722=T pbc="F F F" CCOCCCC#N=T
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
Properties=species:S:1:pos:R:3 5971=T Molecule=T pbc="F F F" COCCCCC#C=T -1887.29434145=T
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
Properties=species:S:1:pos:R:3 5972=T -1805.64406436=T COCCCCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5973=T COCCCNC#N=T Molecule=T -1683.07012974=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCOC#C=T -1701.37207091=T Molecule=T pbc="F F F" 5974=T
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
Properties=species:S:1:pos:R:3 COCCCOC#N=T Molecule=T pbc="F F F" 5975=T -1618.43728194=T
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
Properties=species:S:1:pos:R:3 CCCCCOC=O -1865.28319180=T Molecule=T 5976=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5977=T Molecule=T pbc="F F F" CCOCCOC=O -1684.95579569=T
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
Properties=species:S:1:pos:R:3 -2055.06464557=T 5978=T Molecule=T pbc="F F F" CCCCCCC=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
Properties=species:S:1:pos:R:3 5979=T Molecule=T CCCCCOC=O pbc="F F F" -1870.16772551=T
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
Properties=species:S:1:pos:R:3 5980=T Molecule=T -1866.37694081=T pbc="F F F" CCOCCCC=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
Properties=species:S:1:pos:R:3 -1863.29837935=T COCCCCC=O 5981=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 5982=T Molecule=T pbc="F F F" COCCCOC=O -1678.81812558=T
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
Properties=species:S:1:pos:R:3 CCCCOCCO=T 5983=T Molecule=T pbc="F F F" -1983.93142718=T
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
Properties=species:S:1:pos:R:3 CCOCOCCO=T Molecule=T pbc="F F F" 5984=T -1803.23066294=T
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
Properties=species:S:1:pos:R:3 -2170.62365184=T CCCCCCCO=T Molecule=T pbc="F F F" 5985=T
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
Properties=species:S:1:pos:R:3 5986=T -2168.94631903=T Molecule=T CCCCCCOC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOCCO=T -1989.03245166=T Molecule=T 5987=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1987.44485270=T CCCCOCOC=T 5988=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T -2360.14719921=T 5989=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2173.37088829=T pbc="F F F" Molecule=T 5990=T CCCCCCCO=T
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
Properties=species:S:1:pos:R:3 5991=T Molecule=T CCCCCCOC=T pbc="F F F" -2170.79056935=T
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
Properties=species:S:1:pos:R:3 CCCCCOCC=T Molecule=T pbc="F F F" -2178.37904136=T 5992=T
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
Properties=species:S:1:pos:R:3 CCCCCOCO=T Molecule=T pbc="F F F" 5993=T -1992.14678115=T
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
Properties=species:S:1:pos:R:3 5994=T Molecule=T pbc="F F F" CCOCCCCC=T -2174.10256433=T
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
Properties=species:S:1:pos:R:3 5995=T CCOCCCCO=T -1986.03672145=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCCCO=T 5996=T Molecule=T pbc="F F F" -1981.71129868=T
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
Properties=species:S:1:pos:R:3 COCCCCCO=T 5997=T Molecule=T pbc="F F F" -1980.97899513=T
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
Properties=species:S:1:pos:R:3 COCCCCOC=T Molecule=T 5998=T pbc="F F F" -1978.16022260=T
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
Properties=species:S:1:pos:R:3 5999=T -1799.18322686=T COCCCOCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1776.00930217=T pbc="F F F" Molecule=T CC=OCCCC#C=T 6000=T
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
Properties=species:S:1:pos:R:3 -1693.88964800=T CC=OCCCC#N=T Molecule=T pbc="F F F" 6001=T
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
Properties=species:S:1:pos:R:3 -1592.65040782=T CC=OCCOC#C=T 6002=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC=OCCOC#N=T Molecule=T -1507.44779963=T pbc="F F F" 6003=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 6004=T Molecule=T CCCC#CCN=O -1676.17819324=T
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
Properties=species:S:1:pos:R:3 CCCC#NCN=O -1593.96127510=T 6005=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6007=T Molecule=T pbc="F F F" -1470.55212538=T CCNC#NCN=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
Properties=species:S:1:pos:R:3 -1489.26257521=T Molecule=T pbc="F F F" 6008=T CCOC#CCN=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
Properties=species:S:1:pos:R:3 6010=T -1404.77972038=T CCOC#NCN=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6011=T -1754.89988364=T CC=OCCCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1573.95439070=T 6012=T Molecule=T pbc="F F F" CC=OCCOC=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
Properties=species:S:1:pos:R:3 -1650.28966259=T 6013=T CCCC=OCN=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1464.22682993=T Molecule=T 6014=T pbc="F F F" CCOC=OCN=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
Properties=species:S:1:pos:R:3 6015=T CCCCCCC#C=T Molecule=T -2078.24045279=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1997.31243910=T CCCCCCC#N=T Molecule=T pbc="F F F" 6016=T
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
Properties=species:S:1:pos:R:3 CCCCCNC#N=T -1874.37831404=T Molecule=T pbc="F F F" 6017=T
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
Properties=species:S:1:pos:R:3 6018=T Molecule=T pbc="F F F" CCCCCOC#C=T -1894.28793448=T
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
Properties=species:S:1:pos:R:3 6019=T -1812.05909366=T Molecule=T pbc="F F F" CCCCCOC#N=T
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
Properties=species:S:1:pos:R:3 6020=T -1751.00053980=T Molecule=T pbc="F F F" CCNCCNC#N=T
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
Properties=species:S:1:pos:R:3 6021=T -1894.56717619=T Molecule=T pbc="F F F" CCOCCCC#C=T
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
Properties=species:S:1:pos:R:3 6022=T CCOCCCC#N=T Molecule=T pbc="F F F" -1813.19237576=T
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
Properties=species:S:1:pos:R:3 CCOCCNC#N=T 6023=T Molecule=T pbc="F F F" -1693.82626955=T
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
Properties=species:S:1:pos:R:3 6024=T CCOCCOC#C=T Molecule=T pbc="F F F" -1707.78961025=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 6025=T -1627.44957293=T CCOCCOC#N=T
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
Properties=species:S:1:pos:R:3 CNCCCCC#N=T Molecule=T pbc="F F F" 6026=T -1863.95287173=T
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
Properties=species:S:1:pos:R:3 -2053.92069581=T Molecule=T pbc="F F F" CCCCCCC=O 6027=T
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
Properties=species:S:1:pos:R:3 6028=T CCCCCOC=O Molecule=T pbc="F F F" -1870.19784596=T
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
Properties=species:S:1:pos:R:3 6029=T CCOCCCC=O Molecule=T pbc="F F F" -1870.00959312=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 6030=T Molecule=T CCOCCOC=O -1687.22612495=T
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
Properties=species:S:1:pos:R:3 CC=OCCCCO=T -1873.40943942=T 6031=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1691.88287272=T 6032=T Molecule=T pbc="F F F" CC=OCCOCO=T
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
Properties=species:S:1:pos:R:3 6033=T CCCCNH3+CO-=O -1727.42877410=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOCN=O Molecule=T pbc="F F F" -1768.80298343=T 6034=T
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
Properties=species:S:1:pos:R:3 -1589.69985830=T CCOCOCN=O Molecule=T pbc="F F F" 6038=T
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
Properties=species:S:1:pos:R:3 -2059.86760305=T 6039=T Molecule=T pbc="F F F" CCCCCCC=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
Properties=species:S:1:pos:R:3 6040=T -1955.57176424=T Molecule=T pbc="F F F" CCCCCCN=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
Properties=species:S:1:pos:R:3 6042=T CCCCOCC=O Molecule=T pbc="F F F" -1878.00406376=T
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
Properties=species:S:1:pos:R:3 6043=T -1775.45458380=T Molecule=T pbc="F F F" CCCCOCN=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
Properties=species:S:1:pos:R:3 -1870.58501930=T Molecule=T COCCCCC=O pbc="F F F" 6045=T
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
Properties=species:S:1:pos:R:3 6046=T Molecule=T -1768.11962562=T pbc="F F F" COCCCCN=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
Properties=species:S:1:pos:R:3 CCCCCCCO=T Molecule=T 6047=T pbc="F F F" -2170.79998200=T
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
Properties=species:S:1:pos:R:3 CCCCCOCO=T 6048=T Molecule=T pbc="F F F" -1990.62758073=T
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
Properties=species:S:1:pos:R:3 CCOCCCCO=T 6049=T Molecule=T -1986.78471274=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCOCO=T -1808.20618552=T Molecule=T 6050=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T 6051=T Molecule=T -2357.46710627=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T Molecule=T pbc="F F F" -2174.59766930=T 6052=T
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
Properties=species:S:1:pos:R:3 CCCCOCCC=T -2177.06629155=T Molecule=T pbc="F F F" 6053=T
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
Properties=species:S:1:pos:R:3 CCCCOCCO=T 6054=T Molecule=T -1994.98312395=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6055=T -2169.36047527=T Molecule=T pbc="F F F" COCCCCCC=T
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
Properties=species:S:1:pos:R:3 COCCCCCO=T 6056=T Molecule=T pbc="F F F" -1985.41674210=T
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
Properties=species:S:1:pos:R:3 CC=OC#CCC=O 6057=T Molecule=T -1479.96100236=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OC#CCN=O Molecule=T 6058=T pbc="F F F" -1374.05120920=T
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
Properties=species:S:1:pos:R:3 NC=NH2+C#CCO-=O 6059=T Molecule=T pbc="F F F" -1233.41817957=T
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
Properties=species:S:1:pos:R:3 -1268.43258043=T 6060=T NC=OC#CCN=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6064=T Molecule=T pbc="F F F" -1634.30448637=T CC=NOCCC=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
Properties=species:S:1:pos:R:3 6065=T CC=OCCCC=O -1763.98998580=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6066=T Molecule=T pbc="F F F" -1658.79869099=T CC=OCCCN=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
Properties=species:S:1:pos:R:3 -1657.75514274=T 6067=T Molecule=T pbc="F F F" CC=OCNCC=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
Properties=species:S:1:pos:R:3 6068=T CC=OCNCN=O -1546.70353699=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1589.60698689=T pbc="F F F" Molecule=T 6069=T CC=OCOCC=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
Properties=species:S:1:pos:R:3 -1480.24526415=T CC=OCOCN=O Molecule=T pbc="F F F" 6070=T
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
Properties=species:S:1:pos:R:3 CC=ONCCN=O pbc="F F F" Molecule=T -1552.56698547=T 6071=T
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
Properties=species:S:1:pos:R:3 CC=OOCCN=O Molecule=T 6072=T pbc="F F F" -1483.60369482=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 6075=T Molecule=T -1322.00494633=T NC=NH2+OCCO-=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
Properties=species:S:1:pos:R:3 6076=T NC=OCCCN=O pbc="F F F" -1553.54213518=T Molecule=T
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
Properties=species:S:1:pos:R:3 6077=T NC=OCNCN=O Molecule=T pbc="F F F" -1441.42941092=T
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
Properties=species:S:1:pos:R:3 NC=OCOCN=O -1374.25263973=T Molecule=T pbc="F F F" 6078=T
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
Properties=species:S:1:pos:R:3 CCCC#CCC=O -1784.92683924=T Molecule=T pbc="F F F" 6079=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1678.85577614=T Molecule=T CCCC#CCN=O 6080=T
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
Properties=species:S:1:pos:R:3 -1596.36902893=T 6082=T Molecule=T pbc="F F F" CCOC#CCC=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
Properties=species:S:1:pos:R:3 CCOC#CCN=O pbc="F F F" Molecule=T 6083=T -1490.34251901=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 6084=T Molecule=T CCCC#CCCC=T -2086.95216675=T
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
Properties=species:S:1:pos:R:3 -1899.22580649=T 6085=T Molecule=T pbc="F F F" CCCC#CCCO=T
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
Properties=species:S:1:pos:R:3 6086=T -1711.14239334=T Molecule=T CCOC#CCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6087=T -2062.94616450=T pbc="F F F" CCCCCCC=O Molecule=T
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
Properties=species:S:1:pos:R:3 -1957.47688299=T CCCCCCN=O Molecule=T pbc="F F F" 6088=T
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
Properties=species:S:1:pos:R:3 CCCCNCC=O Molecule=T pbc="F F F" -1956.89267167=T 6089=T
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
Properties=species:S:1:pos:R:3 6090=T pbc="F F F" Molecule=T CCCCNCN=O -1845.54488145=T
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
Properties=species:S:1:pos:R:3 6091=T CCCCOCC=O Molecule=T -1892.78065673=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1783.04368332=T 6092=T Molecule=T pbc="F F F" CCCCOCN=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
Properties=species:S:1:pos:R:3 -1872.63948531=T CCCOCCC=O Molecule=T 6094=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6095=T Molecule=T -1769.77185805=T pbc="F F F" CCCOCCN=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
Properties=species:S:1:pos:R:3 pbc="F F F" -1878.41759250=T Molecule=T CCOCCCC=O 6097=T
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
Properties=species:S:1:pos:R:3 -1773.06251771=T 6098=T Molecule=T pbc="F F F" CCOCCCN=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
Properties=species:S:1:pos:R:3 6099=T -1772.59000308=T Molecule=T pbc="F F F" CCOCNCC=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
Properties=species:S:1:pos:R:3 -1661.26229316=T CCOCNCN=O Molecule=T pbc="F F F" 6100=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1708.00359098=T Molecule=T CCOCOCC=O 6101=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCOCOCN=O Molecule=T 6102=T -1595.93604740=T
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T -2362.32967715=T 6104=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T 6105=T Molecule=T pbc="F F F" -2177.41957939=T
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
Properties=species:S:1:pos:R:3 6106=T CCCCOCCC=T Molecule=T pbc="F F F" -2175.45108218=T
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
Properties=species:S:1:pos:R:3 6107=T CCOCOCCC=T Molecule=T -1988.69296903=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCCCO=T -1992.70149952=T Molecule=T pbc="F F F" 6108=T
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
Properties=species:S:1:pos:R:3 -1739.72858720=T CC1CCC=OC1O=T pbc="F F F" 6109=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1635.36748741=T 6110=T Molecule=T CC1CNC=OC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC=NC1N=T Molecule=T 6111=T pbc="F F F" -1689.15069649=T
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
Properties=species:S:1:pos:R:3 -1624.04407904=T CC1COC=NC1O=T Molecule=T pbc="F F F" 6112=T
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
Properties=species:S:1:pos:R:3 CC1COC=OC1N=T -1639.61384399=T Molecule=T pbc="F F F" 6113=T
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
Properties=species:S:1:pos:R:3 6114=T CC1COC=OC1O=T Molecule=T -1573.53082181=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC=OC1O=T 6115=T Molecule=T -1554.20164763=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6116=T Molecule=T pbc="F F F" -1811.70957088=T CC1C=NOC1CC=T
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
Properties=species:S:1:pos:R:3 CC1C=OCC1CC=T 6117=T Molecule=T -1926.65989296=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C=OCC1CO=T 6118=T -1742.02715439=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1823.16099118=T Molecule=T 6119=T pbc="F F F" CC1C=ONC1CC=T
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
Properties=species:S:1:pos:R:3 -1762.64899807=T CC1C=OOC1CC=T Molecule=T 6120=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1822.51465643=T 6121=T Molecule=T pbc="F F F" CN1C=OCC1CC=T
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
Properties=species:S:1:pos:R:3 -1738.71829696=T Molecule=T CC1CCCOC1=O pbc="F F F" 6122=T
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
Properties=species:S:1:pos:R:3 CC1OCCOC1=O pbc="F F F" Molecule=T -1551.70290493=T 6123=T
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
Properties=species:S:1:pos:R:3 6124=T pbc="F F F" Molecule=T -1927.43235712=T CC1CCCCC1=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
Properties=species:S:1:pos:R:3 6125=T -1741.53393195=T Molecule=T CC1CCCOC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1804.29115394=T 6126=T Molecule=T CC1NCCCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1742.67160661=T 6127=T Molecule=T CC1OCCCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1820.41312722=T Molecule=T 6128=T pbc="F F F" CN1CCCCC1=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
Properties=species:S:1:pos:R:3 6129=T -1633.74914049=T CN1CCCOC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CCCOC1O=T 6130=T Molecule=T -1855.45513850=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCOC1O=T -1671.92807161=T 6131=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6132=T CC1COCC1CC=T Molecule=T -2039.64485539=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCC1CO=T 6133=T -1856.18242197=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCC1C=T pbc="F F F" Molecule=T -2224.30583189=T 6134=T
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
Properties=species:S:1:pos:R:3 CC1CCCCC1O=T Molecule=T pbc="F F F" -2040.19141614=T 6135=T
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
Properties=species:S:1:pos:R:3 CC1CCCOC1C=T 6136=T -2041.69430131=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCOC1O=T -1858.70563755=T Molecule=T 6137=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCCC1C=T -2043.47078062=T 6138=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1858.02416226=T 6139=T Molecule=T pbc="F F F" CC1OCCCC1O=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1943.45392888=T Molecule=T 6140=T CC1CCCC1C#C=T
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
Properties=species:S:1:pos:R:3 6141=T CC1CCCC1C#N=T Molecule=T pbc="F F F" -1861.94044886=T
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
Properties=species:S:1:pos:R:3 6142=T CC1CCCN1C#N=T Molecule=T pbc="F F F" -1737.29259545=T
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
Properties=species:S:1:pos:R:3 6143=T -1757.98597520=T CC1CCCO1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCO1C#N=T Molecule=T pbc="F F F" -1674.77257203=T 6144=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1759.22216886=T Molecule=T CC1OCCC1C#C=T 6145=T
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
Properties=species:S:1:pos:R:3 -1677.48780550=T Molecule=T 6146=T pbc="F F F" CC1OCCC1C#N=T
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
Properties=species:S:1:pos:R:3 6147=T -1918.49285723=T Molecule=T CC1CCCC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 6148=T Molecule=T -1733.80615284=T CC1CCCO1C=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
Properties=species:S:1:pos:R:3 6149=T -1810.96722718=T Molecule=T CC1CCNC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 6150=T -1734.70537390=T Molecule=T pbc="F F F" CC1OCCC1C=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
Properties=species:S:1:pos:R:3 -1625.47291811=T 6151=T Molecule=T pbc="F F F" CC1OCNC1C=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
Properties=species:S:1:pos:R:3 6152=T -1807.02709523=T Molecule=T CN=C1CCCCO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCOC1=T -2036.66104786=T 6153=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCOO1=T -1856.69070464=T 6154=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1851.77793301=T Molecule=T 6155=T pbc="F F F" CC1OCCCOC1=T
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
Properties=species:S:1:pos:R:3 CCC1CCCCC1=T pbc="F F F" Molecule=T -2225.80244197=T 6156=T
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
Properties=species:S:1:pos:R:3 CCC1CCCCO1=T -2044.50679875=T Molecule=T pbc="F F F" 6157=T
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
Properties=species:S:1:pos:R:3 6158=T CCC1CCCOC1=T Molecule=T pbc="F F F" -2041.97166050=T
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
Properties=species:S:1:pos:R:3 COC1CCCCC1=T 6159=T Molecule=T pbc="F F F" -2034.03366572=T
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
Properties=species:S:1:pos:R:3 6160=T -1849.76049007=T Molecule=T pbc="F F F" COC1CCCOC1=T
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
Properties=species:S:1:pos:R:3 6161=T -1927.28991247=T Molecule=T pbc="F F F" CC=OC1CC1CC=T
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
Properties=species:S:1:pos:R:3 -1740.77778304=T CC=OC1CC1CO=T 6162=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1800.96849130=T 6163=T Molecule=T pbc="F F F" CC=OC1NC1CC=T
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
Properties=species:S:1:pos:R:3 CC=OC1OC1CC=T Molecule=T 6164=T pbc="F F F" -1739.14939596=T
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
Properties=species:S:1:pos:R:3 -1809.31562226=T 6165=T Molecule=T CC=ON1CC1CC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCC1CN=O Molecule=T -1821.63739819=T pbc="F F F" 6166=T
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
Properties=species:S:1:pos:R:3 CC1CCN1CN=O pbc="F F F" Molecule=T -1700.75397408=T 6167=T
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
Properties=species:S:1:pos:R:3 6168=T -1695.26891381=T Molecule=T CC1CNC1CN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 6169=T CC1COC1CN=O Molecule=T pbc="F F F" -1637.11321876=T
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
Properties=species:S:1:pos:R:3 -1586.53470053=T CC1NH3+CC1CO-=O Molecule=T pbc="F F F" 6170=T
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
Properties=species:S:1:pos:R:3 -1635.69567487=T CC1OCC1CN=O Molecule=T pbc="F F F" 6171=T
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
Properties=species:S:1:pos:R:3 -2223.91740353=T 6172=T Molecule=T CCCC1CC1CC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2037.69894852=T CCCC1CC1CO=T Molecule=T 6173=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1OC1CC=T -2041.83925600=T 6174=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CC1CC=T -2038.03152854=T 6175=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 6176=T -1851.77165791=T CCOC1CC1CO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6177=T pbc="F F F" Molecule=T CCOC1NC1CC=T -1915.95897399=T
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
Properties=species:S:1:pos:R:3 CCOC1OC1CC=T pbc="F F F" Molecule=T -1854.64502377=T 6178=T
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
Properties=species:S:1:pos:R:3 CC1CCC=OC=C1 -1813.54566359=T Molecule=T pbc="F F F" 6179=T
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
Properties=species:S:1:pos:R:3 CC1CNC=OC=C1 -1707.23112682=T Molecule=T pbc="F F F" 6180=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1692.39303792=T 6181=T CC1COC=NC=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
Properties=species:S:1:pos:R:3 -1644.09112405=T pbc="F F F" Molecule=T 6182=T CC1COC=OC=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
Properties=species:S:1:pos:R:3 6183=T -1627.52550158=T Molecule=T pbc="F F F" CC1OCC=OC=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
Properties=species:S:1:pos:R:3 CC1CCC=OCO1=T 6184=T Molecule=T pbc="F F F" -1754.61562185=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=NO1=T 6185=T -1825.31836874=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6186=T CC1CCCC=OC1=T -1942.32880441=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6187=T CC1CCCC=ON1=T Molecule=T pbc="F F F" -1839.22397857=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=OO1=T -1775.13267145=T Molecule=T pbc="F F F" 6188=T
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
Properties=species:S:1:pos:R:3 -1836.72084330=T Molecule=T pbc="F F F" 6189=T CC1CCNC=OC1=T
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
Properties=species:S:1:pos:R:3 6190=T Molecule=T pbc="F F F" CC1CCNC=ON1=T -1725.64099962=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CCNC=OO1=T Molecule=T 6191=T -1662.51291953=T
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 
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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
Properties=species:S:1:pos:R:3 CC1CCOC=NC1=T pbc="F F F" Molecule=T -1820.59447746=T 6192=T
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
Properties=species:S:1:pos:R:3 -1642.32531241=T Molecule=T CC1CCOC=NO1=T pbc="F F F" 6193=T
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
Properties=species:S:1:pos:R:3 6194=T CC1CCOC=OC1=T Molecule=T pbc="F F F" -1770.28076823=T
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
Properties=species:S:1:pos:R:3 6195=T CC1CCOC=ON1=T Molecule=T pbc="F F F" -1660.01103928=T
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
Properties=species:S:1:pos:R:3 CC1CCOC=OO1=T 6196=T Molecule=T -1595.80489792=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1639.32016956=T 6197=T Molecule=T CC1COCC=NO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6198=T CC1COCC=OO1=T -1588.57347880=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1757.74626659=T CC1OCCC=OC1=T Molecule=T 6199=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6200=T CC1OCNC=OC1=T Molecule=T -1651.60805998=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1634.92321071=T Molecule=T 6201=T pbc="F F F" CC1OCOC=NC1=T
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
Properties=species:S:1:pos:R:3 CC1OCOC=OC1=T -1584.57247842=T pbc="F F F" 6202=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1708.58968482=T Molecule=T pbc="F F F" CC1CCOCN=N1 6203=T
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
Properties=species:S:1:pos:R:3 6204=T CC1=CCCCCC1 -2112.73088324=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6205=T CC1=CCCCOC1 Molecule=T pbc="F F F" -1926.50929069=T
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
Properties=species:S:1:pos:R:3 -1928.46272767=T 6206=T CC1=CCCOCC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NCCCCO1 6207=T Molecule=T -1823.45529313=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6208=T CC1=CCCCCC1 -2112.81936208=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1928.41378193=T CC1=CCCCOC1 6209=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1826.00360908=T CC1=NCCCCO1 Molecule=T pbc="F F F" 6210=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1922.48193492=T Molecule=T CC1CCCOC=C1 6211=T
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
Properties=species:S:1:pos:R:3 CC1OCCOC=C1 Molecule=T 6212=T pbc="F F F" -1737.45135534=T
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
Properties=species:S:1:pos:R:3 6213=T CC1CCCCC=C1 Molecule=T pbc="F F F" -2108.98088666=T
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
Properties=species:S:1:pos:R:3 -1924.37136593=T 6214=T Molecule=T pbc="F F F" CC1CCCOC=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
Properties=species:S:1:pos:R:3 6215=T -1925.64458264=T Molecule=T pbc="F F F" CC1OCCCC=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
Properties=species:S:1:pos:R:3 6216=T -1869.60171197=T Molecule=T CC1CCCOCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6217=T CC1CCCCOC1=T Molecule=T pbc="F F F" -2054.47917924=T
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
Properties=species:S:1:pos:R:3 CC1OCCCOC1=T Molecule=T pbc="F F F" -1870.36288095=T 6218=T
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
Properties=species:S:1:pos:R:3 CC1CCCCCO1=T -2054.37250263=T Molecule=T pbc="F F F" 6219=T
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
Properties=species:S:1:pos:R:3 -1869.90291651=T 6220=T Molecule=T CC1CCCOCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 Molecule=T -2241.11116298=T CC1CCCCCC1=T 6221=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6222=T CC1CCCCCO1=T Molecule=T pbc="F F F" -2059.42897393=T
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
Properties=species:S:1:pos:R:3 -2057.87714301=T 6223=T Molecule=T CC1CCCCOC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCCCC1=T -2056.47152180=T Molecule=T pbc="F F F" 6224=T
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
Properties=species:S:1:pos:R:3 -1875.46578795=T CC1COCCCO1=T Molecule=T pbc="F F F" 6225=T
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
Properties=species:S:1:pos:R:3 6226=T Molecule=T pbc="F F F" -1873.83677337=T CC1OCCCCO1=T
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
Properties=species:S:1:pos:R:3 CC1CCOC1CC=T -2036.14460757=T Molecule=T 6227=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOC1CO=T -1851.14101090=T 6228=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1661.93310078=T CC1OCOC1CO=T 6229=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCC1CC=T pbc="F F F" Molecule=T 6230=T -2222.42769605=T
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
Properties=species:S:1:pos:R:3 -2038.24613678=T Molecule=T 6231=T pbc="F F F" CC1CCCC1CO=T
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
Properties=species:S:1:pos:R:3 CC1CCOC1CO=T -1854.12983850=T Molecule=T pbc="F F F" 6232=T
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
Properties=species:S:1:pos:R:3 -2095.72412161=T Molecule=T pbc="F F F" 6233=T CN1CCCC1CC=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1CC=T 6234=T -2224.24872853=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6235=T CC1CCCC1CO=T Molecule=T -2041.79407532=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2039.50617580=T 6236=T CC1CCOC1CC=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OCOC1CC=T -1856.08453049=T 6237=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCC1CO=T -1854.59419551=T Molecule=T 6238=T pbc="F F F"
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 
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H       1.42014843      -0.27773853       3.26227511 
H       0.84868066      -2.30959768       2.06935975 
14
Properties=species:S:1:pos:R:3 CC=NNC=OC#C=T 6239=T Molecule=T pbc="F F F" -1431.60386765=T
C      -0.85183099       0.54866313       0.47445774 
C       0.47387184      -0.11878513       0.22165962 
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H       1.45677408      -1.51894767      -0.86176446 
H       0.71112104      -4.31221677      -3.85814256 
13
Properties=species:S:1:pos:R:3 6240=T -1358.88305031=T Molecule=T pbc="F F F" CC=NOC=OC#C=T
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C      -0.51755745      -0.12783605       0.26348179 
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C      -0.25163881      -3.22263544      -3.34379390 
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H      -1.06025723       0.31319128       2.00170139 
H      -0.47164629      -3.82884282      -4.18890174 
12
Properties=species:S:1:pos:R:3 -1270.35150438=T 6241=T Molecule=T pbc="F F F" CC=NOC=OC#N=T
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C      -0.43465522      -0.11594891       0.30980128 
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C       0.33035555      -1.76562640      -1.20136920 
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N      -0.41727318      -3.29187412      -3.19629553 
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H      -0.10619299       1.57070308      -0.96045618 
H      -0.80876991       0.29361266       2.10110936 
14
Properties=species:S:1:pos:R:3 6242=T -1473.77564152=T Molecule=T pbc="F F F" CC=OCC=OC#C=T
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 
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C      -0.08778614      -4.06604765      -2.74352348 
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H      -0.03533021      -0.27281039      -2.13956970 
H      -0.29257634      -4.87666257      -3.40055805 
14
Properties=species:S:1:pos:R:3 -1427.14039280=T CC=ONC=NC#C=T 6243=T Molecule=T pbc="F F F"
C       0.08763016       1.49269265      -0.15419509 
C       0.08324488       0.01348477       0.21080360 
O       0.08928426      -0.39372749       1.34334161 
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C       0.06343779      -2.20561946      -0.99698476 
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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 
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H       0.05979540      -3.93664035      -0.27016765 
H       0.03174493      -3.47334537      -4.48268995 
13
Properties=species:S:1:pos:R:3 6244=T -1374.21436166=T Molecule=T CC=ONC=OC#C=T pbc="F F F"
C      -0.00688138       1.50589125      -0.17538951 
C      -0.01509563       0.02349030       0.16247935 
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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 
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H      -0.02816312       2.07370228       0.75370353 
H       0.02888286      -0.31758899      -1.88117837 
H       0.08559784      -3.46497115      -4.54523751 
13
Properties=species:S:1:pos:R:3 -1371.56878174=T NC=OCC=OC#C=T Molecule=T pbc="F F F" 6246=T
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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 
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C      -2.55819069      -4.03817055       0.00213802 
H       1.17825843       1.24208704      -0.24292711 
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H      -2.37188726      -0.06194352      -0.04131865 
H      -3.06846924      -4.94294927       0.22987984 
13
Properties=species:S:1:pos:R:3 NC=ONC=NC#C=T Molecule=T -1328.07359040=T pbc="F F F" 6247=T
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C       0.03128862       0.09682774       0.54080117 
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C      -1.24028637      -1.89817749      -0.39235055 
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C      -3.13627201      -3.58224212       0.34957194 
H       1.42217149       0.93890819      -0.64954773 
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H      -1.03796494      -2.70627905      -2.09937909 
H      -3.89762838      -4.26747673       0.63387630 
12
Properties=species:S:1:pos:R:3 6248=T pbc="F F F" Molecule=T NC=ONC=OC#C=T -1264.02997399=T
N      -0.20849694       1.35992616      -0.00058260 
C       0.13819584       0.02105849       0.07658692 
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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 
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H      -1.90470932      -0.37354953       0.16024070 
H      -4.43900534      -3.63259054       0.22513923 
14
Properties=species:S:1:pos:R:3 -1408.31071617=T 6249=T Molecule=T pbc="F F F" CC=NNC=OC=O
C      -0.81244661       0.60474444       0.35666867 
C       0.45220816      -0.20372387       0.23880199 
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N       0.45736122      -1.26696031      -0.67959284 
C      -0.52068656      -1.71175349      -1.51586990 
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H      -1.65685650      -0.02629999       0.64452558 
H      -0.67102436       1.38959038       1.10209444 
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H       1.33170291      -1.78077933      -0.72178026 
H      -0.85184907      -3.28410208      -3.03027572 
13
Properties=species:S:1:pos:R:3 CC=NOC=OC=O 6250=T Molecule=T pbc="F F F" -1330.93566109=T
C       0.36687735       1.09351815      -0.13979806 
C      -0.51640790      -0.06067529       0.23389021 
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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 
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H      -1.06668989       0.47681921       1.94334127 
H      -1.14154285      -2.62612194      -2.56419944 
14
Properties=species:S:1:pos:R:3 CC=ONC=NC=O -1407.00298643=T 6251=T Molecule=T pbc="F F F"
C      -0.00968520       1.39495195       0.08596287 
C      -0.34363753       0.06014424      -0.55148786 
O      -1.35851147      -0.14575848      -1.18430969 
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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 
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H      -0.83907574       2.08014401      -0.08315790 
H       0.16257062       1.28400133       1.16114760 
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H       1.55834265      -3.74739004      -1.36745866 
H      -1.61201113      -2.41637342      -0.86248877 
13
Properties=species:S:1:pos:R:3 -1351.65225870=T 6252=T Molecule=T pbc="F F F" CC=ONC=OC=O
C       0.41599873       1.36995802      -0.27706653 
C      -0.02631637      -0.02373254       0.13010972 
O      -0.42670360      -0.31723633       1.22467611 
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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
Properties=species:S:1:pos:R:3 NC=ONC=NC=O Molecule=T -1297.23903011=T pbc="F F F" 6254=T
N       0.22206079       1.20069807       0.02814092 
C      -0.24331249      -0.04088553      -0.33454674 
O      -0.31072785      -0.42315609      -1.48643583 
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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 
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H      -1.15212065      -3.87958035       1.37198210 
H      -2.18609073      -1.81135573      -1.22369043 
12
Properties=species:S:1:pos:R:3 NC=ONC=OC=O -1250.96083428=T Molecule=T pbc="F F F" 6255=T
N       0.42218640       0.43089129      -0.67290173 
C       0.15842854      -0.10758949       0.53702690 
O       0.59678677       0.25990668       1.60334430 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 6256=T -1634.72366270=T CCCN=CNC#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 
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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
Properties=species:S:1:pos:R:3 6257=T Molecule=T CCCN=CNC=O pbc="F F F" -1700.12646461=T
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 
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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
Properties=species:S:1:pos:R:3 -1776.98821695=T CCCCC=OC#C=T 6258=T Molecule=T pbc="F F F"
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 
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H       1.67738776      -0.04398770       1.43611438 
H       1.48802886      -1.14081095       5.72627287 
17
Properties=species:S:1:pos:R:3 -1690.19047968=T 6259=T Molecule=T pbc="F F F" CCCCC=OC#N=T
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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 
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H      -1.89759606      -0.18672484      -0.86593670 
17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCNC=NC#N=T 6260=T -1637.76959366=T
C      -0.08249310       1.53442098       0.01916688 
C       0.02058790       0.00895251       0.03477430 
C       0.76485319      -0.51699971       1.26956335 
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C      -1.55869950      -1.81282522      -0.53828311 
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C      -2.96153869      -2.20555729      -0.49170409 
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H       0.81926531      -1.60750553       1.24414309 
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H       0.25800501      -0.21032353       2.19133676 
H      -2.07763327      -0.08721396       0.40965425 
H      -1.01997146      -3.44811172      -1.34532434 
17
Properties=species:S:1:pos:R:3 -1671.57039121=T CCCNC=OC#C=T Molecule=T pbc="F F F" 6261=T
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
Properties=species:S:1:pos:R:3 6262=T pbc="F F F" Molecule=T -1606.01510449=T CCCOC=OC#C=T
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
Properties=species:S:1:pos:R:3 CCCOC=OC#N=T Molecule=T 6263=T pbc="F F F" -1518.76807045=T
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
Properties=species:S:1:pos:R:3 -1593.54774636=T 6264=T Molecule=T pbc="F F F" CCOCC=OC#C=T
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
Properties=species:S:1:pos:R:3 -1503.07531365=T 6265=T Molecule=T pbc="F F F" CCOCC=OC#N=T
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
Properties=species:S:1:pos:R:3 6266=T -1642.90199361=T Molecule=T pbc="F F F" CNCCC=OC#C=T
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
Properties=species:S:1:pos:R:3 6267=T -1556.44311146=T Molecule=T CNCCC=OC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1750.67046981=T CCCCC=OC=O 6268=T
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
Properties=species:S:1:pos:R:3 CCCNC=NC=O -1697.38173820=T Molecule=T pbc="F F F" 6269=T
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
Properties=species:S:1:pos:R:3 -1648.86898115=T 6270=T CCCNC=OC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6271=T -1579.16522933=T CCCOC=OC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC=OC=O 6272=T Molecule=T pbc="F F F" -1564.01275818=T
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
Properties=species:S:1:pos:R:3 CNCCC=OC=O 6273=T -1616.21903597=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2079.16477424=T CCCCCCC#C=T Molecule=T 6274=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1998.91384326=T 6275=T Molecule=T pbc="F F F" CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 CCCCCNC#N=T Molecule=T -1875.40178199=T pbc="F F F" 6276=T
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
Properties=species:S:1:pos:R:3 -1892.22405583=T pbc="F F F" Molecule=T CCCCCOC#C=T 6277=T
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
Properties=species:S:1:pos:R:3 6278=T CCCCCOC#N=T Molecule=T pbc="F F F" -1809.33068249=T
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
Properties=species:S:1:pos:R:3 6279=T CCCNCCC#N=T -1871.21441130=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6280=T Molecule=T pbc="F F F" CCCOCCC#C=T -1890.63394684=T
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
Properties=species:S:1:pos:R:3 -1808.43773651=T CCCOCCC#N=T Molecule=T 6281=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCNCCC#N=T pbc="F F F" Molecule=T -1867.04712092=T 6282=T
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
Properties=species:S:1:pos:R:3 -1895.47267236=T Molecule=T pbc="F F F" CCOCCCC#C=T 6283=T
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
Properties=species:S:1:pos:R:3 6284=T CCOCCCC#N=T Molecule=T pbc="F F F" -1813.96734995=T
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
Properties=species:S:1:pos:R:3 6285=T CCOCCNC#N=T pbc="F F F" -1692.88312281=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1708.26086986=T 6286=T Molecule=T CCOCCOC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1626.04959931=T 6287=T Molecule=T pbc="F F F" CCOCCOC#N=T
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
Properties=species:S:1:pos:R:3 6288=T Molecule=T -1742.95335836=T pbc="F F F" CNCCCNC#N=T
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
Properties=species:S:1:pos:R:3 CNCCCOC#N=T Molecule=T 6289=T pbc="F F F" -1679.04340147=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -2054.20495760=T CCCCCCC=O 6290=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1871.72834156=T Molecule=T CCCCCOC=O 6291=T
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
Properties=species:S:1:pos:R:3 CCCCNCC=O Molecule=T 6292=T pbc="F F F" -1948.25751387=T
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
Properties=species:S:1:pos:R:3 6293=T CCCOCCC=O Molecule=T pbc="F F F" -1867.24604142=T
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
Properties=species:S:1:pos:R:3 CCOCCCC=O 6294=T Molecule=T pbc="F F F" -1869.76235439=T
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
Properties=species:S:1:pos:R:3 6295=T -1686.75047277=T Molecule=T pbc="F F F" CCOCCOC=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
Properties=species:S:1:pos:R:3 6296=T Molecule=T -1761.78052496=T pbc="F F F" CCOCNCC=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
Properties=species:S:1:pos:R:3 6297=T -1590.88020361=T Molecule=T CC=OCCOC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OCCOC#N=T -1507.66993798=T Molecule=T pbc="F F F" 6298=T
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
Properties=species:S:1:pos:R:3 -1780.35543276=T CCCCC=OC#C=T Molecule=T pbc="F F F" 6299=T
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
Properties=species:S:1:pos:R:3 CCCCC=OC#N=T Molecule=T -1698.78735941=T pbc="F F F" 6300=T
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
Properties=species:S:1:pos:R:3 CCCCN=OC#C=T 6301=T Molecule=T pbc="F F F" -1675.22437885=T
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
Properties=species:S:1:pos:R:3 -1593.83702823=T CCCCN=OC#N=T Molecule=T pbc="F F F" 6302=T
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
Properties=species:S:1:pos:R:3 CCNCC=OC#C=T pbc="F F F" Molecule=T -1672.97789495=T 6303=T
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
Properties=species:S:1:pos:R:3 6304=T CCNCC=OC#N=T pbc="F F F" -1590.06946137=T Molecule=T
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
Properties=species:S:1:pos:R:3 6305=T -1561.76627428=T CCNCN=OC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6306=T Molecule=T -1479.16030027=T pbc="F F F" CCNCN=OC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 6307=T Molecule=T -1607.95410875=T CCOCC=OC#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCOCC=OC#N=T Molecule=T 6308=T -1524.22552030=T
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
Properties=species:S:1:pos:R:3 6309=T Molecule=T CCOCN=OC#C=T pbc="F F F" -1498.63129159=T
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
Properties=species:S:1:pos:R:3 -1415.22587051=T CCOCN=OC#N=T 6310=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 6311=T Molecule=T NC=OCCOC#C=T -1488.00190869=T
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
Properties=species:S:1:pos:R:3 6312=T NC=OCCOC#N=T Molecule=T pbc="F F F" -1402.77984771=T
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 
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H      -0.18983914      -2.58567281      -0.46077486 
H      -1.26514912      -2.37091672       2.13096230 
15
Properties=species:S:1:pos:R:3 -1470.71025776=T 6313=T Molecule=T pbc="F F F" NCCCN=OC#N=T
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C      -0.21729755       0.28374097      -0.11742030 
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H      -2.94528414       0.91004889       2.60849469 
16
Properties=species:S:1:pos:R:3 -1571.44749037=T Molecule=T pbc="F F F" CC=OCCOC=O 6315=T
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C       0.31574118      -0.05879762      -0.11548952 
O       1.22833152      -0.70832561       0.34826157 
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H       1.37342650      -2.56875335      -1.31202203 
18
Properties=species:S:1:pos:R:3 6316=T pbc="F F F" Molecule=T -1757.03780840=T CCCCC=OC=O
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C       0.04496304       0.22651568       0.02794047 
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C      -3.47279462      -0.72800810       1.49810698 
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H       1.92191998       0.10234252      -1.13994785 
17
Properties=species:S:1:pos:R:3 -1651.97640804=T CCCCN=OC=O Molecule=T 6317=T pbc="F F F"
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C       0.00061156       0.21141556      -0.05471208 
C       0.76800170      -0.50564399       1.05458721 
C       2.25509944      -0.15854349       1.04704018 
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O       2.80356898       0.40301915       0.11652983 
C      -1.30111710      -0.48634188      -0.38553271 
O      -1.67099437      -1.53619140       0.07743984 
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H      -0.81185288       2.17375331      -0.57775426 
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H       0.66083307      -1.58956389       0.92774513 
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H       3.93273912      -0.42935728       2.17775317 
H      -1.92583077       0.05754820      -1.13206367 
17
Properties=species:S:1:pos:R:3 -1649.70294123=T 6318=T Molecule=T pbc="F F F" CCNCC=OC=O
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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 
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H       0.66011678      -0.06343662      -4.33050595 
H       0.49446505      -1.88416858       0.71253750 
16
Properties=species:S:1:pos:R:3 pbc="F F F" 6319=T Molecule=T CCNCN=OC=O -1538.75863960=T
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C      -2.07255075      -0.68331194       1.23322059 
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C       0.70600213      -0.79972587      -0.99514051 
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H       0.38930186      -1.86731588      -1.00968989 
16
Properties=species:S:1:pos:R:3 -1584.76073127=T CCOCC=OC=O Molecule=T pbc="F F F" 6320=T
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15
Properties=species:S:1:pos:R:3 -1475.58977139=T pbc="F F F" Molecule=T CCOCN=OC=O 6321=T
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C      -0.04254175      -0.05027758      -0.05748766 
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17
Properties=species:S:1:pos:R:3 -1645.77786950=T CNCCC=OC=O Molecule=T 6322=T pbc="F F F"
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H       0.33297253      -1.70713170      -1.08406596 
16
Properties=species:S:1:pos:R:3 CNCCN=OC=O 6323=T Molecule=T pbc="F F F" -1540.35878875=T
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C      -0.06277089      -0.77468420       1.18386674 
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H       0.18750000      -1.70219682      -1.14638507 
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Properties=species:S:1:pos:R:3 6325=T Molecule=T NC=OCCOC=O pbc="F F F" -1467.68377959=T
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H      -2.02498281      -3.60932312      -0.95842295 
18
Properties=species:S:1:pos:R:3 6326=T Molecule=T -1713.80930859=T pbc="F F F" CN=CCNCC=O
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17
Properties=species:S:1:pos:R:3 6327=T Molecule=T CN=CCNCN=O pbc="F F F" -1603.18691931=T
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17
Properties=species:S:1:pos:R:3 -1645.10894441=T Molecule=T CN=CCOCC=O pbc="F F F" 6328=T
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16
Properties=species:S:1:pos:R:3 pbc="F F F" -1538.19450859=T Molecule=T CN=CCOCN=O 6329=T
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17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 6331=T CN=CNNCC=O -1605.34178683=T
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21
Properties=species:S:1:pos:R:3 pbc="F F F" -1938.49974163=T Molecule=T CN=CCOCCC 6332=T
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16
Properties=species:S:1:pos:R:3 -1530.79742697=T Molecule=T pbc="F F F" CC=NNC=OCO=T 6333=T
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16
Properties=species:S:1:pos:R:3 6334=T CC=OCC=OCO=T Molecule=T pbc="F F F" -1569.58817981=T
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Properties=species:S:1:pos:R:3 6335=T pbc="F F F" Molecule=T -1531.01642777=T CC=ONC=NCO=T
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Properties=species:S:1:pos:R:3 -1538.72789164=T 6336=T Molecule=T pbc="F F F" CC=ONC=OCN=T
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H      -2.08053639      -4.52785788       0.87577912 
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Properties=species:S:1:pos:R:3 6337=T Molecule=T pbc="F F F" -1467.58777065=T CC=ONC=OCO=T
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C       0.16131601       0.02372076       0.00131095 
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H      -2.94768681      -2.34156709      -0.86449115 
H      -3.28019511      -4.48700249       0.01530208 
18
Properties=species:S:1:pos:R:3 CCC=NNCC=O 6338=T Molecule=T pbc="F F F" -1718.28721616=T
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C       0.09155611       0.15656742      -0.07418742 
C       0.79055217      -0.26458225      -1.35197298 
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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 
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H       1.92250285      -4.37984006      -3.12783220 
H       1.97896872      -4.18364435      -1.35802532 
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Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 6339=T -1607.72255776=T CCC=NNCN=O
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C       0.09558618       0.09182378       0.08022243 
C       0.78620062      -0.31703558       1.36710008 
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C       1.33281028      -2.42091813       2.60277798 
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O       1.84295878      -1.89614023       3.57412138 
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H       1.17834805      -4.21196556       1.57374707 
H       1.72663132      -4.30020507       3.17668652 
18
Properties=species:S:1:pos:R:3 6340=T CCC=OCCC=O Molecule=T -1761.18439097=T pbc="F F F"
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C       2.37499881      -2.45518669      -3.18399024 
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H       2.70175925      -2.15725150      -4.18077278 
H       3.08764098      -2.13011975      -2.41923919 
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Properties=species:S:1:pos:R:3 6341=T Molecule=T -1658.28538824=T pbc="F F F" CCC=OCCN=O
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C      -0.11236453       0.15053064      -0.29334111 
C      -1.16062734      -0.88518001      -0.65299658 
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H      -3.26677058      -2.11568091      -1.44561984 
H      -4.71360997      -2.50237281      -0.54966535 
18
Properties=species:S:1:pos:R:3 6342=T Molecule=T pbc="F F F" -1719.60247600=T CCC=ONCC=N
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C      -1.48774048      -0.54247675      -0.11295343 
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C      -2.94647803      -2.51145542       0.50579856 
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H       0.90598942       1.98353147       0.09446454 
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H      -0.78038470       0.72675063       1.46247002 
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H      -2.94666624      -2.66321324      -1.64409227 
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H      -3.87731231      -3.97410506       1.25668321 
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Properties=species:S:1:pos:R:3 6343=T Molecule=T -1662.16590680=T pbc="F F F" CCC=ONCC=O
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C       0.13925761      -0.01826641      -0.02317826 
C       0.73172985      -0.29470243      -1.40546931 
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C       1.46099524      -2.28095054      -2.78499293 
C       1.52787009      -3.79640808      -2.65240968 
O       1.81795709      -1.68265104      -3.76553298 
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H       2.16204007      -4.08820365      -1.80819831 
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Properties=species:S:1:pos:R:3 6345=T CCC=ONCN=O Molecule=T pbc="F F F" -1551.89555034=T
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C      -0.06510331      -0.00522295       0.10215051 
C      -1.55117414      -0.35600893       0.01629381 
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C      -3.02449599      -2.38517298       0.17720414 
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Properties=species:S:1:pos:R:3 CNC=OCCC=O Molecule=T pbc="F F F" 6347=T -1656.44427546=T
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C       1.09159578      -0.73441185      -0.42830288 
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C       1.58765368      -3.70693639      -2.85536836 
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Properties=species:S:1:pos:R:3 6348=T CNC=OCCN=O Molecule=T pbc="F F F" -1552.45403376=T
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Properties=species:S:1:pos:R:3 6349=T CNC=ONCC=N Molecule=T pbc="F F F" -1610.52124999=T
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Properties=species:S:1:pos:R:3 CNC=ONCN=O Molecule=T -1437.67439426=T pbc="F F F" 6351=T
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15
Properties=species:S:1:pos:R:3 COC=NNCN=O Molecule=T 6353=T pbc="F F F" -1419.64290967=T
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Properties=species:S:1:pos:R:3 6354=T -1587.11326426=T Molecule=T pbc="F F F" COC=OCCC=O
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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
Properties=species:S:1:pos:R:3 -1484.99362830=T COC=OCCN=O 6355=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6356=T COC=ONCC=N Molecule=T pbc="F F F" -1534.80532995=T
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
Properties=species:S:1:pos:R:3 -1484.91142456=T 6357=T COC=ONCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1374.53941156=T Molecule=T pbc="F F F" COC=ONCN=O 6359=T
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
Properties=species:S:1:pos:R:3 6361=T Molecule=T pbc="F F F" -1466.71867003=T NC=OCC=OCO=T
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
Properties=species:S:1:pos:R:3 6362=T pbc="F F F" Molecule=T NC=ONC=NCO=T -1420.59735157=T
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
Properties=species:S:1:pos:R:3 6363=T -1364.50930021=T Molecule=T NC=ONC=OCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1428.50083333=T Molecule=T NCC=ONCN=O pbc="F F F" 6364=T
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
Properties=species:S:1:pos:R:3 CCCCC=OCO=T Molecule=T pbc="F F F" 6365=T -1877.04836684=T
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
Properties=species:S:1:pos:R:3 CCCNC=OCO=T Molecule=T -1771.86773968=T pbc="F F F" 6366=T
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
Properties=species:S:1:pos:R:3 6367=T -1771.96688617=T Molecule=T pbc="F F F" CCCOC=OCN=T
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
Properties=species:S:1:pos:R:3 CCCOC=OCO=T -1707.52982133=T 6368=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC=OCO=T 6369=T -1690.80041889=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6370=T CCC=OCCCC=T Molecule=T pbc="F F F" -2064.01418562=T
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
Properties=species:S:1:pos:R:3 CCC=OCCCO=T 6371=T Molecule=T pbc="F F F" -1881.26648549=T
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
Properties=species:S:1:pos:R:3 -1958.43948251=T 6372=T Molecule=T pbc="F F F" CCC=ONCCC=T
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
Properties=species:S:1:pos:R:3 CCC=OOCCC=T 6373=T Molecule=T -1895.64460995=T pbc="F F F"
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 
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19
Properties=species:S:1:pos:R:3 6374=T -1743.73209762=T Molecule=T pbc="F F F" CNCCC=OCO=T
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21
Properties=species:S:1:pos:R:3 -1955.55921405=T Molecule=T 6375=T pbc="F F F" CNC=OCCCC=T
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C      -1.28613372      -0.60075378      -0.16438550 
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C      -2.63005651      -2.74380571       0.16622721 
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H      -2.46434475      -2.81315681       2.34285485 
19
Properties=species:S:1:pos:R:3 pbc="F F F" CNC=OCCCO=T Molecule=T -1771.53013958=T 6376=T
C      -0.56051670       1.33003815       0.59062431 
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C      -0.91521341      -0.74803793      -0.67909817 
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C      -2.45975086      -2.57765399       0.38803713 
C      -2.94002304      -4.01635421       0.21249009 
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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 
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H      -3.71971787      -4.24711753       0.94330462 
H      -3.34384665      -4.17626182      -0.79163193 
H      -1.40550058      -2.98069779       1.98814593 
20
Properties=species:S:1:pos:R:3 CNC=ONCCC=T -1843.18293581=T Molecule=T pbc="F F F" 6377=T
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 
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C      -2.39706493      -2.82045634       0.04078966 
C      -2.17990317      -4.16929302      -0.64694200 
C      -2.81853120      -2.97682863       1.50839833 
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H      -0.86773200       1.85466567       0.41978141 
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H      -0.33378047      -2.43973561       0.21373286 
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H      -3.74671268      -3.55253301       1.58742720 
H      -2.04725126      -3.50226104       2.08465657 
H      -2.98382550      -1.99479311       1.95760515 
19
Properties=species:S:1:pos:R:3 6378=T CNC=OOCCC=T Molecule=T pbc="F F F" -1782.64835236=T
C      -0.12402276       1.38132069       0.08202958 
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C       0.66729380      -0.58730749      -1.16387312 
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C       1.27113927      -2.67044361      -2.15283508 
C       2.72577918      -2.84917959      -1.72931077 
C       0.52835837      -3.98660194      -2.33333826 
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H      -1.15063998       1.75294851      -0.01822732 
H       0.24867905       1.65164479       1.07676355 
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H       0.53500739      -4.56716498      -1.40519173 
20
Properties=species:S:1:pos:R:3 COC=OCCCC=T 6379=T -1889.81755702=T Molecule=T pbc="F F F"
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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 
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H      -0.27954172      -2.36513319       0.99224607 
H       1.32050130      -2.32783176       0.28882212 
H       2.29587419      -2.04800896       2.61394327 
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H       2.28261608      -4.27178826       1.47087342 
H       2.05828872      -4.47005180       3.21537745 
H       0.67412727      -4.61323545       2.12534569 
18
Properties=species:S:1:pos:R:3 -1706.97133790=T COC=OCCCO=T Molecule=T 6380=T pbc="F F F"
C       0.08984947       1.37102605       0.09715612 
O       0.21090812      -0.05690531       0.00778514 
C       0.51115710      -0.53958334      -1.20734449 
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C       0.56990268      -2.05089636      -1.21557023 
C       1.45275911      -2.59763324      -2.35333673 
C       1.51435328      -4.11944481      -2.32977690 
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H       1.94199498      -4.48381002      -1.39070761 
H       0.51160373      -4.54297129      -2.44730647 
H       0.88112211      -1.24630428      -3.59160332 
19
Properties=species:S:1:pos:R:3 -1755.78027942=T 6381=T Molecule=T COC=OCNCC=T pbc="F F F"
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 
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N      -2.66688903      -2.62512898       0.05577453 
C      -3.53306139      -2.30131847      -1.07027432 
C      -2.57936409      -4.06092688       0.26696776 
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H      -0.32090156       1.69260533       1.17417537 
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H      -2.12070984      -4.60432518      -0.58237771 
19
Properties=species:S:1:pos:R:3 -1779.90613598=T COC=ONCCC=T Molecule=T pbc="F F F" 6382=T
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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 
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H      -0.66781614       1.55088025      -0.93449526 
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H       2.13798677      -2.05184855       2.60662543 
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H      -0.58404127      -3.39908614       3.03412120 
H       0.73787611      -3.35415956       4.21477060 
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H       2.28787761      -4.55956889       2.52558744 
H       1.01397872      -4.59958512       1.30315063 
21
Properties=species:S:1:pos:R:3 -1936.46096336=T Molecule=T pbc="F F F" 6383=T COCC=NCCC
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O       0.02001314      -0.02866203      -0.03737344 
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C       0.45354716      -2.12831294      -1.00274732 
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C       1.76236199      -0.55199602      -3.17574383 
C       1.04718414      -0.06043311      -4.44136621 
C       3.25031871      -0.17726686      -3.19870066 
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H       3.74615153      -0.60400548      -4.07678983 
H       3.36521203       0.91088863      -3.22708486 
18
Properties=species:S:1:pos:R:3 -1689.07414034=T 6384=T Molecule=T pbc="F F F" CC=OCCOCO=T
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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 
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O      -2.01836250      -4.45726759       0.26222317 
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H      -1.59270283      -4.33010460       1.11999420 
20
Properties=species:S:1:pos:R:3 -1874.19884634=T CCCOCCC=O 6386=T Molecule=T pbc="F F F"
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C       0.05344045       0.15816323      -0.05309406 
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C       0.51711363      -0.28789432       3.83428312 
O      -1.30743568       0.36401413       2.43782742 
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H       1.31702510       0.44908318       3.97379242 
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19
Properties=species:S:1:pos:R:3 6387=T CCCOCCN=O Molecule=T pbc="F F F" -1768.90024740=T
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C       0.03650731       0.14161604      -0.04748278 
C       0.60912263      -0.55707604      -1.28021675 
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C      -0.18599015      -0.08673483       2.47987893 
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O      -1.37175689       0.18143124       2.46205896 
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H       0.07929137       0.17710429       4.49008624 
19
Properties=species:S:1:pos:R:3 -1770.51169172=T Molecule=T 6388=T pbc="F F F" CCCONCC=O
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C       0.00268872       0.13393057       0.02736196 
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C      -2.00244662      -0.66919544      -1.17960481 
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H      -3.59881284      -2.02947823      -1.60085675 
18
Properties=species:S:1:pos:R:3 6389=T CCCONCN=O Molecule=T pbc="F F F" -1659.32140637=T
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C      -0.02759753       0.03761320       0.00409006 
C      -1.45271161      -0.50891719      -0.00496847 
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C       2.03758564      -0.54828528      -1.19565261 
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O       2.74433597      -0.30595440      -0.23262295 
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H      -0.51248497       2.00102573      -0.80384029 
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H       3.53430095      -1.14254067      -2.38698624 
18
Properties=species:S:1:pos:R:3 -1706.92929477=T 6390=T Molecule=T pbc="F F F" CCCOOCC=O
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C      -0.01457016       0.04399573       0.07334750 
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C       2.00559054      -0.55745312      -1.07310702 
C       2.53864823      -1.11544507      -2.37124344 
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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
Properties=species:S:1:pos:R:3 6391=T Molecule=T pbc="F F F" -1597.36112140=T CCCOOCN=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
Properties=species:S:1:pos:R:3 6392=T pbc="F F F" Molecule=T CCCCCCC=O -2062.60668188=T
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
Properties=species:S:1:pos:R:3 6393=T CCCCCCN=O Molecule=T -1957.39969932=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1958.00148090=T CCCCNCC=O Molecule=T pbc="F F F" 6394=T
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
Properties=species:S:1:pos:R:3 -1846.88963425=T Molecule=T pbc="F F F" CCCCNCN=O 6395=T
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
Properties=species:S:1:pos:R:3 6396=T CCCCOCC=O Molecule=T pbc="F F F" -1895.20849087=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 6397=T -1785.74260155=T CCCCOCN=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
Properties=species:S:1:pos:R:3 CCCOCCC=O -1876.89839207=T Molecule=T 6399=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6400=T Molecule=T pbc="F F F" -1774.38154261=T CCCOCCN=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
Properties=species:S:1:pos:R:3 -1871.28092731=T 6403=T COCCCCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1767.61385299=T 6404=T COCCCCN=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
Properties=species:S:1:pos:R:3 NC=OCCOCO=T Molecule=T -1584.64024945=T pbc="F F F" 6405=T
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T 6409=T Molecule=T pbc="F F F" -2173.46626973=T
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
Properties=species:S:1:pos:R:3 -1990.70162684=T CCCCCOCO=T Molecule=T 6410=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T 6411=T -1989.46543319=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCCCO=T -1988.89439957=T Molecule=T pbc="F F F" 6412=T
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
Properties=species:S:1:pos:R:3 CCOCCOCO=T pbc="F F F" Molecule=T -1808.61971426=T 6413=T
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T 6414=T Molecule=T -2361.36394007=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6415=T CCCCCCCO=T -2176.53290851=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOCCC=T -2176.67660817=T 6416=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCCCC=T 6417=T Molecule=T -2177.70948876=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T Molecule=T 6418=T pbc="F F F" -1992.45739834=T
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
Properties=species:S:1:pos:R:3 COCCCCCC=T 6419=T pbc="F F F" -2171.21476576=T Molecule=T
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
Properties=species:S:1:pos:R:3 COCCCCCO=T 6420=T -1988.76325009=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1523.62436623=T Molecule=T 6421=T pbc="F F F" CC1CC=NO1C#C=T
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
Properties=species:S:1:pos:R:3 CC1CC=NO1C#N=T pbc="F F F" Molecule=T -1438.89803772=T 6422=T
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
Properties=species:S:1:pos:R:3 -1642.10882164=T CC1CC=OC1C#C=T Molecule=T pbc="F F F" 6423=T
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
Properties=species:S:1:pos:R:3 6424=T -1559.55555842=T Molecule=T pbc="F F F" CC1CC=OC1C#N=T
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
Properties=species:S:1:pos:R:3 6425=T CC1CC=ON1C#C=T -1536.91376176=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 6426=T Molecule=T CC1CC=OO1C#C=T -1474.51233764=T
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
Properties=species:S:1:pos:R:3 CC1CC=OO1C#N=T Molecule=T pbc="F F F" -1389.19552272=T 6427=T
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
Properties=species:S:1:pos:R:3 6428=T -1454.96353515=T pbc="F F F" OC1CC=OC1C#C=T Molecule=T
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
Properties=species:S:1:pos:R:3 OC1CC=OC1C#N=T Molecule=T 6429=T pbc="F F F" -1370.86534362=T
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
Properties=species:S:1:pos:R:3 CC1CC=NO1C=O Molecule=T pbc="F F F" -1499.64785693=T 6430=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CC=OC1C=O 6431=T -1618.43414439=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 6432=T -1513.55283925=T CC1CC=ON1C=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
Properties=species:S:1:pos:R:3 6433=T -1449.70814335=T Molecule=T CC1CC=OO1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1434.58579265=T OC1CC=OC1C=O 6434=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOC1C#C=T Molecule=T 6435=T pbc="F F F" -1755.90515381=T
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
Properties=species:S:1:pos:R:3 6436=T Molecule=T pbc="F F F" -1674.47701507=T CC1CCOC1C#N=T
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
Properties=species:S:1:pos:R:3 6437=T Molecule=T pbc="F F F" CC1CCCC1C#C=T -1943.07679569=T
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
Properties=species:S:1:pos:R:3 -1861.80867187=T CC1CCCC1C#N=T Molecule=T pbc="F F F" 6438=T
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
Properties=species:S:1:pos:R:3 CC1CCCN1C#N=T Molecule=T pbc="F F F" 6439=T -1736.36890151=T
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
Properties=species:S:1:pos:R:3 CC1CCCO1C#C=T Molecule=T pbc="F F F" 6440=T -1758.20560352=T
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
Properties=species:S:1:pos:R:3 CC1CCCO1C#N=T Molecule=T pbc="F F F" -1675.46722501=T 6441=T
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
Properties=species:S:1:pos:R:3 CC1CCNC1C#N=T 6442=T -1739.57735742=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CCOC1C#C=T Molecule=T 6443=T -1757.24865158=T
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
Properties=species:S:1:pos:R:3 6444=T Molecule=T pbc="F F F" -1674.44814963=T CC1CCOC1C#N=T
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
Properties=species:S:1:pos:R:3 CN1CCCC1C#N=T 6445=T Molecule=T pbc="F F F" -1732.46516510=T
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 
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17
Properties=species:S:1:pos:R:3 6446=T CN1CCNC1C#N=T Molecule=T pbc="F F F" -1608.54898773=T
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17
Properties=species:S:1:pos:R:3 6447=T pbc="F F F" Molecule=T CN1CCOC1C#C=T -1626.19706403=T
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16
Properties=species:S:1:pos:R:3 CN1CCOC1C#N=T -1542.84686379=T Molecule=T pbc="F F F" 6448=T
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H       1.74022099      -0.97781411       0.86738966 
H       0.85456648      -0.02881203       2.10836461 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T NC1CCOC1C#N=T -1554.24118073=T 6449=T
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C       0.00969516      -0.25005148      -0.04318002 
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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 
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H      -2.14741724      -0.72296746      -0.54404491 
H      -0.97094935      -2.00467727      -0.96100224 
16
Properties=species:S:1:pos:R:3 6450=T pbc="F F F" Molecule=T -1570.74091471=T OC1CCOC1C#C=T
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 
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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
Properties=species:S:1:pos:R:3 6451=T -1487.18677389=T OC1CCOC1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1732.32460298=T 6452=T Molecule=T pbc="F F F" CC1CCOC1C=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
Properties=species:S:1:pos:R:3 6453=T Molecule=T CC1CCCC1C=O pbc="F F F" -1919.06640088=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1734.85346614=T Molecule=T 6454=T CC1CCCO1C=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
Properties=species:S:1:pos:R:3 6455=T -1737.25055231=T Molecule=T pbc="F F F" CC1CCOC1C=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 
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H      -0.61703253       1.99146592       0.82163531 
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H       0.77367304      -0.98552021      -1.87853349 
H       2.01124207      -0.05393984      -1.00041824 
H       2.65216779      -3.02222874       0.49817980 
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H      -0.07992463      -1.09686382       1.96159707 
H      -0.59390707      -2.75936231      -0.21708980 
17
Properties=species:S:1:pos:R:3 -1605.49929171=T Molecule=T CN1CCOC1C=O pbc="F F F" 6456=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1550.20880488=T Molecule=T OC1CCOC1C=O 6457=T
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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 
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H       0.26019864      -1.26359859      -0.31082851 
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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
Properties=species:S:1:pos:R:3 6458=T Molecule=T -1622.89573672=T pbc="F F F" CC1COCC=NO1=T
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 
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H       1.21417687       0.42471405      -1.98987949 
H       3.29914133      -1.06777019       0.93689724 
18
Properties=species:S:1:pos:R:3 6459=T CC1COCC=OC1=T Molecule=T -1737.13007049=T pbc="F F F"
C      -0.34288602       1.69923816       0.03611472 
C       0.01119634       0.21576302       0.03678419 
C      -1.21841111      -0.65563446      -0.20205993 
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H       1.26569757       0.50891607       1.86599437 
H       0.33095325      -0.99803227       1.95599491 
17
Properties=species:S:1:pos:R:3 6460=T CC1COCC=ON1=T Molecule=T pbc="F F F" -1633.82506914=T
C      -0.03631439       1.57311204      -0.02224129 
C      -0.07651015       0.04920964      -0.05370394 
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C       1.68632493      -1.12817424      -0.13922798 
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H       1.15510163       0.05703646      -1.94064756 
H       1.17896518      -0.33014331       1.79917995 
16
Properties=species:S:1:pos:R:3 6461=T -1573.99643383=T CC1COCC=OO1=T pbc="F F F" Molecule=T
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C      -0.07497189       0.21610353      -0.14947060 
C      -1.31144817      -0.62356127       0.15711822 
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O       0.95755983      -0.12259664       0.87412456 
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H       0.50390924      -1.23325425      -1.77578849 
H       1.24817445       0.37911585      -1.95629655 
19
Properties=species:S:1:pos:R:3 CCC1CCC=NO1=T 6462=T Molecule=T pbc="F F F" -1810.16087751=T
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 
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H       0.16183256      -2.54528589       0.25984435 
H       3.98415047      -1.85178092       0.02840541 
20
Properties=species:S:1:pos:R:3 -1924.79744486=T 6463=T Molecule=T pbc="F F F" CCC1CCC=OC1=T
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 
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C      -1.68925696      -2.05975772       0.13969214 
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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
Properties=species:S:1:pos:R:3 6464=T CCC1CCC=ON1=T Molecule=T pbc="F F F" -1821.67379374=T
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
Properties=species:S:1:pos:R:3 CCC1CCC=OO1=T -1761.39272411=T Molecule=T 6465=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OCC=OC1=T -1740.33978143=T Molecule=T pbc="F F F" 6466=T
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
Properties=species:S:1:pos:R:3 COC1CCC=OC1=T -1733.61099739=T Molecule=T pbc="F F F" 6467=T
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
Properties=species:S:1:pos:R:3 6468=T -1553.80066908=T OCC1OCC=OC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1850.74316989=T 6469=T Molecule=T pbc="F F F" CC1COCCOC1=T
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
Properties=species:S:1:pos:R:3 -2036.91142414=T CC1CCCCOC1=T 6470=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCOO1=T 6471=T -1857.14941406=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6472=T -1854.11352325=T Molecule=T pbc="F F F" CC1CCOCOC1=T
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
Properties=species:S:1:pos:R:3 6473=T CCC1CCCCC1=T Molecule=T pbc="F F F" -2224.84298000=T
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
Properties=species:S:1:pos:R:3 CCC1CCCCO1=T Molecule=T -2043.49525349=T pbc="F F F" 6474=T
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
Properties=species:S:1:pos:R:3 CCC1CCCOC1=T pbc="F F F" Molecule=T -2038.37352120=T 6475=T
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
Properties=species:S:1:pos:R:3 CCC1OCCCC1=T pbc="F F F" Molecule=T 6476=T -2041.09314724=T
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
Properties=species:S:1:pos:R:3 6477=T CCC1OCCOC1=T -1854.48438135=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6478=T Molecule=T -1725.62217434=T pbc="F F F" CN1CCOCOC1=T
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 
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22
Properties=species:S:1:pos:R:3 COC1CCCCC1=T 6479=T -2034.79985478=T Molecule=T pbc="F F F"
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20
Properties=species:S:1:pos:R:3 COC1CCCOC1=T 6480=T Molecule=T pbc="F F F" -1848.28145025=T
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21
Properties=species:S:1:pos:R:3 -1903.97228811=T 6481=T Molecule=T pbc="F F F" COC1CCNCC1=T
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18
Properties=species:S:1:pos:R:3 6482=T OCC1OCCOC1=T Molecule=T pbc="F F F" -1668.10089135=T
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C      -0.12654619      -0.27357713      -0.23809692 
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C      -2.57501010      -1.96384934      -1.11773949 
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C      -1.96700939      -1.97973841       0.31458917 
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H      -1.16147898      -2.69635529       0.50539713 
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19
Properties=species:S:1:pos:R:3 6483=T CC=NOC1CCC1=T Molecule=T pbc="F F F" -1799.69339206=T
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C       1.52039918      -0.50531798      -2.06223889 
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C      -0.02994384      -2.14877243      -1.27370753 
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20
Properties=species:S:1:pos:R:3 CC=OCC1CCC1=T -1920.92759397=T Molecule=T pbc="F F F" 6484=T
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C       1.80853936      -0.67746816      -1.84003918 
O       2.79294623      -0.80711839      -1.14774037 
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C      -0.03317020      -2.32484629      -1.26516546 
C       0.81470866      -3.25275491      -0.41439554 
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C      -0.65302858      -2.88053291      -2.52858727 
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H      -0.45161690      -3.91534811      -2.78427511 
19
Properties=species:S:1:pos:R:3 -1797.03777199=T CC=OCC1CCN1=T Molecule=T pbc="F F F" 6485=T
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 
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H       1.25632663       0.49062816      -0.80922702 
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H       0.49140720      -3.20705807      -3.16087114 
H       1.70426437      -1.37017421      -2.38567890 
18
Properties=species:S:1:pos:R:3 CC=OCC1CCO1=T 6486=T -1736.47557812=T Molecule=T pbc="F F F"
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 
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H       0.70554883      -3.56294935       0.41423586 
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H       0.46977662      -2.86560128      -3.28769487 
18
Properties=species:S:1:pos:R:3 -1739.01573645=T CC=OCC1OCC1=T Molecule=T 6487=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1815.84674081=T 6488=T Molecule=T pbc="F F F" CC=ONC1CCC1=T
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 
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H      -0.22504361      -2.53581464      -3.52944378 
H      -0.01983916      -4.04173200      -2.52117420 
18
Properties=species:S:1:pos:R:3 CC=OOC1CCC1=T 6489=T Molecule=T -1751.24338596=T pbc="F F F"
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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 
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C      -0.33617634      -3.00277787      -2.45984134 
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H      -0.06638961      -4.05198641      -2.41473398 
19
Properties=species:S:1:pos:R:3 -1816.78110241=T CC1CCN=OCC1=T Molecule=T 6490=T pbc="F F F"
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C       1.18613643      -0.58057192      -0.54038603 
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18
Properties=species:S:1:pos:R:3 -1696.18068507=T 6491=T Molecule=T CC1CCN=OCN1=T pbc="F F F"
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H       1.75039481      -0.16949648       0.45432007 
17
Properties=species:S:1:pos:R:3 CC1CCN=OCO1=T 6492=T Molecule=T pbc="F F F" -1633.46550621=T
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C      -0.09582533       0.00185228      -0.03948859 
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18
Properties=species:S:1:pos:R:3 6494=T -1704.44812233=T pbc="F F F" CC1CC1NCN=O Molecule=T
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17
Properties=species:S:1:pos:R:3 6495=T Molecule=T -1641.92056880=T pbc="F F F" CC1CC1OCN=O
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H      -4.28714253      -0.77928163       0.19053111 
17
Properties=species:S:1:pos:R:3 pbc="F F F" 6496=T Molecule=T NC=OCC1OCC1=T -1630.85820437=T
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
Properties=species:S:1:pos:R:3 CCCCC1CCC1=T -2219.83294440=T Molecule=T 6498=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC1CCO1=T 6499=T -2036.77713712=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCC1OCC1=T -2035.82897031=T Molecule=T pbc="F F F" 6500=T
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
Properties=species:S:1:pos:R:3 -2034.02613560=T 6501=T CCCOC1CCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6502=T -2036.32909535=T CCOCC1CCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6503=T CCOCC1CCO1=T -1851.34432397=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC1OCC1=T -1851.88900219=T Molecule=T pbc="F F F" 6504=T
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
Properties=species:S:1:pos:R:3 -1942.63942159=T pbc="F F F" Molecule=T CC1CCC1CC#C=T 6505=T
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
Properties=species:S:1:pos:R:3 -1861.42024351=T CC1CCC1CC#N=T Molecule=T 6506=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCC1NC#N=T 6507=T Molecule=T -1736.59480492=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1755.83173520=T CC1CCC1OC#C=T 6508=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6509=T Molecule=T pbc="F F F" -1673.18434556=T CC1CCC1OC#N=T
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
Properties=species:S:1:pos:R:3 6510=T CC1CNC1CC#C=T Molecule=T pbc="F F F" -1821.33305610=T
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
Properties=species:S:1:pos:R:3 6511=T -1738.93353271=T Molecule=T pbc="F F F" CC1CNC1CC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 6512=T Molecule=T CC1COC1CC#C=T -1759.32068785=T
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
Properties=species:S:1:pos:R:3 -1676.13301256=T 6513=T Molecule=T pbc="F F F" CC1COC1CC#N=T
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 
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H       0.78437361       0.20380649       3.16277513 
H       2.27497499      -0.55626266       2.58327660 
17
Properties=species:S:1:pos:R:3 -1613.43916902=T 6514=T Molecule=T pbc="F F F" CC1NCC1NC#N=T
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
Properties=species:S:1:pos:R:3 CC1NCC1OC#N=T -1549.43571322=T Molecule=T 6515=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1755.06742866=T CC1OCC1CC#C=T Molecule=T pbc="F F F" 6516=T
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
Properties=species:S:1:pos:R:3 -1673.72902378=T CC1OCC1CC#N=T Molecule=T pbc="F F F" 6517=T
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
Properties=species:S:1:pos:R:3 6518=T CC1OCC1NC#N=T -1548.54464977=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6519=T -1568.00183588=T pbc="F F F" CC1OCC1OC#C=T Molecule=T
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
Properties=species:S:1:pos:R:3 6520=T CC1OCC1OC#N=T Molecule=T pbc="F F F" -1486.72492692=T
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
Properties=species:S:1:pos:R:3 6521=T -1919.36321286=T CC1CCC1CC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6522=T Molecule=T pbc="F F F" CC1CCC1OC=O -1733.81368295=T
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 
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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
Properties=species:S:1:pos:R:3 6523=T Molecule=T -1798.65360887=T pbc="F F F" CC1CNC1CC=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
Properties=species:S:1:pos:R:3 -1733.36250364=T pbc="F F F" Molecule=T 6524=T CC1COC1CC=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
Properties=species:S:1:pos:R:3 6525=T pbc="F F F" Molecule=T -1734.05339157=T CC1OCC1CC=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
Properties=species:S:1:pos:R:3 -1550.35187704=T CC1OCC1OC=O Molecule=T pbc="F F F" 6526=T
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
Properties=species:S:1:pos:R:3 CC1CCC1CCO=T Molecule=T pbc="F F F" 6527=T -2033.33838522=T
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 
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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
Properties=species:S:1:pos:R:3 CC1CCC1OCO=T 6528=T Molecule=T -1851.96304830=T pbc="F F F"
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 
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H      -0.09119496       1.98568938      -0.63804977 
H      -0.64226223       1.78764710       1.02961405 
H      -1.65470775      -0.04826150      -1.23474555 
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H       1.48505337      -0.37763827       2.70570106 
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H       1.43549087      -2.86799254       1.67358890 
H      -0.86064830      -1.61809251       2.71263370 
21
Properties=species:S:1:pos:R:3 6529=T -1911.92408810=T Molecule=T pbc="F F F" CC1CNC1CCO=T
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 
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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
Properties=species:S:1:pos:R:3 CC1COC1CCO=T -1854.38837240=T Molecule=T pbc="F F F" 6530=T
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
Properties=species:S:1:pos:R:3 CC1OCC1CCO=T -1850.30642330=T Molecule=T pbc="F F F" 6531=T
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
Properties=species:S:1:pos:R:3 6532=T -1665.65172190=T Molecule=T pbc="F F F" CC1OCC1OCO=T
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
Properties=species:S:1:pos:R:3 CCC1CCC1CC=T -2221.51843483=T Molecule=T 6533=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCC1CO=T 6534=T Molecule=T -2037.37515364=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1COC1CC=T 6535=T Molecule=T pbc="F F F" -2041.72065671=T
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
Properties=species:S:1:pos:R:3 6536=T -2038.24739180=T Molecule=T pbc="F F F" CCC1OCC1CC=T
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
Properties=species:S:1:pos:R:3 -1853.98613883=T 6537=T Molecule=T pbc="F F F" CCC1OCC1CO=T
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
Properties=species:S:1:pos:R:3 COC1CCC1CC=T pbc="F F F" Molecule=T -2031.65665985=T 6538=T
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
Properties=species:S:1:pos:R:3 COC1CCC1CO=T -1846.60411744=T Molecule=T pbc="F F F" 6539=T
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
Properties=species:S:1:pos:R:3 -2218.99521925=T CCCCC1CCC1=T Molecule=T pbc="F F F" 6540=T
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
Properties=species:S:1:pos:R:3 CCCCC1CCO1=T -2035.43740440=T Molecule=T pbc="F F F" 6541=T
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
Properties=species:S:1:pos:R:3 -2033.54420833=T CCCCC1OCC1=T Molecule=T 6542=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6543=T -2035.99965288=T CCCOC1CCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOC1CCN1=T Molecule=T pbc="F F F" -1915.96524908=T 6544=T
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
Properties=species:S:1:pos:R:3 CCCOC1CCO1=T 6545=T -1855.80779882=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC1OCC1=T 6546=T Molecule=T pbc="F F F" -1853.31156615=T
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
Properties=species:S:1:pos:R:3 6547=T CCCCC1CC1O=T Molecule=T -2032.34127268=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC1CC1O=T -1850.46894826=T Molecule=T pbc="F F F" 6548=T
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
Properties=species:S:1:pos:R:3 CC1CC1CCCC=T pbc="F F F" Molecule=T -2217.92029553=T 6549=T
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
Properties=species:S:1:pos:R:3 CC1CC1CCCO=T 6550=T Molecule=T -2037.04822121=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6551=T Molecule=T -1912.03515728=T pbc="F F F" CC1NC1CCCO=T
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
Properties=species:S:1:pos:R:3 CC1OC1CCCC=T -2034.38632604=T Molecule=T pbc="F F F" 6552=T
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
Properties=species:S:1:pos:R:3 -1851.10649788=T CC1OC1CCCO=T Molecule=T pbc="F F F" 6553=T
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
Properties=species:S:1:pos:R:3 6554=T -2087.06198090=T Molecule=T CN1CC1CCCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1903.73948210=T 6555=T Molecule=T pbc="F F F" CN1CC1CCCO=T
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
Properties=species:S:1:pos:R:3 -2220.02245226=T 6556=T CCCCCC1CC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCCC1CO1=T 6557=T Molecule=T -2032.96689962=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2092.15484776=T 6558=T Molecule=T CCCCCN1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOC1CC1=T -2031.97543466=T Molecule=T 6559=T pbc="F F F"
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 
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H       0.31255512      -0.65268680       2.02164767 
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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 
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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
Properties=species:S:1:pos:R:3 CCCOCC1CC1=T -2037.12791491=T Molecule=T 6560=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6561=T Molecule=T pbc="F F F" -1851.43468533=T CCCOCC1CO1=T
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
Properties=species:S:1:pos:R:3 CCCOCN1CC1=T -1910.69291453=T Molecule=T pbc="F F F" 6562=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC12CCCC1C2O=T Molecule=T -1889.54710044=T 6563=T
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
Properties=species:S:1:pos:R:3 6564=T Molecule=T pbc="F F F" CC12CCCO1C2O=T -1703.28409226=T
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
Properties=species:S:1:pos:R:3 6565=T -1705.05115893=T Molecule=T pbc="F F F" CC12CCOC1C2O=T
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
Properties=species:S:1:pos:R:3 -2073.88804711=T 6566=T Molecule=T pbc="F F F" CC1C2CCC1CC2=T
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
Properties=species:S:1:pos:R:3 6567=T Molecule=T CC1C2CCC1CO2=T pbc="F F F" -1884.40215030=T
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
Properties=species:S:1:pos:R:3 -1888.93653373=T CC1C2CCC1OC2=T Molecule=T 6568=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6569=T pbc="F F F" Molecule=T CC1C2OCC1OC2=T -1701.91298407=T
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
Properties=species:S:1:pos:R:3 OC1C2OCC1OC2=T Molecule=T 6570=T pbc="F F F" -1515.59036250=T
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
Properties=species:S:1:pos:R:3 6571=T Molecule=T pbc="F F F" CC1CCC2OCC12=T -1896.78855971=T
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
Properties=species:S:1:pos:R:3 6572=T -1711.58918008=T CC1OCC2OCC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6573=T -1962.65446362=T Molecule=T pbc="F F F" CC12CCCCC1N2=T
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 
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H      -1.45431043      -0.73608238       2.72422807 
H      -0.02553440      -3.32053582      -0.45591289 
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H      -1.52804759      -3.72258942       0.37585117 
H       1.27827554      -0.81686600       1.81258969 
H       0.87063601      -1.45108876      -1.02456606 
20
Properties=species:S:1:pos:R:3 -1900.12565507=T CC12CCCCC1O2=T Molecule=T pbc="F F F" 6574=T
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
Properties=species:S:1:pos:R:3 -1779.31188451=T CC12CCCOC1N2=T Molecule=T pbc="F F F" 6575=T
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
Properties=species:S:1:pos:R:3 -1713.17489651=T 6576=T Molecule=T pbc="F F F" CC12CCCOC1O2=T
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
Properties=species:S:1:pos:R:3 -2084.59524118=T CC12CC1CCCC2=T 6577=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1899.20133362=T CC12CC1CCCO2=T 6578=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1CCOC2=T -1901.11712003=T 6579=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCCC1C=C2 6580=T Molecule=T pbc="F F F" -1951.94915208=T
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
Properties=species:S:1:pos:R:3 -1764.84716374=T 6581=T Molecule=T CC12CCCO1C=C2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 6582=T Molecule=T CC12CCOC1C=C2 pbc="F F F" -1765.94342278=T
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
Properties=species:S:1:pos:R:3 6583=T OC12CCOC1C=C2 Molecule=T pbc="F F F" -1579.18468212=T
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
Properties=species:S:1:pos:R:3 CC12CCCC1CC2=T -2099.85438894=T Molecule=T pbc="F F F" 6584=T
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
Properties=species:S:1:pos:R:3 CC12CCCC1OC2=T Molecule=T pbc="F F F" 6585=T -1910.34213673=T
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
Properties=species:S:1:pos:R:3 CC12CCCCC1O2=T -1915.43876864=T Molecule=T 6586=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1914.14547162=T 6587=T CC12CCOC1CC2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC12CCOC1CO2=T 6588=T Molecule=T -1723.32988225=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CCOC1CC2=T 6589=T -1727.87744337=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6590=T CC12CCC1C2C#C=T Molecule=T pbc="F F F" -1791.14483057=T
C      -0.02056387       1.46848619       0.01403288 
C       0.00234638      -0.03521734       0.00040599 
C       0.62884480      -0.96281452      -1.08706450 
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H       0.08719109      -5.63191292      -0.05042783 
17
Properties=species:S:1:pos:R:3 6591=T Molecule=T -1708.77668264=T pbc="F F F" CC12CCC1C2C#N=T
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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 
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H       1.73669114      -0.98130060       1.13308684 
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H      -1.83206677      -1.03168324       0.91017340 
H      -1.84578185      -1.01592402      -0.89974870 
16
Properties=species:S:1:pos:R:3 -1578.80629391=T 6592=T Molecule=T pbc="F F F" CC12CCC1N2C#N=T
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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 
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H       1.79373785      -1.01421574       1.13390309 
H       0.23017705      -1.01118660       2.05053958 
H      -1.62513992      -0.98688806       0.88494734 
16
Properties=species:S:1:pos:R:3 -1597.22306932=T 6593=T Molecule=T pbc="F F F" CC12CCC1O2C#C=T
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 
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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
Properties=species:S:1:pos:R:3 6594=T CC12CCC1O2C#N=T Molecule=T pbc="F F F" -1512.48481813=T
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
Properties=species:S:1:pos:R:3 -1605.89274014=T pbc="F F F" Molecule=T 6595=T OC12CCC1C2C#C=T
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
Properties=species:S:1:pos:R:3 -1523.17632447=T OC12CCC1C2C#N=T Molecule=T pbc="F F F" 6596=T
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
Properties=species:S:1:pos:R:3 -1764.29495541=T Molecule=T pbc="F F F" CC12CCC1C2C=O 6597=T
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 
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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
Properties=species:S:1:pos:R:3 6598=T -1570.82751102=T CC12CCC1O2C=O Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 6599=T OC12CCC1C2C=O Molecule=T -1579.33591191=T pbc="F F F"
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 
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H       0.16403041      -0.98253604      -2.06838417 
H       1.73673469      -0.99129242      -1.16358681 
H       1.04934275      -3.83792893      -0.01405405 
20
Properties=species:S:1:pos:R:3 6600=T CC12CCCOC1C2=T -1883.64286385=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6601=T CC12CCCOC1O2=T Molecule=T pbc="F F F" -1694.91876353=T
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
Properties=species:S:1:pos:R:3 CCC12CCCC1C2=T Molecule=T 6602=T pbc="F F F" -2073.47702841=T
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
Properties=species:S:1:pos:R:3 -1883.57446531=T 6603=T Molecule=T pbc="F F F" CCC12CCCC1O2=T
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
Properties=species:S:1:pos:R:3 6604=T Molecule=T pbc="F F F" CCC12CCOC1C2=T -1888.40377819=T
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
Properties=species:S:1:pos:R:3 -1882.69657957=T pbc="F F F" Molecule=T 6605=T COC12CCCC1C2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1695.73452584=T Molecule=T COC12CCOC1C2=T 6606=T
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
Properties=species:S:1:pos:R:3 -1698.57463370=T OCC12CCOC1C2=T Molecule=T pbc="F F F" 6607=T
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
Properties=species:S:1:pos:R:3 6608=T Molecule=T pbc="F F F" CC1CCC2CC2C1=T -2083.78951902=T
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
Properties=species:S:1:pos:R:3 6609=T -1901.01044342=T Molecule=T CC1CCC2CC2O1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1898.54684124=T CC1CCC2CO2C1=T 6610=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1899.56340658=T 6611=T Molecule=T CC1OCC2CC2C1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6612=T -1775.62275634=T Molecule=T pbc="F F F" CC1OCC2CN2C1=T
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
Properties=species:S:1:pos:R:3 6613=T pbc="F F F" Molecule=T -1713.39515234=T CC1OCC2CO2C1=T
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
Properties=species:S:1:pos:R:3 CCCCC1CCC1=T -2221.71233526=T Molecule=T pbc="F F F" 6614=T
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
Properties=species:S:1:pos:R:3 CCCCC1CCO1=T pbc="F F F" Molecule=T -2035.94505956=T 6615=T
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
Properties=species:S:1:pos:R:3 CCCCC1COC1=T Molecule=T 6616=T pbc="F F F" -2030.98271468=T
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
Properties=species:S:1:pos:R:3 -2039.65552305=T 6617=T CCCOC1CCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOC1CCO1=T 6618=T Molecule=T pbc="F F F" -1855.16083656=T
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
Properties=species:S:1:pos:R:3 -1848.73953216=T CCCOC1COC1=T 6619=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC#CC#CCC=O Molecule=T -1514.51292874=T 6620=T
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
Properties=species:S:1:pos:R:3 -1407.71458217=T CC#CC#CCN=O Molecule=T pbc="F F F" 6621=T
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
Properties=species:S:1:pos:R:3 CC#CC#CCCC=T 6622=T Molecule=T -1817.11556496=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1628.87088188=T CC#CC#CCCO=T Molecule=T 6623=T pbc="F F F"
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Properties=species:S:1:pos:R:3 -1681.27043258=T 6625=T Molecule=T CC#CCCCN=O pbc="F F F"
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15
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22
Properties=species:S:1:pos:R:3 -2086.17844757=T 6630=T CC#CCCCCC=T Molecule=T pbc="F F F"
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Properties=species:S:1:pos:R:3 6631=T Molecule=T pbc="F F F" CC#CCCCCO=T -1901.35118106=T
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Properties=species:S:1:pos:R:3 NC=OC#CCC=O 6638=T -1368.37538605=T pbc="F F F" Molecule=T
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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
Properties=species:S:1:pos:R:3 6681=T NC=ONCCC=O Molecule=T pbc="F F F" -1535.84950570=T
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
Properties=species:S:1:pos:R:3 6682=T Molecule=T -1472.23259574=T pbc="F F F" NC=OOCCC=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
Properties=species:S:1:pos:R:3 O-C=OCCNC=NH2+ 6683=T Molecule=T pbc="F F F" -1490.68702171=T
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
Properties=species:S:1:pos:R:3 CCCC#CCC#C=T Molecule=T 6685=T pbc="F F F" -1799.98016389=T
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
Properties=species:S:1:pos:R:3 -1717.60511336=T pbc="F F F" Molecule=T CCCC#CCC#N=T 6686=T
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
Properties=species:S:1:pos:R:3 -1611.83525482=T Molecule=T CCOC#CCC#C=T pbc="F F F" 6687=T
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
Properties=species:S:1:pos:R:3 6688=T -1529.25375367=T Molecule=T pbc="F F F" CCOC#CCC#N=T
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
Properties=species:S:1:pos:R:3 CCCC#CCC=O 6689=T Molecule=T pbc="F F F" -1777.57180075=T
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
Properties=species:S:1:pos:R:3 CCOC#CCC=O 6690=T Molecule=T -1589.44759949=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6691=T Molecule=T -1708.21694420=T pbc="F F F" CCCN=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
Properties=species:S:1:pos:R:3 6692=T Molecule=T -1635.88392771=T pbc="F F F" CCCN=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
Properties=species:S:1:pos:R:3 6693=T CCCCC#CC#C=T Molecule=T -1809.96321203=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1723.56457079=T Molecule=T CCCCC#CC#N=T pbc="F F F" 6694=T
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
Properties=species:S:1:pos:R:3 CCOCC#CC#C=T -1623.64937559=T Molecule=T pbc="F F F" 6695=T
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
Properties=species:S:1:pos:R:3 CCOCC#CC#N=T -1536.22099131=T Molecule=T 6696=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNCCC#CC#N=T 6697=T Molecule=T -1588.73035617=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC#CC=O -1777.38605795=T 6698=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1590.26649935=T CCOCC#CC=O 6699=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6700=T Molecule=T -1643.27159668=T pbc="F F F" CNCCC#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
Properties=species:S:1:pos:R:3 6701=T -2079.64983906=T Molecule=T CCCCCCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6702=T -1998.25244828=T Molecule=T pbc="F F F" CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 6703=T -1869.00997054=T Molecule=T CCCCNCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1886.10207345=T Molecule=T 6704=T CCCCOCC#C=T
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
Properties=species:S:1:pos:R:3 6705=T CCCCOCC#N=T Molecule=T pbc="F F F" -1802.79768141=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1891.34240503=T CCCOCCC#C=T 6706=T
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
Properties=species:S:1:pos:R:3 -1809.42731895=T CCCOCCC#N=T Molecule=T pbc="F F F" 6707=T
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
Properties=species:S:1:pos:R:3 6708=T pbc="F F F" Molecule=T CCOCCCC#C=T -1894.47242226=T
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
Properties=species:S:1:pos:R:3 6709=T CCOCCCC#N=T Molecule=T -1813.01165303=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1683.47361833=T pbc="F F F" Molecule=T CCOCNCC#N=T 6710=T
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
Properties=species:S:1:pos:R:3 CCOCOCC#C=T Molecule=T -1699.15256992=T pbc="F F F" 6711=T
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
Properties=species:S:1:pos:R:3 6712=T Molecule=T pbc="F F F" -1616.97392986=T CCOCOCC#N=T
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
Properties=species:S:1:pos:R:3 CCCCCCC=O pbc="F F F" Molecule=T 6713=T -2054.41454576=T
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
Properties=species:S:1:pos:R:3 -1949.96747717=T 6714=T Molecule=T CCCCCNC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1880.30890604=T CCCCCOC=O 6715=T Molecule=T pbc="F F F"
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 
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H       1.11431123      -1.53086211      -1.12038054 
H       0.60201688      -0.14267086      -2.09279567 
H       0.74078074      -1.57656126       1.31766565 
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H      -1.42136921      -0.70568139       2.29934526 
H       0.45392429       0.89232739       4.50021667 
20
Properties=species:S:1:pos:R:3 6716=T CCCCOCC=O Molecule=T -1862.97834952=T pbc="F F F"
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 
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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 
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H      -3.33371468      -2.24203107      -0.76296745 
H      -1.44081569      -4.38016270      -0.08015677 
20
Properties=species:S:1:pos:R:3 6717=T CCCOCCC=O Molecule=T -1865.18341780=T pbc="F F F"
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 
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H      -0.68089588       1.72728685       1.20440623 
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H       0.55091830      -0.42151191       1.98448413 
H       1.12617862      -1.58603908       0.77519293 
H       1.90991949      -0.01153334       0.91762388 
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H      -0.83575673      -2.55996678       0.09132225 
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H      -3.41459327      -1.60833903      -1.29956685 
H      -2.50904094      -4.39131697      -0.26309977 
20
Properties=species:S:1:pos:R:3 -1869.37769109=T CCOCCCC=O Molecule=T pbc="F F F" 6718=T
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
Properties=species:S:1:pos:R:3 -1764.95321284=T Molecule=T pbc="F F F" CCOCCNC=O 6719=T
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
Properties=species:S:1:pos:R:3 6720=T Molecule=T pbc="F F F" CCOCCOC=N -1744.83337673=T
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
Properties=species:S:1:pos:R:3 -1695.41826107=T 6721=T Molecule=T pbc="F F F" CCOCCOC=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
Properties=species:S:1:pos:R:3 6722=T -1675.87447866=T Molecule=T pbc="F F F" CCOCOCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN=COCCC=O -1624.59314983=T 6724=T
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
Properties=species:S:1:pos:R:3 -1518.92181027=T pbc="F F F" Molecule=T CN=COCCN=O 6725=T
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
Properties=species:S:1:pos:R:3 -1928.69678870=T 6727=T Molecule=T CN=COCCCC pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1741.78054317=T 6728=T Molecule=T CN=COCCCO pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1591.04712113=T 6729=T Molecule=T CC=OCC#CCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6730=T CCC#CCCC=O Molecule=T pbc="F F F" -1783.92533412=T
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
Properties=species:S:1:pos:R:3 -1677.84172084=T 6731=T Molecule=T CCC#CCCN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1485.00806102=T 6732=T Molecule=T NC=OCC#CCO=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 6734=T -1894.28040436=T Molecule=T pbc="F F F" CCCCC#CCO=T
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 
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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
Properties=species:S:1:pos:R:3 -1707.19535878=T Molecule=T 6735=T pbc="F F F" CCOCC#CCO=T
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
Properties=species:S:1:pos:R:3 -2086.92455633=T CCC#CCCCC=T Molecule=T pbc="F F F" 6736=T
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
Properties=species:S:1:pos:R:3 -1900.92447462=T Molecule=T pbc="F F F" CCC#CCCCO=T 6737=T
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
Properties=species:S:1:pos:R:3 6738=T -1713.30604599=T Molecule=T pbc="F F F" CCN=CNCC=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
Properties=species:S:1:pos:R:3 6739=T CCN=CNCN=O Molecule=T pbc="F F F" -1602.86124190=T
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
Properties=species:S:1:pos:R:3 CCN=COCC=O Molecule=T 6740=T pbc="F F F" -1643.65374995=T
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
Properties=species:S:1:pos:R:3 6741=T CCN=COCN=O Molecule=T -1535.24207654=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1624.21476162=T COC=NCCC=O Molecule=T pbc="F F F" 6743=T
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
Properties=species:S:1:pos:R:3 6744=T COC=NCCN=O -1518.90926008=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6745=T -1930.67971862=T CCN=COCCC Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC=NCCCC -1926.95105736=T Molecule=T pbc="F F F" 6746=T
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
Properties=species:S:1:pos:R:3 -1738.91219738=T 6747=T Molecule=T COC=NCCCO pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OC#CCCO=T Molecule=T 6748=T pbc="F F F" -1595.41897960=T
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
Properties=species:S:1:pos:R:3 CCCC#CCC=O 6749=T -1784.73858640=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1678.62046009=T 6750=T Molecule=T CCCC#CCN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 6752=T -1586.16823500=T Molecule=T pbc="F F F" COCC#CCC=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
Properties=species:S:1:pos:R:3 6753=T -1479.89574137=T Molecule=T pbc="F F F" COCC#CCN=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 
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H       1.65349117      -4.87978427       2.53280745 
H       1.18761994      -6.36894525       1.76577367 
15
Properties=species:S:1:pos:R:3 -1489.36297673=T pbc="F F F" Molecule=T NC=OC#CCCO=T 6754=T
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C      -3.21278294      -3.63153680       0.01334175 
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H      -4.34040977      -5.21769792       0.01354790 
20
Properties=species:S:1:pos:R:3 6756=T Molecule=T pbc="F F F" CCCC#CCCO=T -1897.45309224=T
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 
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H       0.31354120      -0.09252642       2.20800875 
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H      -5.28730161      -4.36367481      -0.08315412 
18
Properties=species:S:1:pos:R:3 -1709.74618477=T CCOC#CCCO=T Molecule=T 6757=T pbc="F F F"
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 
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H      -0.55292406       2.01481919       0.73669351 
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H       0.17432743      -0.15640921       2.02276808 
H      -4.34372255      -1.23287045       1.07570597 
H      -4.44615659      -1.03834658      -0.66562189 
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H      -3.28554690      -3.47632825       0.77212099 
H      -5.27222958      -4.35783541      -0.10330740 
22
Properties=species:S:1:pos:R:3 -2086.59009378=T 6758=T Molecule=T CCCC#CCCC=T pbc="F F F"
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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 
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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 
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H      -0.60042613      -6.28329729      -1.24940355 
H      -1.10454190      -4.86308589      -2.18612642 
20
Properties=species:S:1:pos:R:3 6759=T Molecule=T pbc="F F F" CCCC#CCCO=T -1898.92146440=T
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 
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C      -2.73885508      -5.23344206       0.24782966 
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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 
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H      -1.62109186      -0.19579373      -1.26034228 
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H      -2.96831847      -4.90446037       1.26563281 
H      -1.56004958      -4.76736055      -2.14689718 
20
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T COCC#CCCC=T -1889.20448027=T 6760=T
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 
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H       0.87583315       1.77595612       0.95829413 
H      -0.94525667      -0.36065400      -1.27673223 
H       0.64692038      -0.19940336      -2.02880561 
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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
Properties=species:S:1:pos:R:3 COCC#CCCO=T -1701.13361731=T Molecule=T pbc="F F F" 6761=T
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 
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H       2.49020240      -4.97970868       1.75431250 
H      -1.20265191      -4.91037754       1.56897120 
21
Properties=species:S:1:pos:R:3 CCOC=NCCC -1931.73456204=T Molecule=T 6762=T pbc="F F F"
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C      -0.04781852      -0.02938452       0.00209119 
O      -1.40855832      -0.46978738       0.01332162 
C      -1.59576306      -1.80410921       0.00829868 
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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 
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H       0.47773973      -0.42390383       0.88266426 
H      -0.66542860      -2.39520061      -0.00381888 
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H      -4.59537213      -3.72867511       1.33051248 
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H      -4.62004206      -3.71440062      -1.27835782 
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20
Properties=species:S:1:pos:R:3 CC=OCCCCO=T 6763=T -1873.69934880=T Molecule=T pbc="F F F"
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 
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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 
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H      -3.19296625      -6.19882532      -0.00114208 
18
Properties=species:S:1:pos:R:3 CC=OCOCCO=T 6764=T Molecule=T pbc="F F F" -1681.46621553=T
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 
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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 
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H       0.02606542      -2.98524010       1.18326027 
19
Properties=species:S:1:pos:R:3 6765=T Molecule=T CC=ONCCCO=T pbc="F F F" -1766.33561620=T
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C      -0.23064056      -0.07409071      -0.08235839 
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C       0.60112869      -2.15699410      -1.12956944 
C       0.03823029      -2.62059058      -2.47703487 
C       0.06235106      -4.13632920      -2.62584787 
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H      -0.45215570      -5.40966819      -4.00625898 
18
Properties=species:S:1:pos:R:3 6766=T -1701.76300931=T Molecule=T pbc="F F F" CC=OOCCCO=T
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C       0.05880394      -0.04949762       0.00111566 
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O      -1.10649358      -0.73109619       0.00845404 
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C      -2.39824474      -2.73797022       0.01023528 
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22
Properties=species:S:1:pos:R:3 6767=T pbc="F F F" Molecule=T CCCCCCC=O -2063.02460318=T
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C       0.00307655       0.07249685      -0.03271903 
C      -1.39803482      -0.54210567       0.05687844 
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21
Properties=species:S:1:pos:R:3 -1957.46621533=T Molecule=T CCCCCCN=O pbc="F F F" 6768=T
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C      -1.41291879      -0.53182487       0.05231004 
C      -1.43145104      -2.06132337      -0.01503805 
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H      -4.06554627      -5.77770958      -0.09338235 
21
Properties=species:S:1:pos:R:3 pbc="F F F" -1956.10326476=T Molecule=T CCCCNCC=O 6769=T
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C      -0.04947314      -0.01248558      -0.09806417 
C      -1.41987681      -0.69752347      -0.08983766 
C      -1.36258113      -2.13807098      -0.61180090 
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C      -3.00027233      -3.76861236       0.27613192 
C      -4.42283558      -4.29464930       0.14782288 
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H      -4.96834482      -4.06118318       1.06652860 
20
Properties=species:S:1:pos:R:3 6770=T Molecule=T pbc="F F F" CCCCNCN=O -1844.61114736=T
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C       0.09464576       0.03145162       0.02625204 
C       0.75881077      -0.56008813      -1.22114688 
C       1.12332682      -2.03742985      -1.05108279 
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H       1.74434242      -4.98416845      -4.33334803 
20
Properties=species:S:1:pos:R:3 -1891.73271592=T CCCCOCC=O Molecule=T 6771=T pbc="F F F"
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C      -0.04144767       0.02660357      -0.01709034 
C      -1.43514367      -0.60706661       0.05732986 
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H      -4.75499242      -3.99377026       0.97728626 
19
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1782.00892021=T 6772=T CCCCOCN=O
C       0.01234532       1.55437442      -0.03302726 
C       0.02964751       0.02356016      -0.02839926 
C       0.71002199      -0.56685489      -1.26839561 
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H       2.36709099      -5.13236652      -3.89287386 
20
Properties=species:S:1:pos:R:3 6774=T -1869.01938318=T Molecule=T CCCOCCC=O pbc="F F F"
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 
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C      -3.17802752      -4.36725021      -0.86966447 
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H       0.12244734      -0.67399171       0.72255422 
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H      -3.53254382      -5.39823191      -0.88446764 
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19
Properties=species:S:1:pos:R:3 -1761.86021867=T 6775=T Molecule=T pbc="F F F" CCCOCCN=O
C      -0.00567153       1.49406721       0.04951960 
C       0.09771491      -0.03198159      -0.00295602 
C       0.70347057      -0.52810461      -1.30812099 
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C       1.17622770      -4.02819916      -2.35298350 
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H       2.02152227      -5.68436507      -3.18788817 
20
Properties=species:S:1:pos:R:3 CCOCCCC=O 6777=T Molecule=T -1872.40416926=T pbc="F F F"
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C      -0.02933256       0.01915020       0.00649774 
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C      -4.39895785      -4.40983562       0.00324616 
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19
Properties=species:S:1:pos:R:3 6778=T -1767.03654428=T Molecule=T pbc="F F F" CCOCCCN=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 
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N       2.09050456      -4.23047741      -3.81803810 
O       1.23916497      -4.58205676      -1.75109616 
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H       1.20590260      -2.31327713      -0.33964463 
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H       2.44722017      -3.59057989      -4.50569349 
H       2.26598022      -5.21477196      -3.93577700 
20
Properties=species:S:1:pos:R:3 6780=T COCCCCC=O Molecule=T pbc="F F F" -1868.84368053=T
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O      -0.01266730      -0.00032214      -0.00062524 
C       0.65501044      -0.54806901      -1.11490864 
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C       1.25938463      -4.27196084      -2.12389570 
C       1.94325453      -5.00779269      -3.26416293 
O       0.71626876      -4.86116383      -1.21851458 
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H       3.00191937      -4.72995926      -3.31834829 
H       1.85397731      -6.08456732      -3.11638248 
H       1.49335999      -4.72909496      -4.22375334 
19
Properties=species:S:1:pos:R:3 6781=T COCCCCN=O Molecule=T pbc="F F F" -1763.24952463=T
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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 
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H       2.66544754      -4.44580287      -3.59916311 
H       1.92150418      -5.92009802      -3.08118803 
19
Properties=species:S:1:pos:R:3 6782=T Molecule=T -1763.85005119=T pbc="F F F" COCCNCC=O
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O      -0.05145071      -0.04506023      -0.00420872 
C       0.70996277      -0.72278987      -0.98550356 
C       0.70644453      -2.20154180      -0.62990308 
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C      -1.03611673      -3.83748742      -1.26057887 
C      -2.50195029      -4.21121060      -1.09539466 
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18
Properties=species:S:1:pos:R:3 -1652.42695984=T 6783=T Molecule=T COCCNCN=O pbc="F F F"
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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 
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H      -2.60972915      -5.07392065      -1.44933219 
18
Properties=species:S:1:pos:R:3 pbc="F F F" -1696.89981092=T Molecule=T 6784=T COCCOCC=O
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C       0.58551149      -2.08401581      -1.12872782 
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C      -0.90423676      -3.91265069      -1.14099508 
C      -2.36348613      -4.29701742      -1.18968053 
O       0.02375156      -4.67784571      -1.06591850 
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H      -2.88646568      -3.88049451      -0.32395727 
17
Properties=species:S:1:pos:R:3 6785=T COCCOCN=O Molecule=T pbc="F F F" -1587.26386654=T
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19
Properties=species:S:1:pos:R:3 -1768.20433940=T Molecule=T NC=OCCCCO=T pbc="F F F" 6786=T
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C       0.06321095       0.01190148       0.14291027 
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17
Properties=species:S:1:pos:R:3 NC=OCOCCO=T pbc="F F F" Molecule=T -1578.73099278=T 6787=T
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18
Properties=species:S:1:pos:R:3 NC=ONCCCO=T 6788=T Molecule=T pbc="F F F" -1654.94076277=T
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C      -0.00489134      -0.04629758      -0.17209188 
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17
Properties=species:S:1:pos:R:3 6789=T -1592.10008202=T Molecule=T pbc="F F F" NC=OOCCCO=T
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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
Properties=species:S:1:pos:R:3 CCCCCCCO=T 6794=T Molecule=T pbc="F F F" -2173.18828304=T
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
Properties=species:S:1:pos:R:3 CCCCOCCO=T -1985.79638532=T 6795=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6796=T -1984.25773211=T CCCOCCCO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCCCO=T 6797=T Molecule=T pbc="F F F" -1988.23049455=T
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
Properties=species:S:1:pos:R:3 -1799.91741294=T CCOCOCCO=T Molecule=T pbc="F F F" 6798=T
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T Molecule=T -2362.55056048=T pbc="F F F" 6799=T
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T -2177.51684335=T Molecule=T pbc="F F F" 6800=T
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
Properties=species:S:1:pos:R:3 -2174.17912049=T CCCCOCCC=T Molecule=T pbc="F F F" 6801=T
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
Properties=species:S:1:pos:R:3 6802=T CCCOCCCC=T -2173.29809719=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T -1986.46091785=T Molecule=T 6803=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCCCC=T 6804=T Molecule=T pbc="F F F" -2171.98660240=T
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
Properties=species:S:1:pos:R:3 CCOCCCCO=T 6805=T Molecule=T pbc="F F F" -1987.05391430=T
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
Properties=species:S:1:pos:R:3 6806=T -2168.79446173=T Molecule=T pbc="F F F" COCCCCCC=T
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
Properties=species:S:1:pos:R:3 COCCCCCO=T 6807=T Molecule=T pbc="F F F" -1983.58566946=T
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
Properties=species:S:1:pos:R:3 COCCOCCC=T Molecule=T pbc="F F F" 6808=T -1979.44285195=T
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
Properties=species:S:1:pos:R:3 -1943.55182036=T Molecule=T pbc="F F F" CC1CCCC1C#C=T 6809=T
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
Properties=species:S:1:pos:R:3 6810=T CC1CCCC1C#N=T Molecule=T pbc="F F F" -1862.10234630=T
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
Properties=species:S:1:pos:R:3 6811=T -1734.78632263=T Molecule=T pbc="F F F" CC1CCNC1C#N=T
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
Properties=species:S:1:pos:R:3 CC1CCOC1C#C=T 6812=T Molecule=T pbc="F F F" -1752.50907256=T
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
Properties=species:S:1:pos:R:3 6813=T CC1CCOC1C#N=T Molecule=T pbc="F F F" -1669.12875186=T
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
Properties=species:S:1:pos:R:3 -1757.63896247=T CC1COCC1C#C=T Molecule=T 6814=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6815=T CC1COCC1C#N=T Molecule=T pbc="F F F" -1675.08444423=T
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
Properties=species:S:1:pos:R:3 -1613.53015789=T CC1NCNC1C#N=T Molecule=T pbc="F F F" 6816=T
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
Properties=species:S:1:pos:R:3 -1547.62346587=T CC1NCOC1C#N=T pbc="F F F" 6817=T Molecule=T
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
Properties=species:S:1:pos:R:3 6818=T CC1OCCC1C#C=T -1759.58486933=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6819=T Molecule=T -1677.93521975=T pbc="F F F" CC1OCCC1C#N=T
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
Properties=species:S:1:pos:R:3 6820=T -1550.82125412=T Molecule=T pbc="F F F" CC1OCNC1C#N=T
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
Properties=species:S:1:pos:R:3 6821=T -1567.95728270=T pbc="F F F" CC1OCOC1C#C=T Molecule=T
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
Properties=species:S:1:pos:R:3 6822=T -1484.28328758=T Molecule=T CC1OCOC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1916.93914378=T 6823=T Molecule=T CC1CCCC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 6824=T CC1CCCN1C=O Molecule=T pbc="F F F" -1813.06561885=T
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
Properties=species:S:1:pos:R:3 -1726.32184740=T pbc="F F F" Molecule=T 6825=T CC1CCOC1C=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
Properties=species:S:1:pos:R:3 -1730.89701894=T pbc="F F F" Molecule=T CC1COCC1C=O 6826=T
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
Properties=species:S:1:pos:R:3 -1733.82748816=T Molecule=T pbc="F F F" CC1OCCC1C=O 6827=T
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
Properties=species:S:1:pos:R:3 6828=T CC1OCNC1C=O Molecule=T pbc="F F F" -1608.68139222=T
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
Properties=species:S:1:pos:R:3 6829=T CC1OCOC1C=O Molecule=T pbc="F F F" -1541.19651389=T
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
Properties=species:S:1:pos:R:3 -1801.49183420=T 6830=T Molecule=T CN=C1OCC1CC pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 6831=T Molecule=T CN=C1OCC1CO -1615.05124084=T
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
Properties=species:S:1:pos:R:3 6832=T -2035.05964370=T Molecule=T pbc="F F F" CC1CCCC1CO=T
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
Properties=species:S:1:pos:R:3 6833=T CC1CCOC1CO=T Molecule=T pbc="F F F" -1849.52705654=T
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
Properties=species:S:1:pos:R:3 CC1COCC1CO=T -1850.08993254=T Molecule=T pbc="F F F" 6834=T
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
Properties=species:S:1:pos:R:3 CC1OCCC1CO=T -1851.43719537=T Molecule=T pbc="F F F" 6835=T
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
Properties=species:S:1:pos:R:3 CC1OCOC1CO=T pbc="F F F" Molecule=T 6836=T -1664.09738094=T
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
Properties=species:S:1:pos:R:3 CCC1CCC1CC=T 6837=T Molecule=T pbc="F F F" -2224.52169515=T
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
Properties=species:S:1:pos:R:3 CCC1CCC1CO=T 6838=T Molecule=T -2041.09189222=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2039.54319885=T 6839=T Molecule=T pbc="F F F" CCC1COC1CC=T
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
Properties=species:S:1:pos:R:3 CCC1OCC1CC=T 6840=T Molecule=T pbc="F F F" -2037.75918943=T
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
Properties=species:S:1:pos:R:3 CCC1OCC1CO=T -1853.00094896=T 6841=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6842=T -2033.88871103=T COC1CCC1CC=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COC1CCC1CO=T 6843=T -1849.84771388=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1COC1CC=T -1847.64515565=T Molecule=T pbc="F F F" 6844=T
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
Properties=species:S:1:pos:R:3 -1922.89985623=T Molecule=T pbc="F F F" CC1CCC=CCO1 6845=T
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
Properties=species:S:1:pos:R:3 6846=T CC1CCCC=CC1 -2111.27819882=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CCCN=CO1 -1817.38413901=T Molecule=T 6847=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOC=NC1 -1812.86544333=T 6848=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCC=CC1 6849=T Molecule=T -1927.84023828=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCOC=NC1 pbc="F F F" Molecule=T 6850=T -1627.50604879=T
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
Properties=species:S:1:pos:R:3 6851=T CC1CCCCC=C1 Molecule=T -2111.21419286=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1814.89041638=T Molecule=T pbc="F F F" CC1CCCOC=N1 6852=T
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
Properties=species:S:1:pos:R:3 -1920.15889487=T pbc="F F F" Molecule=T CC1CCOCC=C1 6853=T
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
Properties=species:S:1:pos:R:3 6854=T -1923.35668312=T pbc="F F F" CC1COCCC=C1 Molecule=T
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
Properties=species:S:1:pos:R:3 6855=T -1927.45620248=T Molecule=T pbc="F F F" CC1OCCCC=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
Properties=species:S:1:pos:R:3 -1736.67449862=T CC1OCOCC=C1 6856=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCCC1=T 6857=T Molecule=T pbc="F F F" -2243.88789238=T
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
Properties=species:S:1:pos:R:3 CC1CCCCCO1=T -2056.26444368=T Molecule=T 6858=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCOC1=T 6859=T Molecule=T -2053.79519391=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCOCC1=T 6860=T Molecule=T pbc="F F F" -2052.75039065=T
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
Properties=species:S:1:pos:R:3 CC1CCCOCO1=T Molecule=T 6861=T pbc="F F F" -1868.92400174=T
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
Properties=species:S:1:pos:R:3 -1864.99955752=T Molecule=T pbc="F F F" 6862=T CC1CCOCCO1=T
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
Properties=species:S:1:pos:R:3 -1867.25921912=T Molecule=T CC1CCOCOC1=T pbc="F F F" 6863=T
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
Properties=species:S:1:pos:R:3 6864=T CC1COCCCO1=T Molecule=T pbc="F F F" -1871.11526481=T
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
Properties=species:S:1:pos:R:3 CC1OCCCCC1=T 6865=T -2061.85367052=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCCOC1=T 6866=T Molecule=T -1871.67312072=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 Molecule=T -1870.54234866=T CC1OCCOCC1=T pbc="F F F" 6867=T
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
Properties=species:S:1:pos:R:3 CC1OCOCOC1=T 6868=T -1684.55418963=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CCOC1C#C=T Molecule=T 6869=T -1756.94681952=T
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
Properties=species:S:1:pos:R:3 -1674.68095565=T CC1CCOC1C#N=T Molecule=T pbc="F F F" 6870=T
C      -0.12311007       1.57099540      -0.01347655 
C      -0.00949092       0.06024157      -0.01745119 
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H       0.33032846      -1.59098732       1.47144157 
17
Properties=species:S:1:pos:R:3 -1616.96263469=T CC1NCNC1C#N=T Molecule=T pbc="F F F" 6871=T
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C      -0.03108486       0.01439115      -0.06614355 
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C       1.34035951      -0.62987066       0.18469814 
C       2.50293228       0.19023919       0.34573452 
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H       1.33046024      -1.53550350       0.77940843 
16
Properties=species:S:1:pos:R:3 CC1NCOC1C#N=T Molecule=T 6872=T pbc="F F F" -1553.15809939=T
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C       0.03224227       0.02791430      -0.05221661 
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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 
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H       3.19985618      -0.06948755       0.08063517 
H       0.28462225      -1.55935641       1.49175046 
16
Properties=species:S:1:pos:R:3 6873=T Molecule=T pbc="F F F" -1553.03322500=T CC1OCNC1C#N=T
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C      -0.02270259       0.08141736      -0.03361553 
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C       1.31884187      -0.66569145       0.17331848 
C       2.53530179       0.06509334       0.31597879 
N       3.51163569       0.68601482       0.38620050 
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H      -0.93157822       1.96301884      -0.51384540 
H      -0.22429370       1.88713270       1.11369250 
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H       1.52935537       0.95233396      -2.09248693 
H       1.73140649      -0.47403818      -2.84884024 
H       1.25388618      -1.59869376       0.72177820 
16
Properties=species:S:1:pos:R:3 pbc="F F F" 6874=T Molecule=T -1570.08516731=T CC1OCOC1C#C=T
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 
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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
Properties=species:S:1:pos:R:3 -1487.47040817=T 6875=T CC1OCOC1C#N=T Molecule=T pbc="F F F"
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 
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H      -1.34036416      -0.39089445      -1.29518012 
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H       3.16371820      -0.22130567      -0.01161778 
H       0.21377709      -1.56141595       1.47668405 
20
Properties=species:S:1:pos:R:3 6876=T CC1CC#CC1CC=T Molecule=T -1943.63088655=T pbc="F F F"
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 
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H       4.44983731       1.33416491      -0.80284768 
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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
Properties=species:S:1:pos:R:3 6877=T Molecule=T pbc="F F F" CC1CC#CC1CO=T -1757.85733576=T
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
Properties=species:S:1:pos:R:3 CC1CC#NC1CC=T Molecule=T pbc="F F F" -1862.24981103=T 6878=T
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
Properties=species:S:1:pos:R:3 CC1CC#NC1CO=T Molecule=T pbc="F F F" 6879=T -1676.26227951=T
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 
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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 
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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
Properties=species:S:1:pos:R:3 CN1CC#CC1CC=T pbc="F F F" Molecule=T -1814.20203850=T 6880=T
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 
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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
Properties=species:S:1:pos:R:3 -1731.64250019=T CN1CC#NC1CC=T Molecule=T pbc="F F F" 6881=T
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 
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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
Properties=species:S:1:pos:R:3 6882=T pbc="F F F" Molecule=T CC1CCOC1C=O -1731.00746060=T
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 
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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
Properties=species:S:1:pos:R:3 CC1OCOC1C=O Molecule=T 6883=T pbc="F F F" -1543.68898150=T
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 
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H       0.15132057      -1.52244132       1.49589334 
H       1.85077512       1.05025839       1.97770379 
20
Properties=species:S:1:pos:R:3 CC1CC=OC1CC=T 6884=T Molecule=T pbc="F F F" -1917.80761689=T
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 
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H       0.04084855       0.75001033      -2.85882351 
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H       1.48796202      -1.70557877      -0.34074974 
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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
Properties=species:S:1:pos:R:3 CC1CC=OC1CO=T 6885=T Molecule=T pbc="F F F" -1731.97131515=T
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 
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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 
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H      -0.45222397       1.67660373       1.61043648 
H       1.14930320       1.13122649       2.13885955 
H       0.15620057      -1.16730076       2.12587355 
19
Properties=species:S:1:pos:R:3 6886=T -1804.45618893=T Molecule=T pbc="F F F" CC1NC=OC1CC=T
C       0.07015420       1.37342011      -0.31634673 
C      -0.04529529      -0.09831514       0.00655540 
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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 
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H      -0.00356327       1.52560522      -1.39630664 
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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
Properties=species:S:1:pos:R:3 6887=T -1789.52648365=T Molecule=T pbc="F F F" CN1CC=OC1CC=T
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
Properties=species:S:1:pos:R:3 CC1CCOC1CO=T pbc="F F F" Molecule=T -1849.45363794=T 6888=T
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
Properties=species:S:1:pos:R:3 CC1OCOC1CO=T -1663.20568999=T Molecule=T pbc="F F F" 6889=T
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
Properties=species:S:1:pos:R:3 CC1CCOC1CC=T 6890=T -2033.85796307=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6891=T -1847.54287160=T Molecule=T pbc="F F F" CC1CCOC1CO=T
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
Properties=species:S:1:pos:R:3 -2222.38628042=T CCC1CCC1CC=T 6892=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2036.57633408=T CCC1CCC1CO=T 6893=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1COC1CC=T pbc="F F F" Molecule=T 6894=T -2036.01408560=T
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
Properties=species:S:1:pos:R:3 CCC1COC1CO=T 6895=T -1849.61239783=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC1NCC1CC=T -2094.01855088=T Molecule=T pbc="F F F" 6896=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -2095.98328303=T Molecule=T CCN1CCC1CC=T 6897=T
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
Properties=species:S:1:pos:R:3 6898=T Molecule=T CN1CCOC1CC=T pbc="F F F" -1904.94555530=T
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
Properties=species:S:1:pos:R:3 6899=T COC1CCC1CC=T Molecule=T pbc="F F F" -2030.17322746=T
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
Properties=species:S:1:pos:R:3 COC1CCC1CO=T -1843.95477246=T Molecule=T pbc="F F F" 6900=T
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
Properties=species:S:1:pos:R:3 -1843.07500418=T COC1COC1CC=T Molecule=T pbc="F F F" 6901=T
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
Properties=species:S:1:pos:R:3 COC1COC1CO=T pbc="F F F" Molecule=T 6902=T -1655.40637480=T
C      -0.40990178       1.20615276       0.24435990 
O       0.25113701      -0.00426662      -0.09748508 
C       0.89255404      -0.59043861       0.99800009 
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H       1.32742182      -3.80735985      -0.33117168 
H       2.54671208      -3.12326946       1.89319310 
20
Properties=species:S:1:pos:R:3 6903=T pbc="F F F" Molecule=T -1949.41589635=T CC#CC1CC1CC=T
C       0.09292840       1.49510664       0.01432580 
C       0.04005985       0.04006140       0.02882526 
C       0.00051878      -1.16503387       0.04368893 
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C      -1.34414531      -3.38515200       0.00318210 
C      -2.65038037      -2.61859418      -0.02206860 
C      -1.34328991      -4.65656388      -0.82335292 
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H      -1.56442200      -4.44371711      -1.87571870 
H      -0.37481166      -5.16489149      -0.78039130 
18
Properties=species:S:1:pos:R:3 -1762.68602113=T CC#CC1CC1CO=T 6904=T Molecule=T pbc="F F F"
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 
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H      -0.67532266       1.93184648      -0.60900525 
H      -0.03549160       1.90352606       1.03955439 
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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
Properties=species:S:1:pos:R:3 -1825.44512565=T 6905=T CC#CC1NC1CC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6906=T CC#CC1OC1CC=T Molecule=T -1764.16380593=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6907=T -1939.59662818=T Molecule=T pbc="F F F" CC1CCC1CC#C=T
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 
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H      -1.21484906      -1.69449911      -0.52580750 
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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
Properties=species:S:1:pos:R:3 -1858.27077348=T CC1CCC1CC#N=T Molecule=T pbc="F F F" 6908=T
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 
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H      -1.25505234      -0.38856314      -1.70813198 
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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
Properties=species:S:1:pos:R:3 -1810.36732813=T CC1CCN1CC#C=T Molecule=T pbc="F F F" 6909=T
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 
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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
Properties=species:S:1:pos:R:3 6910=T pbc="F F F" Molecule=T CC1CCN1CC#N=T -1728.16484271=T
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
Properties=species:S:1:pos:R:3 -1817.98529308=T CC1CNC1CC#C=T Molecule=T 6911=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1736.50632608=T pbc="F F F" Molecule=T CC1CNC1CC#N=T 6912=T
C      -0.00549435       1.53475578      -0.13252439 
C      -0.03207943       0.03023272       0.05288100 
C      -1.22384057      -0.65207090      -0.59224151 
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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 
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H      -1.21904303      -0.49016457      -1.67638140 
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H       1.78134428       0.97888149       2.02057725 
H       0.46586131       0.49534678       3.09594857 
18
Properties=species:S:1:pos:R:3 CC1COC1CC#C=T Molecule=T pbc="F F F" -1756.43979187=T 6913=T
C       0.07187729       1.49779161      -0.15477064 
C      -0.06642226       0.01489066       0.11745819 
C      -1.20641763      -0.65872508      -0.61878807 
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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 
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H      -0.82664570       2.03569656       0.16684467 
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H       0.35656149       0.52661318       3.15744325 
H       3.40388647      -2.10724175       4.41320544 
17
Properties=species:S:1:pos:R:3 6914=T CC1COC1CC#N=T Molecule=T pbc="F F F" -1674.20153841=T
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 
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C       2.21675611      -0.73761278       3.08566412 
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H       1.72604036       1.00165938       2.04047242 
H       0.48681839       0.42675126       3.15983242 
18
Properties=species:S:1:pos:R:3 -1753.14599467=T 6915=T CC1OCC1CC#C=T Molecule=T pbc="F F F"
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 
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H       0.08102188       1.79854095      -1.27079555 
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H       0.24582643       0.55452351       3.05575377 
H       3.20844967      -2.03188876       4.57864929 
17
Properties=species:S:1:pos:R:3 -1671.58168638=T 6916=T Molecule=T pbc="F F F" CC1OCC1CC#N=T
C       0.06242787       1.56168943      -0.18018399 
C       0.01127799       0.06191600       0.00935344 
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C       1.27385720      -0.76919302      -0.04365172 
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C       1.07803288       0.13465541       2.44000284 
C       1.97145416      -0.70093429       3.24577881 
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H       0.97168865       2.00399400       0.23516483 
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H       1.64354211       1.01293454       2.11178203 
H       0.27503268       0.50432081       3.08902006 
20
Properties=species:S:1:pos:R:3 -1915.10054104=T CC1CCC1CC=O 6917=T Molecule=T pbc="F F F"
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C      -0.02216958       0.02145951       0.01060780 
C      -1.31380233      -0.56857046      -0.52699009 
C       1.23330958      -0.80914617      -0.12126160 
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C       1.25261558       0.09786927       2.36642512 
C       2.24213781      -0.78971152       3.09366865 
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H       0.53436096       0.48248762       3.09743823 
H       2.98171231      -1.28778415       2.42444276 
19
Properties=species:S:1:pos:R:3 6918=T pbc="F F F" Molecule=T CC1CCC1NC=O -1811.20317074=T
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C       0.05033713      -0.04953180       0.06743631 
C      -1.18845882      -0.78035134      -0.41201626 
C       1.39393801      -0.49694269      -0.46800627 
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C       1.10480620       0.06078635       3.22428167 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1741.16119132=T Molecule=T 6919=T CC1CCC1OC=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
Properties=species:S:1:pos:R:3 CC1CCN1CC=O pbc="F F F" Molecule=T 6920=T -1787.34212318=T
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
Properties=species:S:1:pos:R:3 6921=T -1793.60655021=T Molecule=T pbc="F F F" CC1CNC1CC=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
Properties=species:S:1:pos:R:3 -1731.97006013=T Molecule=T pbc="F F F" CC1COC1CC=O 6922=T
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
Properties=species:S:1:pos:R:3 CC1OCC1CC=O pbc="F F F" Molecule=T -1728.53695582=T 6923=T
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
Properties=species:S:1:pos:R:3 6924=T Molecule=T -1623.70334140=T pbc="F F F" CC1OCC1NC=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
Properties=species:S:1:pos:R:3 6925=T -1604.24992035=T Molecule=T CC1OCC1OC=N pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC1OC=O 6926=T Molecule=T pbc="F F F" -1554.13764167=T
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
Properties=species:S:1:pos:R:3 -2033.96903224=T 6927=T Molecule=T pbc="F F F" CC1CCC1CCO=T
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
Properties=species:S:1:pos:R:3 -1908.37614957=T Molecule=T 6928=T pbc="F F F" CC1CCN1CCO=T
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
Properties=species:S:1:pos:R:3 6929=T CC1CNC1CCO=T Molecule=T pbc="F F F" -1912.52147712=T
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
Properties=species:S:1:pos:R:3 CC1COC1CCO=T -1851.64552851=T 6930=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC1CCO=T -1847.72986942=T 6931=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6932=T CCCC1CC1CC=T -2223.18823753=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1CC1CO=T 6933=T Molecule=T pbc="F F F" -2036.98233271=T
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
Properties=species:S:1:pos:R:3 CCCC1OC1CC=T -2041.01659109=T Molecule=T pbc="F F F" 6934=T
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
Properties=species:S:1:pos:R:3 -2096.27570244=T Molecule=T CCCN1CC1CC=T pbc="F F F" 6935=T
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 
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H       0.04559954       1.86664348      -0.91930808 
H      -0.52011065       2.04791746       0.74515138 
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H      -2.15762175       0.08384385       0.39038311 
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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
Properties=species:S:1:pos:R:3 CCOC1CC1CC=T 6936=T -2033.66029758=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CC1CO=T Molecule=T 6937=T pbc="F F F" -1846.84633609=T
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 
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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
Properties=species:S:1:pos:R:3 COCC1CC1CC=T 6938=T Molecule=T pbc="F F F" -2028.90001075=T
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
Properties=species:S:1:pos:R:3 COCC1CC1CO=T -1842.48577279=T Molecule=T pbc="F F F" 6939=T
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
Properties=species:S:1:pos:R:3 6940=T Molecule=T -1906.97868598=T pbc="F F F" COCC1NC1CC=T
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
Properties=species:S:1:pos:R:3 COCC1OC1CC=T 6941=T Molecule=T pbc="F F F" -1845.47209035=T
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 
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H       1.79058071      -0.08313482      -0.74508705 
H       0.80313313      -2.39325417       0.01637652 
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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
Properties=species:S:1:pos:R:3 6942=T Molecule=T CC1CC=CCC1=O pbc="F F F" -1809.53838812=T
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 
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H       1.90477744      -2.37339028       1.05776669 
H       2.88989901      -0.92393551       1.08031247 
17
Properties=species:S:1:pos:R:3 6943=T -1704.77191721=T Molecule=T pbc="F F F" CC1CC=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
Properties=species:S:1:pos:R:3 CC1CN=CNC1=N -1644.97465738=T Molecule=T pbc="F F F" 6944=T
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
Properties=species:S:1:pos:R:3 CC1CN=CNC1=O -1595.40956695=T Molecule=T pbc="F F F" 6945=T
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 
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H      -0.53287020       1.89979579       0.88340524 
H      -1.93682435      -0.19866487      -0.96706743 
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H       2.52813005      -1.66440072      -1.23147531 
H       2.47982060      -1.71103190       1.30320776 
15
Properties=species:S:1:pos:R:3 CC1CN=COC1=O Molecule=T 6946=T pbc="F F F" -1528.43234378=T
C      -0.02105105       1.54127156      -0.01107626 
C      -0.01084216       0.00548549      -0.01520973 
C      -1.43570044      -0.56551028      -0.06612352 
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C       1.74090231      -1.15493036      -0.62525481 
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H      -1.99455492      -0.24837676       0.81822198 
H       2.53321343      -1.67325676      -1.15213024 
16
Properties=species:S:1:pos:R:3 CC1OC=CCC1=O 6947=T Molecule=T pbc="F F F" -1620.39573899=T
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 
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H       1.78404528      -2.43256073       1.02624184 
H       2.85778249      -1.04727443       1.10795611 
15
Properties=species:S:1:pos:R:3 CC1OC=CNC1=O -1516.12813811=T 6948=T Molecule=T pbc="F F F"
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 
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H       0.63604183      -0.30193440      -2.24486554 
H       2.62580256      -1.72865345      -1.19388207 
H       2.38563829      -1.77627025       1.31398429 
18
Properties=species:S:1:pos:R:3 6949=T -1814.23341397=T Molecule=T pbc="F F F" CC1CCC=CC1=O
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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 
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H       1.20268806       0.26581752      -1.87434585 
H       2.70489737      -1.81012388      -1.21669331 
H       2.62287661      -1.78627379       1.39976004 
17
Properties=species:S:1:pos:R:3 6950=T -1699.65018493=T Molecule=T pbc="F F F" CC1CNC=CC1=O
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C       0.01024559       0.04798655      -0.02203680 
C      -1.38855664      -0.57651805      -0.09448685 
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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 
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H       0.47592497      -0.58288203      -2.03700444 
H       2.47729152      -1.77760158      -1.31527402 
H       2.55964049      -1.85662925       1.34343884 
16
Properties=species:S:1:pos:R:3 6951=T CC1OCC=CC1=O Molecule=T pbc="F F F" -1629.24487752=T
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 
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H       0.99523823       0.15784517      -1.99646740 
H       2.73614965      -1.64737798      -1.22153960 
H       2.66904725      -1.63759691       1.39276292 
20
Properties=species:S:1:pos:R:3 6952=T -1942.51705725=T Molecule=T pbc="F F F" CC1CCCCC1=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 
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H      -1.95705391      -0.13480709       0.96744145 
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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
Properties=species:S:1:pos:R:3 -1837.02455788=T 6953=T Molecule=T pbc="F F F" CC1CCCNC1=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
Properties=species:S:1:pos:R:3 6954=T CC1CCCOC1=N Molecule=T -1820.43383503=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1770.01658674=T CC1CCCOC1=O Molecule=T 6955=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1750.49100211=T CC1CCOCC1=O Molecule=T pbc="F F F" 6956=T
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
Properties=species:S:1:pos:R:3 CC1COCCC1=O Molecule=T pbc="F F F" -1754.84591782=T 6957=T
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
Properties=species:S:1:pos:R:3 6958=T Molecule=T pbc="F F F" CC1COCOC1=N -1635.46035881=T
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
Properties=species:S:1:pos:R:3 6959=T Molecule=T pbc="F F F" CC1COCOC1=O -1584.29260920=T
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
Properties=species:S:1:pos:R:3 -1758.23007639=T 6960=T CC1OCCCC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6961=T -1653.24836973=T Molecule=T pbc="F F F" CC1OCCNC1=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
Properties=species:S:1:pos:R:3 -1636.74047813=T 6962=T Molecule=T pbc="F F F" CC1OCCOC1=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
Properties=species:S:1:pos:R:3 pbc="F F F" 6963=T Molecule=T -1585.22195073=T CC1OCCOC1=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
Properties=species:S:1:pos:R:3 CC1OCNCC1=O Molecule=T 6964=T pbc="F F F" -1630.16982648=T
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 
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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 
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H       1.10697617      -2.24166762      -0.91459477 
H       2.04779179      -2.25383348       1.16906506 
H       2.98398179      -0.80727600       0.79251787 
16
Properties=species:S:1:pos:R:3 6965=T pbc="F F F" Molecule=T -1564.82601045=T CC1OCOCC1=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
Properties=species:S:1:pos:R:3 CC1=CCCC1CC -2111.77769636=T Molecule=T pbc="F F F" 6966=T
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 
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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 
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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
Properties=species:S:1:pos:R:3 CC1=CCCC1CO pbc="F F F" Molecule=T -1927.83647322=T 6967=T
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 
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H      -1.36994407       1.64905248       0.51406269 
H       0.13964584      -0.39254102      -2.11549161 
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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
Properties=species:S:1:pos:R:3 6968=T CC1=CCOC1CC -1925.88178122=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 6969=T Molecule=T pbc="F F F" CC1CCC=CC1O -1922.14182479=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OCC=CC1O Molecule=T -1738.00168115=T 6970=T
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
Properties=species:S:1:pos:R:3 CC1C=CCC1CC Molecule=T -2107.05819764=T pbc="F F F" 6971=T
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
Properties=species:S:1:pos:R:3 6972=T CC1C=CCC1CO Molecule=T pbc="F F F" -1922.96009714=T
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
Properties=species:S:1:pos:R:3 -1818.74332452=T Molecule=T 6973=T pbc="F F F" CC1N=COC1CC
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
Properties=species:S:1:pos:R:3 -1922.08723146=T CC1CC=CCC1O 6974=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1736.49377589=T CC1OC=CCC1O 6975=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6976=T CC1CC=CC1CC -2107.69135470=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6977=T -1923.43763184=T Molecule=T pbc="F F F" CC1CC=CC1CO
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
Properties=species:S:1:pos:R:3 -1817.70416884=T CC1OC=NC1CC Molecule=T pbc="F F F" 6978=T
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
Properties=species:S:1:pos:R:3 -2053.94516868=T CC1CCCCC1O=T Molecule=T pbc="F F F" 6979=T
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
Properties=species:S:1:pos:R:3 -1864.15618479=T Molecule=T pbc="F F F" CC1CCOCC1O=T 6980=T
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
Properties=species:S:1:pos:R:3 CC1COCCC1O=T -1867.87606093=T Molecule=T pbc="F F F" 6981=T
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
Properties=species:S:1:pos:R:3 CC1OCCCC1O=T Molecule=T 6982=T pbc="F F F" -1871.11714733=T
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
Properties=species:S:1:pos:R:3 CC1OCOCC1O=T 6983=T Molecule=T -1679.83280839=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCC1CC=T 6984=T Molecule=T pbc="F F F" -2239.71307188=T
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 
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H      -0.92371030       1.71349784      -0.91694313 
H      -0.97129994       1.74557995       0.84688719 
H      -0.94937844      -0.59136695      -0.05208719 
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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
Properties=species:S:1:pos:R:3 -2055.92998113=T 6985=T Molecule=T pbc="F F F" CC1CCCC1CO=T
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
Properties=species:S:1:pos:R:3 6986=T CC1CCOC1CC=T Molecule=T pbc="F F F" -2054.98495187=T
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
Properties=species:S:1:pos:R:3 6987=T CC1COCC1CC=T Molecule=T pbc="F F F" -2050.38781750=T
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
Properties=species:S:1:pos:R:3 -1864.82510989=T CC1COCC1CO=T Molecule=T pbc="F F F" 6988=T
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
Properties=species:S:1:pos:R:3 -2053.35468227=T CC1OCCC1CC=T pbc="F F F" 6989=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OCCC1CO=T 6990=T -1868.56318380=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCOC1CC=T Molecule=T 6991=T pbc="F F F" -1869.83828304=T
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
Properties=species:S:1:pos:R:3 -1739.56480723=T CC1CCOCC1=O Molecule=T pbc="F F F" 6992=T
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
Properties=species:S:1:pos:R:3 -1553.24155815=T Molecule=T pbc="F F F" CC1OCOCC1=O 6993=T
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
Properties=species:S:1:pos:R:3 6994=T -1926.19867351=T Molecule=T pbc="F F F" CC1CC=OC1CC=T
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
Properties=species:S:1:pos:R:3 CC1CC=OC1CO=T 6995=T Molecule=T pbc="F F F" -1740.50607144=T
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
Properties=species:S:1:pos:R:3 -1822.41048986=T 6996=T Molecule=T pbc="F F F" CC1NC=OC1CC=T
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
Properties=species:S:1:pos:R:3 -1636.22152780=T 6997=T Molecule=T CC1NC=OC1CO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 6998=T -1809.33758509=T Molecule=T pbc="F F F" CC1OC=NC1CC=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 6999=T -1623.24400447=T CC1OC=NC1CO=T
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
Properties=species:S:1:pos:R:3 -1760.23810669=T 7000=T CC1OC=OC1CC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7001=T Molecule=T -1636.82393689=T pbc="F F F" CC1OC=OC1CN=T
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
Properties=species:S:1:pos:R:3 CC1OC=OC1CO=T 7002=T Molecule=T pbc="F F F" -1573.06583729=T
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
Properties=species:S:1:pos:R:3 7003=T CN1CC=OC1CC=T Molecule=T -1797.58433274=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOCC1O=T pbc="F F F" Molecule=T 7004=T -1853.64289115=T
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
Properties=species:S:1:pos:R:3 CC1OCOCC1O=T 7005=T Molecule=T pbc="F F F" -1669.83721005=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1CC=T -2225.95869183=T Molecule=T pbc="F F F" 7006=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1CO=T -2042.64937073=T Molecule=T pbc="F F F" 7007=T
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
Properties=species:S:1:pos:R:3 7008=T CC1CCOC1CC=T pbc="F F F" -2040.76935236=T Molecule=T
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
Properties=species:S:1:pos:R:3 7009=T CC1CCOC1CO=T Molecule=T pbc="F F F" -1857.09921331=T
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
Properties=species:S:1:pos:R:3 CC1OCCC1CC=T -2041.79909540=T Molecule=T pbc="F F F" 7010=T
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
Properties=species:S:1:pos:R:3 CC1OCCC1CO=T -1857.32135166=T Molecule=T pbc="F F F" 7011=T
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
Properties=species:S:1:pos:R:3 7012=T Molecule=T pbc="F F F" O=CCC#CCC#C -1491.12627834=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1407.68634424=T Molecule=T 7013=T O=CCC#CCC#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
Properties=species:S:1:pos:R:3 -1323.16270130=T 7014=T Molecule=T pbc="F F F" O=CCC#NCC#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
Properties=species:S:1:pos:R:3 N=CCC#CNC=O 7015=T Molecule=T pbc="F F F" -1427.93105473=T
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
Properties=species:S:1:pos:R:3 7016=T -1353.74751282=T Molecule=T pbc="F F F" N=CCC#COC=O
N      -0.01544045       1.57219337      -0.18458527 
C       0.02786892       0.31622574      -0.16692901 
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13
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12
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13
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14
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Properties=species:S:1:pos:R:3 CC#CC=OCC#C=T 7039=T Molecule=T pbc="F F F" -1499.11384637=T
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13
Properties=species:S:1:pos:R:3 -1416.10438377=T Molecule=T 7040=T pbc="F F F" CC#CC=OCC#N=T
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Properties=species:S:1:pos:R:3 7041=T -1432.99631117=T Molecule=T pbc="F F F" CC#CC=NNC=O
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13
Properties=species:S:1:pos:R:3 -1362.19630031=T Molecule=T CC#CC=NOC=O pbc="F F F" 7042=T
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14
Properties=species:S:1:pos:R:3 pbc="F F F" CC#CC=ONC=N Molecule=T -1428.35838868=T 7043=T
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13
Properties=species:S:1:pos:R:3 7044=T CC#CC=ONC=O Molecule=T pbc="F F F" -1376.33220612=T
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C      -0.16817320      -2.61582507      -0.22351983 
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13
Properties=species:S:1:pos:R:3 7045=T CC#CC=OOC=N -1364.60342663=T Molecule=T pbc="F F F"
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C       0.03989556      -1.23453152      -0.02325519 
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18
Properties=species:S:1:pos:R:3 CC#CCCC#CC=T 7046=T Molecule=T pbc="F F F" -1807.25801871=T
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C       1.24833295      -3.54640360      -2.27113568 
C       1.90733906      -4.05386965      -3.46622946 
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Properties=species:S:1:pos:R:3 -1618.02061565=T 7047=T Molecule=T pbc="F F F" CC#CCOC#CC=T
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18
Properties=species:S:1:pos:R:3 CC#CCCCC#C=T -1803.69313742=T Molecule=T 7048=T pbc="F F F"
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C       0.02476472      -1.17420599      -0.00182408 
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17
Properties=species:S:1:pos:R:3 -1721.88974802=T 7049=T Molecule=T CC#CCCCC#N=T pbc="F F F"
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C       0.02835306      -1.17968888      -0.00623907 
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C      -1.38975355      -3.21315417       0.17886259 
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16
Properties=species:S:1:pos:R:3 CC#CCNCC#N=T 7050=T Molecule=T -1597.94031264=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 -1614.89624601=T 7051=T Molecule=T pbc="F F F" CC#CCOCC#C=T
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15
Properties=species:S:1:pos:R:3 7052=T CC#CCOCC#N=T Molecule=T -1532.89268109=T pbc="F F F"
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18
Properties=species:S:1:pos:R:3 CC#CCCCC=O 7053=T Molecule=T pbc="F F F" -1777.80146922=T
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Properties=species:S:1:pos:R:3 -1673.79867733=T Molecule=T pbc="F F F" 7054=T CC#CCCNC=O
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C       0.04284937      -0.01495201      -0.00282914 
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Properties=species:S:1:pos:R:3 CC#CCCOC=N -1653.95871045=T Molecule=T pbc="F F F" 7055=T
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Properties=species:S:1:pos:R:3 7056=T CC#CCCOC=O Molecule=T pbc="F F F" -1604.16206903=T
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Properties=species:S:1:pos:R:3 CC#CCOCC=O Molecule=T 7057=T pbc="F F F" -1589.92450669=T
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18
Properties=species:S:1:pos:R:3 -1797.25740030=T CCCC#CCC#C=T 7058=T Molecule=T pbc="F F F"
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C       3.31811680       0.19884494      -1.30820043 
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H       4.34422504       0.46956408      -1.34117042 
17
Properties=species:S:1:pos:R:3 pbc="F F F" 7059=T Molecule=T CCCC#CCC#N=T -1715.38561237=T
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16
Properties=species:S:1:pos:R:3 CCCC#NCC#N=T -1632.58824797=T Molecule=T pbc="F F F" 7060=T
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C       0.00754827       0.05093202      -0.00872857 
C       0.75817413      -0.51074585       1.22257435 
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C      -1.42570965      -0.53285353      -0.01014937 
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H      -1.97299473      -0.18589247       0.87545719 
16
Properties=species:S:1:pos:R:3 CNCC#CCC#N=T pbc="F F F" Molecule=T -1579.48776920=T 7061=T
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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 
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H      -1.98741256      -0.19630936       0.73995694 
15
Properties=species:S:1:pos:R:3 -1495.72215769=T Molecule=T 7062=T pbc="F F F" CNCC#NCC#N=T
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C       0.70395546      -0.51938683       1.15606562 
C       2.12774783      -0.16710544       1.14578299 
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C      -1.33842460      -0.53838705      -0.08869770 
C      -1.98649397      -0.20534095      -1.36167645 
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H       0.62781598      -1.61246901       1.13442174 
H      -1.26946540      -1.63012163      -0.02195033 
H      -2.00813584      -0.20759449       0.72897664 
15
Properties=species:S:1:pos:R:3 -1509.56752661=T 7063=T NCCC#NCC#N=T Molecule=T pbc="F F F"
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C      -0.01176736       0.04782475       0.00200801 
C       0.66684729      -0.56202409      -1.26209925 
C       0.01800962      -0.10177110      -2.48524524 
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C       0.74143957      -0.45018307       1.25407360 
C       0.05697127      -0.10998536       2.49859620 
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H       1.74857032      -0.01459889       1.27495193 
16
Properties=species:S:1:pos:R:3 -1608.96753654=T 7064=T Molecule=T pbc="F F F" OCCC#CCC#C=T
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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 
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H      -0.98566874       0.45206177       4.43495003 
15
Properties=species:S:1:pos:R:3 -1526.70355519=T 7065=T Molecule=T pbc="F F F" OCCC#CCC#N=T
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C       0.72558965      -0.51261920       1.25822785 
C       0.09147512      -0.10356649       2.50808182 
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H       0.78662174      -1.60682461       1.23593189 
H       1.75686692      -0.13665184       1.24627034 
14
Properties=species:S:1:pos:R:3 7066=T OCCC#NCC#N=T pbc="F F F" -1443.36214009=T Molecule=T
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C      -0.02613127       0.00031409       0.00233163 
C       0.69181227      -0.50666903      -1.27020806 
C       0.02079944      -0.08050865      -2.49503108 
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C       0.71593705      -0.52028580       1.25538603 
C       0.06848010      -0.10743196       2.49732520 
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H       0.77340929      -1.61463960       1.23365720 
H       1.74910726      -0.14864696       1.25494281 
17
Properties=species:S:1:pos:R:3 7067=T -1668.46296432=T Molecule=T pbc="F F F" CCCC#CNC=O
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C       0.66541158      -0.49851338      -1.28436448 
C       0.70569451      -1.95545754      -1.33134559 
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C       0.06663195      -0.37948384       2.40656881 
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H       0.61164744      -0.99112987       3.15378814 
17
Properties=species:S:1:pos:R:3 -1649.71674644=T CCCC#COC=N Molecule=T pbc="F F F" 7068=T
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C       0.56285754      -0.51139956       1.14066988 
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H       1.57655274      -0.13199177       1.31962828 
H      -0.02974111      -0.26784452       2.03080532 
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H      -0.97745937      -1.42971979      -1.62346463 
H      -3.13850769      -2.06943047      -1.82784455 
16
Properties=species:S:1:pos:R:3 -1600.37379436=T Molecule=T pbc="F F F" 7069=T CCCC#COC=O
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C       0.00965935       0.16273649       0.00484391 
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C       0.64889812      -1.98250835       1.11271390 
C       0.66433173      -3.17576084       0.97048925 
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C      -1.72306223      -1.14874193      -1.00328831 
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16
Properties=species:S:1:pos:R:3 7070=T pbc="F F F" Molecule=T CCCC#NNC=O -1585.44659912=T
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C      -0.02701793       0.16449638       0.04157955 
C       0.76572908      -0.52121279       1.17888026 
C       0.78420885      -1.97845563       1.07811500 
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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 
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H      -0.44695563       2.00921609       1.13197679 
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H       1.79699754      -0.15246351       1.17479685 
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H      -1.94656175      -0.33155198       0.83540711 
H      -3.01628586      -1.10833747      -0.99137295 
16
Properties=species:S:1:pos:R:3 CCCC#NOC=N -1567.09633971=T Molecule=T 7071=T pbc="F F F"
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 
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O      -1.47402248       0.00455300      -0.19471125 
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N      -3.12632853      -1.19803757      -1.15569186 
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H      -3.28209332      -1.91664936      -1.85931925 
15
Properties=species:S:1:pos:R:3 CCCC#NOC=O pbc="F F F" Molecule=T -1516.97276586=T 7072=T
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C      -0.00142135       0.13463767      -0.01258160 
C      -1.37400490      -0.55870978      -0.13170120 
C      -1.26371007      -2.01390859      -0.07957256 
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C       1.82340733      -1.02154734      -1.05768407 
O       2.51338840      -1.31303180      -1.98373792 
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H       1.96588841      -1.38533825      -0.02263159 
18
Properties=species:S:1:pos:R:3 -1771.71023480=T CCCC=OCC#C=T Molecule=T pbc="F F F" 7073=T
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 
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H      -1.99813913      -0.17207865       0.83698293 
H      -3.27185157       0.28643277      -3.16438691 
17
Properties=species:S:1:pos:R:3 7074=T -1689.49770923=T Molecule=T pbc="F F F" CCCC=OCC#N=T
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C      -0.01420400       0.11281122       0.01101960 
C       0.74012029      -0.38336416       1.26013677 
C       2.20536703      -0.00091708       1.23612182 
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C      -1.42780535      -0.51724231      -0.02014570 
C      -2.17026964      -0.18934553      -1.23555722 
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H      -2.00868784      -0.17637265       0.84566653 
17
Properties=species:S:1:pos:R:3 7075=T CNCC=OCC#C=T Molecule=T -1638.36886520=T pbc="F F F"
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C       2.15680973      -0.02642329       1.15973125 
O       2.85886075       0.18273195       2.11298235 
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C      -1.93409719      -0.27036725      -1.41916239 
C      -2.45322447      -0.06542581      -2.48302382 
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H      -2.90729641       0.11063759      -3.42684275 
16
Properties=species:S:1:pos:R:3 -1555.25523603=T 7076=T Molecule=T pbc="F F F" CNCC=OCC#N=T
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C      -1.34715216      -0.52255190      -0.07948468 
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16
Properties=species:S:1:pos:R:3 7077=T Molecule=T pbc="F F F" OCCC=OCC#C=T -1584.20350286=T
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H      -1.13802160       0.18856599       4.41127954 
15
Properties=species:S:1:pos:R:3 -1502.12714684=T 7078=T OCCC=OCC#N=T Molecule=T pbc="F F F"
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H       1.75812633      -0.09363172       1.30714353 
18
Properties=species:S:1:pos:R:3 CCCC=OCC=O pbc="F F F" Molecule=T 7079=T -1745.78091603=T
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H       2.73589704      -0.51034554      -0.00255572 
17
Properties=species:S:1:pos:R:3 7080=T -1643.29418703=T Molecule=T CCCC=ONC=O pbc="F F F"
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C       0.91595807      -1.93429121       0.55407529 
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17
Properties=species:S:1:pos:R:3 7081=T -1623.94744259=T CCCC=OOC=N Molecule=T pbc="F F F"
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C      -0.01166396       0.03929516      -0.02290788 
C       0.74697027      -0.52398917       1.18453444 
C       0.93660157      -2.02661321       1.11961932 
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H      -1.35870785      -0.44938124      -2.03181943 
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16
Properties=species:S:1:pos:R:3 -1573.83328137=T CCCC=OOC=O 7082=T Molecule=T pbc="F F F"
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C      -0.01328952       0.07994171      -0.02422893 
C       0.72919278      -0.52429276       1.17370017 
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17
Properties=species:S:1:pos:R:3 -1614.09617143=T 7083=T Molecule=T pbc="F F F" CNCC=OCC=O
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C       0.69218388      -0.32979023       1.25889394 
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H      -1.13751811      -1.66055045       0.04004522 
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16
Properties=species:S:1:pos:R:3 -1560.21256084=T OCCC=OCC=O Molecule=T 7084=T pbc="F F F"
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C      -0.03119394      -0.01466697      -0.01830604 
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C       0.10948133       0.27867544      -2.51649721 
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C       0.55580530      -0.68851390       1.22869826 
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H      -1.26810451      -0.28442956       2.42937686 
18
Properties=species:S:1:pos:R:3 7085=T CCN=CCNC=O Molecule=T pbc="F F F" -1709.15758089=T
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C      -0.19004018      -0.79136314       0.53247061 
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C       1.39874761      -0.84846055      -1.26140871 
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C       2.66648629      -1.08288828      -3.44141315 
O       3.77543870      -0.70771201      -3.13486217 
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H       3.00573164       0.55660878      -1.03971418 
H       0.70777338      -1.50095225      -3.04550509 
H       2.41135122      -1.41975291      -4.46569627 
17
Properties=species:S:1:pos:R:3 CCN=CNNC=O Molecule=T pbc="F F F" -1599.32083348=T 7086=T
C      -0.03372317       1.39907245      -0.46584026 
C      -0.40493488      -0.07526362      -0.25055470 
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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 
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H       2.13946197      -1.98720129       1.82200375 
H       2.60868527      -2.30980702       4.00191717 
16
Properties=species:S:1:pos:R:3 pbc="F F F" -1595.62354768=T Molecule=T CC#CC=OCCO=T 7087=T
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 
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H       0.56132413      -5.20560147      -0.91543488 
H       2.39732719      -6.36743043      -0.05463698 
18
Properties=species:S:1:pos:R:3 7088=T CCCC=OC#CC=T -1785.16027276=T Molecule=T pbc="F F F"
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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 
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C       2.51888861      -3.91752093      -4.38342170 
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H       1.73445683      -0.25935127      -1.29015511 
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H       2.03927380      -3.62491605      -5.32386311 
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17
Properties=species:S:1:pos:R:3 7089=T -1677.79277510=T Molecule=T CCNC=OC#CC=T pbc="F F F"
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C       2.72286720      -3.06694288      -4.74570894 
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H       3.35098665      -2.30946251      -5.22704695 
17
Properties=species:S:1:pos:R:3 -1662.69615230=T Molecule=T pbc="F F F" 7090=T CCOC=NC#CC=T
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C       0.02294988       0.00691699      -0.00940776 
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C       2.61347937      -3.20764930      -4.63776009 
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16
Properties=species:S:1:pos:R:3 -1611.55789563=T Molecule=T pbc="F F F" CCOC=OC#CC=T 7091=T
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C       0.03330882      -0.00303029      -0.02644297 
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C       0.78118028      -1.86913120      -1.25944342 
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C       2.65048864      -3.20828734      -4.65186720 
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16
Properties=species:S:1:pos:R:3 7092=T Molecule=T pbc="F F F" COCC=OC#CC=T -1587.10824419=T
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C       0.61720022      -0.63573919      -1.07659217 
C       0.54391159      -2.15077158      -0.91645859 
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C       1.68309886      -3.48792467      -2.91109506 
C       2.30259750      -4.23185963      -3.99414063 
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18
Properties=species:S:1:pos:R:3 CCCC=OCC#C=T Molecule=T 7093=T pbc="F F F" -1777.49461709=T
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C       0.01525225       0.10691373       0.04346924 
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17
Properties=species:S:1:pos:R:3 7094=T Molecule=T -1694.73741329=T pbc="F F F" CCCC=OCC#N=T
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C       0.67093068      -2.08531776      -1.14247791 
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H      -0.47942159       2.05035833       0.82414735 
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17
Properties=species:S:1:pos:R:3 pbc="F F F" 7095=T Molecule=T CCNC=OCC#C=T -1673.96496734=T
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Properties=species:S:1:pos:R:3 7096=T CCNC=OCC#N=T -1591.05025867=T Molecule=T pbc="F F F"
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Properties=species:S:1:pos:R:3 7097=T Molecule=T pbc="F F F" -1657.38867721=T CCOC=NCC#C=T
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H       1.69178581      -6.07777456       2.67141918 
16
Properties=species:S:1:pos:R:3 pbc="F F F" -1574.08365765=T Molecule=T CCOC=NCC#N=T 7098=T
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C       1.57287188      -3.81592231       2.48669717 
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H       0.94924100      -1.96455718       3.25066179 
16
Properties=species:S:1:pos:R:3 -1605.72080255=T Molecule=T pbc="F F F" CCOC=OCC#C=T 7099=T
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15
Properties=species:S:1:pos:R:3 7100=T CCOC=OCC#N=T Molecule=T pbc="F F F" -1523.00313185=T
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C       1.57457739      -3.81631224       2.51219588 
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16
Properties=species:S:1:pos:R:3 7101=T Molecule=T pbc="F F F" COCC=OCC#C=T -1580.34243709=T
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15
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16
Properties=species:S:1:pos:R:3 -1588.08527643=T 7103=T Molecule=T pbc="F F F" OCCC=OCC#C=T
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Properties=species:S:1:pos:R:3 7104=T -1505.17558784=T Molecule=T pbc="F F F" OCCC=OCC#N=T
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18
Properties=species:S:1:pos:R:3 CCCC=NNC=O -1711.42728264=T Molecule=T 7105=T pbc="F F F"
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H      -3.96186322      -4.12232464       0.15725899 
17
Properties=species:S:1:pos:R:3 -1640.87576553=T CCCC=NOC=O Molecule=T pbc="F F F" 7106=T
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18
Properties=species:S:1:pos:R:3 -1753.94104917=T Molecule=T pbc="F F F" CCCC=OCC=O 7107=T
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C       0.14343121       0.09582351       0.06291431 
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18
Properties=species:S:1:pos:R:3 7108=T Molecule=T CCCC=ONC=N pbc="F F F" -1707.13511787=T
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Properties=species:S:1:pos:R:3 7109=T Molecule=T CCCC=ONC=O pbc="F F F" -1655.47414582=T
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Properties=species:S:1:pos:R:3 CCCC=OOC=N 7110=T Molecule=T pbc="F F F" -1646.10040937=T
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Properties=species:S:1:pos:R:3 -1647.84990577=T 7111=T Molecule=T CCNC=OCC=O pbc="F F F"
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Properties=species:S:1:pos:R:3 7112=T -1603.88282731=T Molecule=T pbc="F F F" CCNC=ONC=N
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16
Properties=species:S:1:pos:R:3 7113=T -1543.25223491=T Molecule=T pbc="F F F" CCNC=ONC=O
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C       0.01844323       0.07637923       0.32000230 
N      -1.27066680      -0.60258593       0.32593529 
C      -1.40013403      -1.88819972      -0.14186803 
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C      -3.17330630      -3.66716244      -0.18154203 
O      -2.50590401      -4.63622099      -0.41434394 
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H      -3.44779016      -1.68941381       0.20589537 
H      -4.27749873      -3.70124769      -0.06784715 
16
Properties=species:S:1:pos:R:3 CCNC=OOC=N -1536.61004718=T Molecule=T pbc="F F F" 7114=T
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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 
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H      -0.24871661      -0.61516219       0.64251628 
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H       0.59119601      -3.97748776      -2.43222134 
H       1.97309591      -4.76762864      -4.08257937 
17
Properties=species:S:1:pos:R:3 pbc="F F F" CCOC=NCC=O Molecule=T 7115=T -1631.59992056=T
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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 
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H      -0.02299732      -2.20743276      -3.29214232 
H       2.43327584      -2.02616372      -2.48847252 
16
Properties=species:S:1:pos:R:3 CCOC=NNC=O Molecule=T 7116=T pbc="F F F" -1533.29114960=T
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 
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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
Properties=species:S:1:pos:R:3 7117=T CCOC=OCC=O Molecule=T pbc="F F F" -1582.51989495=T
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 
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H       2.59027552      -2.53145310      -2.28552783 
H       0.76810815      -4.40674304      -1.87590173 
16
Properties=species:S:1:pos:R:3 CCOC=ONC=N 7118=T Molecule=T -1532.99308260=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 CCOC=ONC=O 7119=T Molecule=T -1481.43564961=T pbc="F F F"
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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 
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H      -1.02472432      -0.30421439       0.07918769 
H       1.62698281      -1.57362333      -2.89735996 
H       2.08573948      -3.61614509      -3.66807656 
16
Properties=species:S:1:pos:R:3 -1517.23318229=T CNCC=OOC=N Molecule=T pbc="F F F" 7121=T
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N      -0.37216447       0.36159820      -0.56981704 
C       0.05126390      -0.53877079      -1.61560901 
C       0.47033496      -1.92622037      -1.14158185 
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C       1.45130049      -3.91512970      -1.94462795 
N       1.98720031      -4.54104646      -2.89386398 
H       1.29644854       0.04608789       0.77048129 
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H       0.30698747       1.49588162       1.05113220 
H      -1.06349011      -0.10541460       0.00774820 
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H       0.88038319      -0.10098719      -2.18233094 
H       1.24177170      -4.24948288      -0.92839957 
H       2.22999981      -5.48363958      -2.59168901 
16
Properties=species:S:1:pos:R:3 -1518.06902490=T 7122=T Molecule=T pbc="F F F" COCC=NNC=O
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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 
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H       1.83368845      -3.84950292      -0.07776186 
H      -0.02891800      -1.85565144       2.07016735 
H       0.08532198      -3.82815930       3.17150460 
15
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 7123=T -1442.74341575=T COCC=NOC=O
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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 
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H       1.80861942       0.17837220      -0.23803900 
H       1.83581490      -3.31956248       0.31631257 
H      -0.25590872      -3.67429644      -0.59640123 
16
Properties=species:S:1:pos:R:3 pbc="F F F" 7124=T Molecule=T COCC=OCC=O -1557.31032954=T
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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
Properties=species:S:1:pos:R:3 COCC=ONC=N 7125=T Molecule=T pbc="F F F" -1507.93349196=T
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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
Properties=species:S:1:pos:R:3 7126=T COCC=ONC=O Molecule=T pbc="F F F" -1456.15329310=T
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
Properties=species:S:1:pos:R:3 7127=T -1447.46793454=T Molecule=T pbc="F F F" COCC=OOC=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
Properties=species:S:1:pos:R:3 OCCC=NNC=O pbc="F F F" Molecule=T -1522.41139042=T 7128=T
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C       0.20411731      -0.00207020      -0.02586869 
C      -1.18958952      -0.61117611       0.02241229 
C      -1.18549360      -2.12108525       0.04318935 
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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
Properties=species:S:1:pos:R:3 -1451.31205755=T OCCC=NOC=O Molecule=T pbc="F F F" 7129=T
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C       0.04755061       0.02026420       0.00924761 
C      -1.29000870      -0.70664422      -0.02456547 
C      -1.16716733      -2.19319963      -0.15714631 
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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
Properties=species:S:1:pos:R:3 7130=T OCCC=OCC=O Molecule=T pbc="F F F" -1564.35600586=T
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
Properties=species:S:1:pos:R:3 7131=T OCCC=ONC=N -1517.89457727=T Molecule=T pbc="F F F"
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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 
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H      -3.17138698      -2.20547604       0.02270865 
H      -3.66088208      -4.34705688       0.01528445 
H      -2.10809345      -5.96352258      -0.00965787 
15
Properties=species:S:1:pos:R:3 -1466.09869068=T OCCC=ONC=O 7132=T Molecule=T pbc="F F F"
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C       0.02892567       0.13123417       0.00247841 
C      -1.32077246      -0.57242252       0.01194884 
C      -1.17941284      -2.08744193       0.00192213 
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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
Properties=species:S:1:pos:R:3 7133=T Molecule=T pbc="F F F" OCCC=OOC=N -1456.28758013=T
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H      -3.65950468      -5.58915832       0.00716140 
22
Properties=species:S:1:pos:R:3 CCCC=OCCC=T Molecule=T 7134=T pbc="F F F" -2063.29694229=T
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20
Properties=species:S:1:pos:R:3 7135=T CCCC=OCCO=T Molecule=T pbc="F F F" -1873.98925817=T
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H       0.30359822      -4.67574127       2.12830311 
H       1.82027564      -4.65372253       1.22326993 
H       2.00998321      -5.82662603       3.23523769 
20
Properties=species:S:1:pos:R:3 CCCC=OCOC=T Molecule=T pbc="F F F" -1865.16082745=T 7136=T
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 
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C      -2.61883869      -2.87064603       0.05149211 
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C      -3.67105533      -4.95504162       0.02955822 
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H       0.42436929      -0.24431896       1.04374412 
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H      -3.02490602      -2.62622671       1.05208880 
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H      -4.42719872      -4.64208597      -0.70820576 
21
Properties=species:S:1:pos:R:3 -1956.40509681=T pbc="F F F" Molecule=T CCCC=ONCC=T 7137=T
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 
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C       1.06324896      -4.10407208       2.74048694 
C       2.54124550      -4.49689469       2.79533821 
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20
Properties=species:S:1:pos:R:3 7138=T CCCC=OOCC=T Molecule=T pbc="F F F" -1892.35520531=T
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C      -0.01810421       0.05627437       0.00328095 
C      -1.37542322      -0.64719623       0.01152437 
C      -1.26346623      -2.15847324       0.00246683 
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C      -3.95775716      -4.60989357       0.01607276 
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H      -4.48840660      -4.23291967      -0.86282448 
19
Properties=species:S:1:pos:R:3 7139=T CCNC=OCCO=T Molecule=T pbc="F F F" -1767.20597183=T
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C      -0.09960484       0.17909078       0.51685650 
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C      -3.06679860      -3.68187610      -0.42456005 
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19
Properties=species:S:1:pos:R:3 7140=T Molecule=T pbc="F F F" CCNC=OCOC=T -1763.16794840=T
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C      -0.05576773       0.41534977      -0.68366346 
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C      -0.03358183      -1.88166811      -1.58476569 
O      -1.06590250      -2.23439956      -1.04056570 
C       0.74419089      -2.86426216      -2.46110560 
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H       0.33949479       1.56918811       1.11119876 
H      -1.04379342       0.06456519      -0.37752928 
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H       2.07132122      -3.47863232      -4.67802183 
H       3.53468006      -2.59916365      -4.15694155 
20
Properties=species:S:1:pos:R:3 CCNC=ONCC=T -1842.50334306=T Molecule=T 7141=T pbc="F F F"
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 
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H      -0.11856760      -0.67186181       0.61185245 
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H       1.08257152      -4.16813084      -2.21899168 
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H       2.70588975      -3.36883629      -4.72441721 
H       3.39244488      -3.93738838      -3.19372837 
H       2.40966786      -5.02787579      -4.19410597 
19
Properties=species:S:1:pos:R:3 CCNC=OOCC=T pbc="F F F" Molecule=T -1781.06389095=T 7142=T
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 
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19
Properties=species:S:1:pos:R:3 CCOC=NCCO=T Molecule=T -1751.35947521=T pbc="F F F" 7143=T
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 
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C       1.87635100      -2.84669681      -1.78569433 
C       0.95115557      -3.21133959      -2.96085795 
O       1.63439880      -3.91888165      -3.97965483 
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19
Properties=species:S:1:pos:R:3 7144=T -1746.55651774=T Molecule=T pbc="F F F" CCOC=NCOC=T
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 
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C       2.10227408      -4.27912081      -3.63606196 
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19
Properties=species:S:1:pos:R:3 7145=T -1758.05374623=T Molecule=T pbc="F F F" CCOC=NOCC=T
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C       0.01850747      -0.00167465      -0.02292413 
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C       0.68621273      -1.94710899      -1.16828763 
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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 
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H       2.35793974      -4.91916048      -4.09548259 
18
Properties=species:S:1:pos:R:3 CCOC=OCCO=T -1702.88687877=T 7146=T Molecule=T pbc="F F F"
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C      -0.03050744       0.00682570       0.00226482 
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C      -2.85997050      -3.97278478       0.00845649 
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H      -2.32928572      -4.36969074       0.88552257 
H      -4.29577498      -5.28539199       0.01560140 
19
Properties=species:S:1:pos:R:3 -1763.90087946=T 7147=T Molecule=T pbc="F F F" CCOC=OCNC=T
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C       0.31831010      -0.14852793       0.01903025 
O       0.54961672      -0.61058294      -1.32883018 
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C       0.79076816      -2.31301486      -2.96851497 
N       1.16519540      -3.69118601      -3.20091439 
C       2.54267518      -3.99333772      -2.81502068 
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H       2.78146155      -3.75850928      -1.76580499 
H       2.73496069      -5.05751388      -2.97843821 
18
Properties=species:S:1:pos:R:3 CCOC=OCOC=T 7148=T Molecule=T pbc="F F F" -1693.91349336=T
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C       0.01743929      -0.00583303      -0.02971141 
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C       0.70371202      -1.93475389      -1.21060653 
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C       2.11778600      -4.25966061      -3.66824561 
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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
Properties=species:S:1:pos:R:3 COCC=OCCO=T -1675.78788235=T Molecule=T 7149=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC=OCOC=T -1666.44050130=T Molecule=T pbc="F F F" 7150=T
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
Properties=species:S:1:pos:R:3 OCCC=OCCO=T Molecule=T pbc="F F F" 7151=T -1684.59937031=T
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
Properties=species:S:1:pos:R:3 -1896.05437363=T pbc="F F F" Molecule=T 7152=T CC#CCCCCO=T
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
Properties=species:S:1:pos:R:3 -1709.65582341=T 7153=T CC#CCOCCO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCC#CC=T 7154=T Molecule=T pbc="F F F" -2085.79566680=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 7155=T Molecule=T CCCCOC#CC=T -1899.24714181=T
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
Properties=species:S:1:pos:R:3 7156=T -1894.26095157=T pbc="F F F" CCOCCC#CC=T Molecule=T
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
Properties=species:S:1:pos:R:3 7157=T pbc="F F F" Molecule=T COCCCC#CC=T -1893.32533495=T
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
Properties=species:S:1:pos:R:3 COCCOC#CC=T Molecule=T pbc="F F F" -1703.83818312=T 7158=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCCOCC#C=T Molecule=T -1890.20724040=T 7159=T
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
Properties=species:S:1:pos:R:3 7160=T CCCCOCC#N=T Molecule=T -1808.77282657=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2079.68309706=T CCCCCCC#C=T 7161=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7162=T -1998.37669516=T Molecule=T pbc="F F F" CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 7163=T Molecule=T pbc="F F F" CCCCOCC#C=T -1893.54810081=T
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
Properties=species:S:1:pos:R:3 CCCCOCC#N=T Molecule=T pbc="F F F" 7164=T -1811.84699546=T
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
Properties=species:S:1:pos:R:3 CCCNCCC#N=T -1864.62179682=T Molecule=T pbc="F F F" 7165=T
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
Properties=species:S:1:pos:R:3 7166=T -1890.72807326=T Molecule=T pbc="F F F" CCOCCCC#C=T
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
Properties=species:S:1:pos:R:3 -1809.49069740=T CCOCCCC#N=T Molecule=T 7167=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1677.67982340=T 7168=T CNCCOCC#N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1886.61098363=T 7169=T Molecule=T pbc="F F F" COCCCCC#C=T
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
Properties=species:S:1:pos:R:3 -1805.00902477=T COCCCCC#N=T Molecule=T 7170=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7171=T COCCOCC#C=T Molecule=T pbc="F F F" -1699.43745922=T
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
Properties=species:S:1:pos:R:3 -1619.27124202=T COCCOCC#N=T Molecule=T pbc="F F F" 7172=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCCCOCC#C=T Molecule=T -1704.18896092=T 7173=T
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
Properties=species:S:1:pos:R:3 7174=T OCCCOCC#N=T Molecule=T pbc="F F F" -1622.35105850=T
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
Properties=species:S:1:pos:R:3 7175=T CCCCOCC=O Molecule=T pbc="F F F" -1864.54147561=T
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
Properties=species:S:1:pos:R:3 CCCCONC=O 7176=T Molecule=T -1762.54043893=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 7177=T Molecule=T CCCCOOC=N -1744.18829700=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1694.49205709=T Molecule=T 7178=T CCCCOOC=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
Properties=species:S:1:pos:R:3 7179=T pbc="F F F" Molecule=T CCCCCCC=O -2054.12902895=T
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
Properties=species:S:1:pos:R:3 7180=T Molecule=T CCCCCNC=O pbc="F F F" -1951.85628067=T
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
Properties=species:S:1:pos:R:3 7181=T -1884.13357625=T Molecule=T CCCCCOC=O pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 7182=T Molecule=T CCCCOCC=O pbc="F F F" -1868.79285226=T
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 
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H       0.75871711      -2.28805083      -3.42689389 
H       2.36479820      -2.14530859      -2.69464610 
H       0.57090141      -4.61919752      -2.23413872 
20
Properties=species:S:1:pos:R:3 CCOCCCC=O 7183=T Molecule=T pbc="F F F" -1866.13597717=T
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
Properties=species:S:1:pos:R:3 7184=T -1736.31430818=T Molecule=T pbc="F F F" CNCCOCC=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
Properties=species:S:1:pos:R:3 -1861.39263309=T COCCCCC=O Molecule=T 7185=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCNC=O Molecule=T pbc="F F F" 7186=T -1759.68840839=T
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
Properties=species:S:1:pos:R:3 -1738.00670122=T Molecule=T pbc="F F F" COCCCOC=N 7187=T
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
Properties=species:S:1:pos:R:3 7188=T -1689.47449138=T Molecule=T pbc="F F F" COCCCOC=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
Properties=species:S:1:pos:R:3 -1675.26955953=T 7189=T Molecule=T pbc="F F F" COCCOCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 7190=T Molecule=T OCCCOCC=O -1679.29252273=T
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
Properties=species:S:1:pos:R:3 -1982.40093159=T CCCCOCCO=T 7191=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T 7192=T Molecule=T pbc="F F F" -2361.33193709=T
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
Properties=species:S:1:pos:R:3 7193=T -2171.91130127=T Molecule=T CCCCCCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCOC=T Molecule=T -2168.95133910=T pbc="F F F" 7194=T
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
Properties=species:S:1:pos:R:3 CCCCCOCC=T -2174.50228786=T Molecule=T pbc="F F F" 7195=T
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
Properties=species:S:1:pos:R:3 -2177.58335936=T CCCCOCCC=T Molecule=T 7196=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1988.30956075=T CCCCOCCO=T 7197=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCOCOC=T -1983.23802922=T 7198=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCCCO=T 7199=T Molecule=T -1985.39791681=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCCOC=T 7200=T Molecule=T -1980.04400602=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCCCO=T 7201=T Molecule=T pbc="F F F" -1979.56835384=T
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
Properties=species:S:1:pos:R:3 COCCCCOC=T 7202=T Molecule=T pbc="F F F" -1975.71481820=T
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
Properties=species:S:1:pos:R:3 7203=T COCCOCCO=T Molecule=T pbc="F F F" -1793.82053094=T
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
Properties=species:S:1:pos:R:3 -1791.00489595=T COCCOCOC=T Molecule=T pbc="F F F" 7204=T
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
Properties=species:S:1:pos:R:3 OCCCOCCO=T Molecule=T pbc="F F F" 7205=T -1798.95355840=T
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
Properties=species:S:1:pos:R:3 CC#CC=OCC=O -1479.72568630=T Molecule=T 7206=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1377.27409783=T Molecule=T 7208=T pbc="F F F" CC#CC=OCN=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
Properties=species:S:1:pos:R:3 pbc="F F F" 7209=T Molecule=T CC#CC=OCCC=T -1785.26820439=T
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
Properties=species:S:1:pos:R:3 7210=T -1601.58802519=T Molecule=T pbc="F F F" CC#CC=OCCO=T
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
Properties=species:S:1:pos:R:3 7211=T -1672.45266952=T Molecule=T pbc="F F F" CC#CC=ONCC=T
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
Properties=species:S:1:pos:R:3 CC#CCCCC=O -1785.16090027=T 7212=T Molecule=T pbc="F F F"
C       0.77695393       1.07898667       0.68874655 
C       0.34008997      -0.27234833       0.36678254 
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C       1.44273031      -2.82034616      -2.00703169 
O       0.53519336      -4.77120508      -0.96380382 
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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 
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H       1.95455569      -3.52989588      -2.65775606 
H       0.87757079      -2.09408194      -2.60034558 
17
Properties=species:S:1:pos:R:3 7213=T Molecule=T -1682.23805218=T pbc="F F F" CC#CCCCN=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 
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O       0.09698022      -4.55142173      -1.74606765 
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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
Properties=species:S:1:pos:R:3 CC#CCNCN=O 7214=T Molecule=T pbc="F F F" -1558.58291875=T
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 
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C       0.69222294      -3.28336372      -1.19968323 
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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
Properties=species:S:1:pos:R:3 CC#CCOCC=O pbc="F F F" Molecule=T -1599.59317258=T 7216=T
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 
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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
Properties=species:S:1:pos:R:3 -1495.22328766=T Molecule=T CC#CCOCN=O pbc="F F F" 7217=T
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
Properties=species:S:1:pos:R:3 7218=T -2086.16903493=T CC#CCCCCC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7219=T -1899.41845190=T pbc="F F F" CC#CCCCCO=T Molecule=T
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 
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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
Properties=species:S:1:pos:R:3 -1900.00015317=T 7220=T Molecule=T pbc="F F F" CC#CCOCCC=T
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
Properties=species:S:1:pos:R:3 7221=T CC#CCOCCO=T -1714.99969405=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1473.33512987=T CC=OC=OCC#C=T 7222=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7223=T -1390.01191254=T Molecule=T pbc="F F F" CC=OC=OCC#N=T
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
Properties=species:S:1:pos:R:3 -1371.38178391=T NC=OC=OCC#C=T Molecule=T pbc="F F F" 7226=T
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
Properties=species:S:1:pos:R:3 -1288.09872719=T pbc="F F F" Molecule=T NC=OC=OCC#N=T 7227=T
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
Properties=species:S:1:pos:R:3 7228=T Molecule=T pbc="F F F" CC=OC=NNC=N -1466.88056747=T
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
Properties=species:S:1:pos:R:3 7229=T CC=OC=NNC=O Molecule=T -1413.95704637=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1336.96790961=T CC=OC=NOC=O Molecule=T pbc="F F F" 7230=T
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
Properties=species:S:1:pos:R:3 -1407.31611366=T Molecule=T CC=OC=ONC=N pbc="F F F" 7231=T
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 
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C      -2.48417727      -2.83405908       0.01032740 
N      -3.70049896      -2.48116514       0.02419087 
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H      -0.39533228       1.90407915      -0.85768177 
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H      -2.11714718      -3.86789592       0.00087101 
H      -4.29758219      -3.30683459       0.02531748 
13
Properties=species:S:1:pos:R:3 7232=T Molecule=T CC=OC=ONC=O pbc="F F F" -1354.45910855=T
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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 
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H      -0.01832315       1.80527795       1.15665069 
H      -0.03365163      -2.35132686      -0.45929779 
H       0.00879641      -3.89228031      -2.11788037 
13
Properties=species:S:1:pos:R:3 -1333.19532269=T CC=OC=OOC=N Molecule=T 7233=T pbc="F F F"
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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 
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H       0.44505095       1.79435311      -0.61060136 
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H       1.82797005       0.96274002       0.06764976 
H      -1.22267813      -3.44474789      -2.61408769 
H       0.82904643      -4.08364215      -3.40762292 
14
Properties=species:S:1:pos:R:3 NC=OC=NNC=N Molecule=T pbc="F F F" -1365.25666399=T 7239=T
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C      -0.02152069       0.15220536       0.00802645 
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13
Properties=species:S:1:pos:R:3 NC=OC=NNC=O -1312.25721423=T Molecule=T pbc="F F F" 7240=T
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H      -1.81184396      -3.98491966      -0.15711891 
12
Properties=species:S:1:pos:R:3 pbc="F F F" NC=OC=NOC=O Molecule=T -1234.61295760=T 7241=T
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C      -0.23068714      -0.27830176       0.08226393 
O       0.54424743      -1.21749786       0.07710665 
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N      -2.52606075       0.49345104       0.20646406 
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H      -3.50011678       0.19710777       0.28781034 
H      -0.96262493      -2.51346623      -1.22360530 
13
Properties=species:S:1:pos:R:3 -1306.21869061=T NC=OC=ONC=N Molecule=T 7242=T pbc="F F F"
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C       0.06180363      -0.04719518       0.00026688 
O       1.01154571      -0.81335228      -0.01263030 
C      -1.40076248      -0.56139768       0.01200744 
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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 
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H      -2.12764967      -3.85049049       0.00127122 
H      -4.30168317      -3.26125627       0.02591205 
12
Properties=species:S:1:pos:R:3 7243=T NC=OC=ONC=O -1253.27759924=T pbc="F F F" Molecule=T
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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
Properties=species:S:1:pos:R:3 NC=OC=OOC=N Molecule=T 7244=T pbc="F F F" -1233.56627180=T
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
Properties=species:S:1:pos:R:3 7246=T CCCC=OCC#C=T Molecule=T pbc="F F F" -1777.20219767=T
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
Properties=species:S:1:pos:R:3 7247=T Molecule=T pbc="F F F" -1694.41738347=T CCCC=OCC#N=T
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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 
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H       1.68282223      -0.37633877       1.32878939 
H      -1.63553768      -1.56945612      -1.77615022 
H      -1.09182245      -2.49429282      -0.39387398 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCOC=OCC#C=T -1593.82510555=T 7248=T
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C      -0.49015858       0.35639415      -0.05571492 
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C      -0.92797522      -1.10526920      -0.06363170 
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C      -2.39455700      -1.46475152      -0.33939069 
C      -3.08281680      -0.62131231      -1.30573631 
C      -3.65146566       0.06769722      -2.10925748 
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H      -1.14106928       0.73809538       1.98819781 
H      -0.72211338       0.76344301      -1.05271723 
H       1.18209516      -0.47936903       0.32689883 
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H      -2.91299981      -1.41878792       0.62948987 
H      -4.15316972       0.67544445      -2.82140834 
15
Properties=species:S:1:pos:R:3 pbc="F F F" CCOC=OCC#N=T Molecule=T -1510.00803826=T 7249=T
C      -1.24455024       1.33542725       0.71867771 
C      -0.39477988       0.29173639      -0.02758736 
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C      -1.01508262      -1.09667528       0.06403515 
O      -0.41400660      -2.00802194       0.58166629 
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C      -2.81987663      -0.54664807      -1.62729776 
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H      -2.53506144      -2.40563302      -0.68072917 
H      -3.13595566      -1.11663889       0.35810805 
17
Properties=species:S:1:pos:R:3 7250=T CNCC=OCC#C=T Molecule=T pbc="F F F" -1662.80157389=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1580.47170404=T Molecule=T 7251=T CNCC=OCC#N=T
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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
Properties=species:S:1:pos:R:3 CCCC=NNC=O -1711.36766924=T Molecule=T pbc="F F F" 7252=T
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C      -0.10288586       0.17687793       0.03207510 
C       0.65103537      -0.47894778       1.20790737 
C      -1.54180327      -0.31843512      -0.00626427 
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C      -2.78306217      -2.40660985      -0.60213779 
O      -3.90250321      -2.05554881      -0.30365947 
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H      -0.53818007       2.16573869      -0.74139039 
H      -0.52804241       2.06278283       1.01594674 
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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
Properties=species:S:1:pos:R:3 -1641.12488679=T CCCC=NOC=O Molecule=T pbc="F F F" 7253=T
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C      -0.00113621      -0.25363460       0.28937510 
C       0.64106994       0.18057259       1.60841780 
C      -1.34900581      -0.89701213       0.50279339 
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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 
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H       0.03566012       0.94404165       2.10389469 
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H       1.63579896       0.59474399       1.41890328 
H      -2.85837723      -1.39953621       1.56001811 
H      -3.64501310      -0.73631746      -0.43963408 
18
Properties=species:S:1:pos:R:3 7254=T -1753.70949817=T Molecule=T pbc="F F F" CCCC=OCC=O
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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 
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C      -2.78722566      -2.22959087      -0.09188124 
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H      -3.70646955      -1.66658086       0.17349376 
18
Properties=species:S:1:pos:R:3 7255=T Molecule=T CCCC=ONC=N pbc="F F F" -1715.89954263=T
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C       0.03347430      -0.09750661       0.15608746 
C       0.99612163      -0.25159643       1.34047393 
C      -1.37201090      -0.53108994       0.56970892 
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C      -3.32547886      -1.79964235      -0.17526059 
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H      -3.76588947      -1.45006659       0.76028058 
H      -4.80818836      -2.78668946      -0.78606828 
17
Properties=species:S:1:pos:R:3 7256=T Molecule=T CCCC=ONC=O pbc="F F F" -1655.42394506=T
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C      -0.00203218      -0.00641066       0.05363400 
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C      -2.95156946      -2.40698756      -0.16151284 
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Properties=species:S:1:pos:R:3 -1646.29995738=T 7257=T Molecule=T CCCC=OOC=N pbc="F F F"
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C       0.54953029      -0.89496095       0.39323599 
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H      -4.77721660      -2.00802664      -1.78455702 
16
Properties=species:S:1:pos:R:3 7258=T Molecule=T pbc="F F F" CCNC=ONC=O -1532.60841930=T
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H       0.11012714      -0.57418409       4.43780000 
16
Properties=species:S:1:pos:R:3 CCNC=OOC=N Molecule=T 7259=T pbc="F F F" -1523.86470235=T
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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
Properties=species:S:1:pos:R:3 CCOC=NNC=O -1527.57579335=T Molecule=T 7260=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7261=T -1455.64940300=T Molecule=T pbc="F F F" CCOC=NOC=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
Properties=species:S:1:pos:R:3 -1569.15457077=T CCOC=OCC=O Molecule=T pbc="F F F" 7262=T
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
Properties=species:S:1:pos:R:3 CCOC=ONC=N pbc="F F F" Molecule=T -1531.25362635=T 7263=T
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
Properties=species:S:1:pos:R:3 7264=T CCOC=ONC=O Molecule=T pbc="F F F" -1470.86086004=T
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
Properties=species:S:1:pos:R:3 7265=T pbc="F F F" Molecule=T CCOC=OOC=N -1460.11476038=T
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
Properties=species:S:1:pos:R:3 -1640.15663968=T 7266=T Molecule=T pbc="F F F" CNCC=OCC=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
Properties=species:S:1:pos:R:3 CNCC=ONC=N 7267=T -1597.04171908=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNCC=ONC=O -1536.38916385=T Molecule=T 7268=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7269=T CNCC=OOC=N Molecule=T pbc="F F F" -1530.59662394=T
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
Properties=species:S:1:pos:R:3 CCCCCCC#C=T Molecule=T 7270=T pbc="F F F" -2078.34085430=T
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
Properties=species:S:1:pos:R:3 -1997.12481377=T 7271=T Molecule=T pbc="F F F" CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 7272=T -1893.02475792=T Molecule=T pbc="F F F" CCCCOCC#C=T
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
Properties=species:S:1:pos:R:3 7273=T CCCCOCC#N=T Molecule=T pbc="F F F" -1811.42970166=T
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
Properties=species:S:1:pos:R:3 CCCNCCC#N=T -1863.54373555=T Molecule=T pbc="F F F" 7274=T
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
Properties=species:S:1:pos:R:3 CCCC#NNCC=T Molecule=T -1865.95776448=T pbc="F F F" 7275=T
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
Properties=species:S:1:pos:R:3 -1894.85018296=T 7276=T Molecule=T pbc="F F F" CCOCCCC#C=T
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
Properties=species:S:1:pos:R:3 CCOCCCC#N=T Molecule=T 7277=T pbc="F F F" -1813.18547316=T
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
Properties=species:S:1:pos:R:3 7278=T -1708.34244609=T Molecule=T CCOCOCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1626.71915191=T 7279=T Molecule=T pbc="F F F" CCOCOCC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 7280=T Molecule=T -2052.97566655=T CCCCCCC=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
Properties=species:S:1:pos:R:3 -1951.20241581=T 7281=T Molecule=T CCCCCNC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1883.76962076=T 7282=T CCCCCOC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7283=T -1869.25469923=T CCCCOCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1868.61589459=T CCOCCCC=O Molecule=T pbc="F F F" 7284=T
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
Properties=species:S:1:pos:R:3 CCOCCNC=O Molecule=T pbc="F F F" 7285=T -1768.09515275=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 7286=T -1749.21966792=T CCOCCOC=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
Properties=species:S:1:pos:R:3 7287=T pbc="F F F" Molecule=T CCOCCOC=O -1699.40608374=T
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
Properties=species:S:1:pos:R:3 -1684.05092704=T 7288=T Molecule=T pbc="F F F" CCOCOCC=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
Properties=species:S:1:pos:R:3 7289=T -1595.77289494=T Molecule=T CC=OCOCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7290=T -1511.56363423=T Molecule=T pbc="F F F" CC=OCOCC#N=T
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
Properties=species:S:1:pos:R:3 CCCC#CCC=O 7291=T Molecule=T -1779.69592030=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1674.94513713=T 7292=T Molecule=T CCCC#CCN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 Molecule=T 7293=T -1698.04752574=T CCCC#NCC=O pbc="F F F"
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 
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16
Properties=species:S:1:pos:R:3 CCCC#NCN=O 7294=T -1593.43479466=T Molecule=T pbc="F F F"
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C      -0.04631847       0.10446325       0.00918183 
C       0.77482411      -0.57845093       1.12465871 
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C      -1.48456768      -0.42360447       0.08627812 
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H      -1.70891817      -0.22437054      -1.97494314 
H      -3.10704539      -0.76532983      -1.10746301 
17
Properties=species:S:1:pos:R:3 -1665.50425717=T Molecule=T 7295=T pbc="F F F" CNCC#CCC=O
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C      -2.37455659      -0.95117591       2.47847320 
C       0.13937025      -0.70414027      -1.25872079 
C       0.09428211       0.15338828      -2.51551679 
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H       0.33414368      -0.49717221      -3.35552782 
H      -0.89724322       0.58865417      -2.67447881 
16
Properties=species:S:1:pos:R:3 CNCC#CCN=O Molecule=T pbc="F F F" 7296=T -1554.75385597=T
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C      -1.33155737      -0.89279545       1.88075005 
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C       0.12362206      -0.72626403      -1.29823850 
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H       0.45768167       1.04756868      -2.31708991 
H       0.50374690      -0.38039515      -3.22174167 
16
Properties=species:S:1:pos:R:3 CNCC#NCC=O -1582.71191285=T Molecule=T pbc="F F F" 7297=T
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C      -0.01595320      -0.84387898       1.18715917 
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C       0.10386787      -0.71326462      -1.22876697 
C       0.03601482       0.11577596      -2.50038082 
O       0.31884297      -1.91173498      -1.26501513 
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H       0.21217530      -0.56182382      -3.33462672 
H      -0.94358981       0.58733397      -2.62441945 
15
Properties=species:S:1:pos:R:3 7298=T Molecule=T -1472.01359493=T pbc="F F F" CNCC#NCN=O
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N      -0.12104046      -0.06800219      -0.05112753 
C       0.01134956      -0.84764116       1.16337255 
C      -1.20324073      -0.81292106       1.99228869 
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C       0.04319923      -0.74114656      -1.25083463 
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O       0.17472031      -1.95167573      -1.31272938 
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H       0.34527087       0.99822430      -2.33990403 
H       0.27830454      -0.45612022      -3.20910901 
15
Properties=species:S:1:pos:R:3 7299=T -1493.20396219=T Molecule=T NC=OCOCC#C=T pbc="F F F"
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C      -0.28421533      -0.03027839       0.02335761 
O       0.93722874      -0.01420111       0.05590723 
C      -1.01630123      -1.38852372       0.04109306 
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C      -1.94692765      -1.55625283       1.27476618 
C      -3.16602169      -0.75975952       1.22103331 
C      -4.16572562      -0.09438877       1.13819239 
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H      -5.06630893       0.46706342       1.09119041 
14
Properties=species:S:1:pos:R:3 NC=OCOCC#N=T 7300=T Molecule=T pbc="F F F" -1407.22135973=T
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C       0.04184667      -0.07779936       0.00113342 
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C      -2.02825594      -0.58391691       1.35633430 
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N      -4.39368685      -1.69581679       1.41665711 
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H      -2.14752249       0.48732772       1.55346273 
15
Properties=species:S:1:pos:R:3 7302=T NCCC#NCN=O Molecule=T pbc="F F F" -1474.09880890=T
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C       0.04490610      -0.35653509      -0.10931176 
C       0.97899896      -0.06556012      -1.31122022 
C       0.21248647       0.26774933      -2.50633236 
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C       0.90767221      -0.84652097       1.07393149 
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O       1.95767758      -1.43588983       0.89470035 
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H      -0.50221855      -0.08540575       2.34409095 
H       0.84190283      -0.91477047       3.11344159 
16
Properties=species:S:1:pos:R:3 7303=T Molecule=T pbc="F F F" CC=OCOCC=O -1570.05755690=T
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C       0.03577607      -0.03111952      -0.08427998 
O       1.07165296      -0.59208969      -0.37265209 
C      -1.25098653      -0.86518366      -0.03050525 
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C      -1.88780817      -0.82281301       1.37964626 
C      -3.15273161      -1.65864930       1.43572828 
O      -4.21657685      -1.23775040       1.81233335 
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H      -2.13664060       0.19649969       1.68620437 
H      -3.02635419      -2.70649416       1.09566959 
18
Properties=species:S:1:pos:R:3 CCCC=OCC=O pbc="F F F" Molecule=T -1753.80174207=T 7304=T
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C      -1.56490866      -0.28587691      -0.12205962 
C      -2.24691875      -0.09756999       1.20988958 
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C       2.20145140      -0.49546810      -1.24981225 
O       0.13026612      -1.42424343      -1.97378875 
H       1.35236730       1.61306810       0.32112861 
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H       2.67367086      -0.56137866      -0.26453967 
H       2.64147420      -1.22641314      -1.92907357 
17
Properties=species:S:1:pos:R:3 -1648.74159673=T CCCC=OCN=O Molecule=T pbc="F F F" 7305=T
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C       0.03257365       0.06538180      -0.02845924 
C       0.70180847      -0.33192174       1.30321520 
C       2.16669898       0.02456575       1.32023407 
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C      -1.23004519      -0.79747530      -0.22811771 
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H      -0.48786672       1.88463467      -1.14293894 
H      -0.90541177       1.94224505       0.58668025 
H       0.70277835      -0.25320706      -0.84161565 
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H       0.60915794      -1.42079867       1.40021040 
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H      -2.31790208       0.78618720      -1.04051545 
H      -3.12522284      -0.74230426      -0.96411299 
17
Properties=species:S:1:pos:R:3 -1652.82354582=T Molecule=T 7307=T pbc="F F F" CCNC=OCC=O
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C       0.03735342      -0.03882803       0.00887470 
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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 
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H      -0.46088424       1.75001158      -1.15255634 
H      -0.57323548       1.96996796       0.61066146 
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H       2.40046149      -0.74574520       2.34455197 
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H      -1.65932172      -0.59978392      -2.11206410 
H      -3.06797533      -1.15990005      -1.15341851 
16
Properties=species:S:1:pos:R:3 CCNC=OCN=O 7308=T Molecule=T pbc="F F F" -1549.13764622=T
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C       0.20294866       0.61734795      -0.05489445 
N       0.45406102      -0.08920862      -1.31570301 
C      -0.39024149      -1.00550344      -1.83665004 
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C       0.61438361      -0.26566869       1.15291341 
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H       1.31520556       0.10569653      -1.80308940 
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H      -0.93532430      -1.53780725       0.68155297 
H       0.03156340      -1.98446718       2.06878154 
17
Properties=species:S:1:pos:R:3 CCOC=NCC=O Molecule=T 7309=T -1630.86071441=T pbc="F F F"
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C      -0.08293084       0.39937771       0.26620709 
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C       1.95453434      -0.75942410       0.66448217 
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C      -1.48613911      -0.09244417      -0.13887050 
C      -1.71656226      -1.58395471      -0.20415522 
O      -2.33658310       0.72096327      -0.41311976 
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H      -2.72598627      -1.77700753      -0.56794242 
16
Properties=species:S:1:pos:R:3 -1528.21020543=T pbc="F F F" Molecule=T 7310=T CCOC=NCN=O
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C      -0.26806406       0.54107681      -0.15418972 
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16
Properties=species:S:1:pos:R:3 7311=T CCOC=OCC=O Molecule=T pbc="F F F" -1580.91849079=T
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C       0.28456554       0.43963535      -0.07696830 
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C      -0.46546285      -0.88961205      -1.91956752 
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H       0.89781912      -1.73203158       2.63135559 
15
Properties=species:S:1:pos:R:3 -1474.29961193=T CCOC=OCN=O Molecule=T pbc="F F F" 7312=T
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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 
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H      -3.07451814      -0.79611685      -0.40520732 
17
Properties=species:S:1:pos:R:3 -1641.45558428=T Molecule=T pbc="F F F" 7313=T CNCC=OCC=O
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O      -0.97209594      -1.02126097       3.14164928 
C      -0.05944381      -0.69191748      -1.36422004 
C      -0.07380044       0.25419017      -2.55518919 
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H      -0.88706778       0.98341412      -2.48612267 
16
Properties=species:S:1:pos:R:3 7314=T CNCC=OCN=O Molecule=T pbc="F F F" -1530.87523814=T
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
Properties=species:S:1:pos:R:3 7315=T -1465.48812396=T Molecule=T NC=OCOCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1708.56081939=T 7317=T Molecule=T CN=CNCCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 7318=T CN=CNCCN=O -1599.21290185=T
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
Properties=species:S:1:pos:R:3 7319=T CCN=CNCC=O Molecule=T pbc="F F F" -1705.58767952=T
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
Properties=species:S:1:pos:R:3 7320=T CCN=CNCN=O -1603.65002130=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC=OC=OCCO=T Molecule=T 7321=T pbc="F F F" -1569.43820505=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1759.17134059=T Molecule=T CCCC=OCC=O 7322=T
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
Properties=species:S:1:pos:R:3 7324=T CCCC=OCN=O Molecule=T pbc="F F F" -1657.20105188=T
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
Properties=species:S:1:pos:R:3 7325=T Molecule=T -1704.94887488=T pbc="F F F" CCNC=NCC=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
Properties=species:S:1:pos:R:3 7326=T -1537.34172322=T Molecule=T CCNC=NH2+CO-=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 7327=T Molecule=T -1656.40097730=T pbc="F F F" CCNC=OCC=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
Properties=species:S:1:pos:R:3 CCNC=OCN=O Molecule=T 7329=T pbc="F F F" -1555.27782637=T
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
Properties=species:S:1:pos:R:3 CCOC=NCC=O Molecule=T pbc="F F F" -1638.95307652=T 7330=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCOC=NCN=O 7331=T -1535.75286925=T
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
Properties=species:S:1:pos:R:3 CCOC=OCC=O -1584.60197137=T Molecule=T 7332=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7334=T Molecule=T pbc="F F F" -1482.37063872=T CCOC=OCN=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
Properties=species:S:1:pos:R:3 CNH2+CC=OCO-=O 7335=T -1429.88511922=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7336=T COCC=OCC=O Molecule=T pbc="F F F" -1561.18896557=T
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
Properties=species:S:1:pos:R:3 COCC=OCN=O Molecule=T pbc="F F F" -1459.34041369=T 7338=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1467.37253490=T 7340=T NC=OC=OCCO=T
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
Properties=species:S:1:pos:R:3 CCCC=OCCO=T -1873.64475548=T Molecule=T pbc="F F F" 7341=T
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
Properties=species:S:1:pos:R:3 CCOC=OCCO=T -1689.84346695=T 7342=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCC=OCCC=T -2062.97942250=T Molecule=T 7343=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1879.31116598=T 7344=T Molecule=T pbc="F F F" CCCC=OCCO=T
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
Properties=species:S:1:pos:R:3 7345=T Molecule=T -1949.41275880=T pbc="F F F" CCCC=ONCC=T
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
Properties=species:S:1:pos:R:3 7346=T -1956.94098990=T Molecule=T CCNC=OCCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCNC=OCCO=T Molecule=T pbc="F F F" 7347=T -1773.14283892=T
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
Properties=species:S:1:pos:R:3 -1836.03999553=T CCNC=ONCC=T Molecule=T pbc="F F F" 7348=T
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
Properties=species:S:1:pos:R:3 -1941.10202339=T CCOC=NCCC=T Molecule=T pbc="F F F" 7349=T
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
Properties=species:S:1:pos:R:3 7350=T -1755.55061096=T Molecule=T pbc="F F F" CCOC=NCCO=T
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
Properties=species:S:1:pos:R:3 7351=T CCOC=OCCC=T Molecule=T -1892.55036076=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC=OCCN=T 7352=T Molecule=T pbc="F F F" -1770.41882031=T
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
Properties=species:S:1:pos:R:3 CCOC=OCCO=T -1707.63273288=T 7353=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC=ONCC=T pbc="F F F" Molecule=T 7354=T -1775.18036216=T
C       0.04794665       1.50631755      -0.07521877 
C       0.03882114      -0.00876371      -0.00034221 
O       0.66263418      -0.50351830      -1.19662293 
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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 
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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
Properties=species:S:1:pos:R:3 -1760.52174097=T 7355=T CNCC=OCCO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC=OCCC=T -1865.06544602=T Molecule=T pbc="F F F" 7356=T
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
Properties=species:S:1:pos:R:3 COCC=OCCO=T -1683.03247917=T Molecule=T pbc="F F F" 7357=T
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
Properties=species:S:1:pos:R:3 7358=T Molecule=T -1750.48849207=T pbc="F F F" COCC=ONCC=T
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
Properties=species:S:1:pos:R:3 7359=T CC=OCOCCO=T Molecule=T -1690.01163948=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1871.64864785=T 7361=T CCCCOCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7362=T CCCCOCN=O Molecule=T pbc="F F F" -1767.62012808=T
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
Properties=species:S:1:pos:R:3 -2061.45708453=T 7363=T Molecule=T pbc="F F F" CCCCCCC=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
Properties=species:S:1:pos:R:3 7364=T CCCCCCN=O Molecule=T pbc="F F F" -1956.86882631=T
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
Properties=species:S:1:pos:R:3 -1879.33375632=T CCCCOCC=O Molecule=T pbc="F F F" 7366=T
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
Properties=species:S:1:pos:R:3 -1774.47504152=T CCCCOCN=O Molecule=T pbc="F F F" 7367=T
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
Properties=species:S:1:pos:R:3 7368=T -1950.42869663=T Molecule=T CCCNCCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCNCCN=O 7369=T Molecule=T pbc="F F F" -1839.84646797=T
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
Properties=species:S:1:pos:R:3 7371=T Molecule=T CCOCCCC=O pbc="F F F" -1872.77690988=T
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
Properties=species:S:1:pos:R:3 7372=T CCOCCCN=O Molecule=T pbc="F F F" -1770.08373026=T
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
Properties=species:S:1:pos:R:3 7373=T CNCCOCC=O -1764.65263580=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1654.70168166=T CNCCOCN=O Molecule=T pbc="F F F" 7374=T
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
Properties=species:S:1:pos:R:3 -1724.16635237=T CNH2+CCCCO-=O Molecule=T pbc="F F F" 7375=T
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
Properties=species:S:1:pos:R:3 COCCCCC=O 7378=T Molecule=T pbc="F F F" -1868.84305302=T
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
Properties=species:S:1:pos:R:3 7379=T Molecule=T -1764.12615536=T pbc="F F F" COCCCCN=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
Properties=species:S:1:pos:R:3 pbc="F F F" 7381=T Molecule=T COCCOCC=O -1685.59334531=T
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
Properties=species:S:1:pos:R:3 7382=T -1583.54085286=T COCCOCN=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7383=T -1585.34745262=T Molecule=T pbc="F F F" NC=OCOCCO=T
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
Properties=species:S:1:pos:R:3 -2170.44355662=T 7386=T CCCCCCCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCOCCO=T Molecule=T 7387=T pbc="F F F" -1987.81947585=T
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
Properties=species:S:1:pos:R:3 CCOCCCCO=T 7388=T Molecule=T pbc="F F F" -1986.53182642=T
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
Properties=species:S:1:pos:R:3 CCOCOCCO=T 7389=T Molecule=T pbc="F F F" -1802.54228505=T
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
Properties=species:S:1:pos:R:3 -2359.78073368=T CCCCCCCC=T Molecule=T 7390=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7391=T Molecule=T CCCCCCCO=T pbc="F F F" -2175.83574549=T
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
Properties=species:S:1:pos:R:3 -2177.03554359=T CCCCOCCC=T Molecule=T pbc="F F F" 7392=T
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
Properties=species:S:1:pos:R:3 -1993.94083072=T CCCCOCCO=T Molecule=T pbc="F F F" 7393=T
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
Properties=species:S:1:pos:R:3 7394=T CCOCCCCC=T pbc="F F F" -2174.00530036=T Molecule=T
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
Properties=species:S:1:pos:R:3 7395=T -1988.75509247=T Molecule=T pbc="F F F" CCOCCCCO=T
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
Properties=species:S:1:pos:R:3 -2167.52438257=T 7396=T Molecule=T pbc="F F F" COCCCCCC=T
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
Properties=species:S:1:pos:R:3 COCCCCCO=T -1983.55052893=T 7397=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1982.73351161=T COCCOCCC=T Molecule=T 7398=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCOCCO=T 7399=T -1800.12888363=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1449.59581915=T pbc="F F F" Molecule=T 7400=T CC=OC=OCC=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
Properties=species:S:1:pos:R:3 CC=OC=OCN=O Molecule=T pbc="F F F" -1346.38619924=T 7402=T
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
Properties=species:S:1:pos:R:3 7405=T NC=OC=OCN=O Molecule=T pbc="F F F" -1241.73205252=T
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
Properties=species:S:1:pos:R:3 7406=T -1574.00772900=T Molecule=T pbc="F F F" CC=OCOCC=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
Properties=species:S:1:pos:R:3 -1477.86512073=T 7407=T CC=OCOCN=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1760.93777975=T Molecule=T 7408=T CCCC=OCC=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
Properties=species:S:1:pos:R:3 7409=T -1659.05032228=T CCCC=OCN=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCN=OCN=O 7411=T Molecule=T -1555.28661151=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7412=T Molecule=T pbc="F F F" CNCC=NCC=O -1710.37306673=T
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
Properties=species:S:1:pos:R:3 7413=T CNCC=NCN=O Molecule=T -1606.04083238=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1650.70256382=T Molecule=T pbc="F F F" 7414=T CNCC=OCC=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
Properties=species:S:1:pos:R:3 -1556.56735833=T CNCC=OCN=O Molecule=T pbc="F F F" 7415=T
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
Properties=species:S:1:pos:R:3 7416=T -1432.92414758=T Molecule=T CNCN=OCN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=OCOCN=O 7418=T Molecule=T pbc="F F F" -1365.38655845=T
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
Properties=species:S:1:pos:R:3 NCCN=OCN=O Molecule=T -1430.76049493=T pbc="F F F" 7420=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1759.00944315=T Molecule=T 7422=T CCCC=OCC=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
Properties=species:S:1:pos:R:3 -1657.22866229=T 7424=T Molecule=T pbc="F F F" CCCC=OCN=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
Properties=species:S:1:pos:R:3 pbc="F F F" 7425=T Molecule=T -1573.60675045=T CCOC=OCC=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
Properties=species:S:1:pos:R:3 7427=T Molecule=T pbc="F F F" -1471.58688849=T CCOC=OCN=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1692.21859029=T CNCC=NCC=O 7428=T
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
Properties=species:S:1:pos:R:3 CNCC=NH2+CO-=O Molecule=T pbc="F F F" 7429=T -1527.04303782=T
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
Properties=species:S:1:pos:R:3 -1645.41579654=T 7430=T Molecule=T pbc="F F F" CNCC=OCC=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
Properties=species:S:1:pos:R:3 -1544.24244485=T CNCC=OCN=O Molecule=T pbc="F F F" 7432=T
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
Properties=species:S:1:pos:R:3 CCCC=OCCC=T -2062.61044694=T Molecule=T pbc="F F F" 7433=T
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
Properties=species:S:1:pos:R:3 7434=T CCCC=OCCO=T Molecule=T -1878.82861120=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7435=T -1948.46710203=T Molecule=T CCCC=ONCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC=OCCO=T 7436=T Molecule=T pbc="F F F" -1693.83066211=T
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
Properties=species:S:1:pos:R:3 CCOC=ONCC=T 7437=T Molecule=T pbc="F F F" -1765.68363386=T
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
Properties=species:S:1:pos:R:3 7438=T CNCC=ONCC=T Molecule=T -1826.58468285=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2061.78401696=T pbc="F F F" Molecule=T 7439=T CCCCCCC=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
Properties=species:S:1:pos:R:3 7440=T CCCCCCN=O Molecule=T -1957.27670747=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOCC=O 7442=T Molecule=T -1879.93867545=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1775.23307296=T 7443=T Molecule=T pbc="F F F" CCCCOCN=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 7444=T -1950.77068929=T CCCNCCC=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
Properties=species:S:1:pos:R:3 CCCNCCN=O 7445=T Molecule=T -1840.53798340=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1879.90918250=T Molecule=T CCOCCCC=O 7450=T
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
Properties=species:S:1:pos:R:3 -1776.23144053=T CCOCCCN=O Molecule=T pbc="F F F" 7451=T
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
Properties=species:S:1:pos:R:3 -1694.54476789=T pbc="F F F" Molecule=T 7453=T CCOCOCC=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
Properties=species:S:1:pos:R:3 7454=T CCOCOCN=O Molecule=T pbc="F F F" -1592.71692382=T
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T 7455=T Molecule=T pbc="F F F" -2358.63364637=T
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
Properties=species:S:1:pos:R:3 7456=T -2174.40251386=T Molecule=T CCCCCCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7457=T -2176.39611144=T CCCCOCCC=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCOCCO=T -1993.50659417=T Molecule=T pbc="F F F" 7458=T
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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 
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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 
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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
Properties=species:S:1:pos:R:3 CCOCCCCO=T -1990.68405658=T Molecule=T pbc="F F F" 7459=T
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 
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H      -0.16172781       1.94635565      -0.95677692 
H      -0.55032258       2.01823374       0.76893141 
H       0.60009336      -0.41571470      -0.72018516 
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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
Properties=species:S:1:pos:R:3 -1808.93284148=T 7460=T CCOCOCCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 7461=T Molecule=T CC#CC1CCCC1=T -1947.37900061=T
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
Properties=species:S:1:pos:R:3 7462=T Molecule=T pbc="F F F" CC#CC1CCCO1=T -1759.96137501=T
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
Properties=species:S:1:pos:R:3 7463=T Molecule=T pbc="F F F" CC#CC1CCOC1=T -1756.88281356=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC#CC1OCCC1=T -1762.06164921=T 7464=T
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
Properties=species:S:1:pos:R:3 CC#CC1OCOC1=T Molecule=T pbc="F F F" 7465=T -1570.14164317=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 7466=T CC1CC#CCCC1=T -1940.81148651=T
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
Properties=species:S:1:pos:R:3 7467=T CC1CC#CCCO1=T Molecule=T -1754.95510447=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC#CCOC1=T 7468=T Molecule=T pbc="F F F" -1750.56253819=T
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
Properties=species:S:1:pos:R:3 7469=T -1859.39464294=T Molecule=T pbc="F F F" CC1CC#NCCC1=T
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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
Properties=species:S:1:pos:R:3 7470=T -1673.11343699=T Molecule=T pbc="F F F" CC1CC#NCCO1=T
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 
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H       1.95492836      -1.89405967       0.12260640 
H       2.82965107      -0.37095894      -0.17861574 
17
Properties=species:S:1:pos:R:3 7471=T Molecule=T pbc="F F F" -1668.41715613=T CC1CC#NCOC1=T
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 
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H      -1.22319969      -1.63093018      -0.21244694 
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H       1.89661558       0.26987471      -1.16936764 
H       1.38084665       0.08223670       1.80207931 
H       0.21431495      -1.27198481       1.81001874 
16
Properties=species:S:1:pos:R:3 -1546.48077113=T 7472=T Molecule=T NC1CC#NCOC1=T pbc="F F F"
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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 
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C      -1.40434286      -0.59161629       0.07605782 
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H       0.87469192      -1.63321690      -0.92888845 
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H      -2.23051070       0.10317134       0.27017454 
H      -1.67071488      -1.26806612      -0.74481196 
18
Properties=species:S:1:pos:R:3 OC1CC#CCCC1=T 7473=T Molecule=T pbc="F F F" -1758.34177307=T
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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 
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H       0.78256577      -1.71512450      -0.68946257 
H       0.49106688      -0.51649368      -1.95100728 
H       4.39624389       0.51607623      -0.70900034 
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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
Properties=species:S:1:pos:R:3 7474=T Molecule=T pbc="F F F" OC1CC#CCOC1=T -1566.74493441=T
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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
Properties=species:S:1:pos:R:3 -1676.01190323=T Molecule=T 7475=T pbc="F F F" OC1CC#NCCC1=T
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
Properties=species:S:1:pos:R:3 -1483.55349407=T OC1CC#NCOC1=T Molecule=T pbc="F F F" 7476=T
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
Properties=species:S:1:pos:R:3 CC1CC=OCCC1=T Molecule=T -1914.59288588=T pbc="F F F" 7477=T
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
Properties=species:S:1:pos:R:3 7478=T CC1CC=OCCO1=T -1730.01160308=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1723.91221104=T 7479=T CC1CC=OCOC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1812.27432941=T Molecule=T 7480=T pbc="F F F" CC1CCC1NC=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
Properties=species:S:1:pos:R:3 7481=T -1744.64512389=T Molecule=T pbc="F F F" CC1CCC1OC=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
Properties=species:S:1:pos:R:3 CC1COC1NC=O -1621.12239496=T Molecule=T pbc="F F F" 7482=T
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
Properties=species:S:1:pos:R:3 -1602.15466624=T CC1COC1OC=N Molecule=T pbc="F F F" 7483=T
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
Properties=species:S:1:pos:R:3 7484=T CC1COC1OC=O -1551.96959645=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 7485=T -1731.54774626=T OC1CC=OCCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OC1CC=OCOC1=T 7486=T Molecule=T pbc="F F F" -1539.75512464=T
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
Properties=species:S:1:pos:R:3 CC1CCOCCC1=T 7487=T Molecule=T -2032.99262751=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOCCO1=T -1848.94284523=T Molecule=T 7488=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7489=T -1842.90181157=T Molecule=T pbc="F F F" CC1CCOCOC1=T
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
Properties=species:S:1:pos:R:3 CCCC1CCCC1=T -2222.46785666=T 7490=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1CCCO1=T -2038.26558958=T 7491=T Molecule=T pbc="F F F"
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 
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H      -0.97092243      -0.30733028       0.28112347 
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H       1.43304832       0.01518649      -1.59067983 
H      -1.31528896      -2.57259974      -1.79894133 
H      -0.31723194      -3.87029741      -1.11067525 
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H       1.86040701      -1.72220680      -3.24922364 
H       2.91847487      -3.85217354      -1.33110477 
H       3.56461516      -2.20107806      -1.49913829 
22
Properties=species:S:1:pos:R:3 7492=T CCCC1CCOC1=T -2032.52387793=T Molecule=T pbc="F F F"
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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 
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H      -0.73034165       1.92438527       0.97570613 
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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
Properties=species:S:1:pos:R:3 7493=T -2039.19932367=T Molecule=T pbc="F F F" CCCC1OCCC1=T
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
Properties=species:S:1:pos:R:3 CCCC1OCOC1=T -1848.74455224=T Molecule=T pbc="F F F" 7494=T
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
Properties=species:S:1:pos:R:3 CCOC1CCCC1=T Molecule=T pbc="F F F" -2035.86975842=T 7495=T
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
Properties=species:S:1:pos:R:3 CCOC1CCOC1=T 7496=T Molecule=T pbc="F F F" -1844.51890347=T
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
Properties=species:S:1:pos:R:3 -2030.33951747=T COCC1CCCC1=T 7497=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COCC1CCCO1=T 7498=T Molecule=T -1844.83705077=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1840.20477587=T COCC1CCOC1=T 7499=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1OCCC1=T 7500=T -1848.10261005=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1656.71975211=T COCC1OCOC1=T Molecule=T 7501=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCC1OCCC1=T -1849.13862818=T Molecule=T pbc="F F F" 7502=T
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
Properties=species:S:1:pos:R:3 -1659.13440855=T OCCC1OCOC1=T Molecule=T pbc="F F F" 7503=T
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
Properties=species:S:1:pos:R:3 7504=T pbc="F F F" Molecule=T CC#CC1CCC1C=T -1948.73944114=T
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
Properties=species:S:1:pos:R:3 7505=T CC#CC1CCC1O=T Molecule=T pbc="F F F" -1761.12289504=T
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
Properties=species:S:1:pos:R:3 7506=T -1819.48943328=T Molecule=T pbc="F F F" CC#CC1CCN1C=T
C       0.12384219       1.49861656       0.06705357 
C       0.07887586       0.04347199       0.06749754 
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19
Properties=species:S:1:pos:R:3 -1824.93370543=T 7507=T Molecule=T CC#CC1CNC1C=T pbc="F F F"
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C       0.03854162       0.03685244       0.00710314 
C      -0.00269355      -1.16716751       0.01676354 
C      -0.01079174      -2.61068256      -0.02536880 
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C      -2.65771255      -2.68444479      -0.01284826 
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H      -3.39536044      -3.31260004       0.49791390 
18
Properties=species:S:1:pos:R:3 -1764.03893154=T 7508=T CC#CC1COC1C=T Molecule=T pbc="F F F"
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 
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H      -3.09955545      -2.62661558      -0.99104344 
H      -3.34207492      -3.27244290       0.64012416 
18
Properties=species:S:1:pos:R:3 -1760.87189125=T CC#CC1OCC1C=T Molecule=T 7509=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1572.34482891=T CC#CC1OCC1O=T 7510=T
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 
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C      -0.32173978      -3.41802670       1.25897780 
C      -1.31611971      -3.38042060       0.13622964 
O      -2.50184753      -2.69455399       0.37086683 
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H      -0.06973925       1.89143183      -0.96096868 
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H       1.76918933      -2.98475722      -0.63942642 
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H      -0.57649373      -2.86054310       2.15235649 
H      -1.38891389      -4.26314400      -0.49852232 
H      -2.64343494      -2.08279555      -0.36031837 
18
Properties=species:S:1:pos:R:3 pbc="F F F" -1752.21414311=T Molecule=T CC1CC#CCC1O=T 7511=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 7512=T -1670.69689803=T CC1CC#NCC1O=T
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 
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H      -0.26555491       2.15550932      -0.71856051 
H      -0.90073213       1.98000201       0.92671424 
H      -1.32872802      -1.54893764      -0.36061865 
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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
Properties=species:S:1:pos:R:3 7513=T CC1CC1CCC#C=T Molecule=T pbc="F F F" -1939.91289295=T
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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 
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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
Properties=species:S:1:pos:R:3 -1858.57825312=T 7514=T Molecule=T pbc="F F F" CC1CC1CCC#N=T
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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 
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H       0.86042971       2.00310204       0.06022743 
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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
Properties=species:S:1:pos:R:3 -1755.35357298=T 7515=T Molecule=T pbc="F F F" CC1CC1OCC#C=T
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 
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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
Properties=species:S:1:pos:R:3 7516=T CC1CC1OCC#N=T Molecule=T pbc="F F F" -1673.37385342=T
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
Properties=species:S:1:pos:R:3 7517=T -1817.98529308=T Molecule=T pbc="F F F" CC1NC1CCC#C=T
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 
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H       1.77692723       1.22244176       1.91255997 
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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
Properties=species:S:1:pos:R:3 CC1NC1CCC#N=T -1735.90956458=T Molecule=T pbc="F F F" 7518=T
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 
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H      -0.01222709       1.52562208      -1.39891164 
H      -0.91724695       1.89368060       0.07793438 
H      -0.77117898      -0.62131995      -0.31229830 
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H      -0.76478116      -1.53264255       2.67199240 
H      -0.53758186      -2.35984221       1.13549431 
18
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OC1CCC#C=T Molecule=T -1756.75354661=T 7519=T
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
Properties=species:S:1:pos:R:3 -1674.72111625=T 7520=T CC1OC1CCC#N=T Molecule=T pbc="F F F"
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 
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H      -0.76284274      -0.58813013      -0.35957438 
H       1.71527371       1.19244594       1.97152019 
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H       2.04575665      -0.26398091       2.91664433 
H      -0.84922889      -1.62015996       2.57090105 
H      -0.45361640      -2.41069627       1.04084375 
19
Properties=species:S:1:pos:R:3 Molecule=T 7521=T -1811.06198111=T CN1CC1CCC#C=T pbc="F F F"
C      -0.27068726       1.43498233       0.05158993 
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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 
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H       1.29501520      -1.41566990      -0.80348601 
H       2.05958970       0.21920314      -0.49528051 
H       1.94428676       1.31805317       1.73683872 
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H       1.24885913      -2.40936774       2.17237573 
H      -2.01908082      -1.35245994       4.62520188 
18
Properties=species:S:1:pos:R:3 7522=T -1729.70914351=T Molecule=T CN1CC1CCC#N=T pbc="F F F"
C      -0.26604840       1.43097219       0.03721674 
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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 
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H       2.38194210      -0.11530732       2.70036370 
H      -0.09752398      -2.42301078       0.99665512 
H       1.20896553      -2.42179428       2.18990842 
16
Properties=species:S:1:pos:R:3 7523=T pbc="F F F" Molecule=T NC1CC#NCC1O=T -1551.14253897=T
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
Properties=species:S:1:pos:R:3 OC1CC1OCC#C=T -1567.22121410=T Molecule=T pbc="F F F" 7524=T
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
Properties=species:S:1:pos:R:3 -1484.92773980=T OC1CC1OCC#N=T Molecule=T pbc="F F F" 7525=T
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
Properties=species:S:1:pos:R:3 7526=T Molecule=T CC1CC1ONC=O pbc="F F F" -1621.63067763=T
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
Properties=species:S:1:pos:R:3 -1603.90165260=T pbc="F F F" Molecule=T 7527=T CC1CC1OOC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 7528=T Molecule=T CC1CC1OOC=O -1553.88287282=T
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
Properties=species:S:1:pos:R:3 CC1CC=OCC1O=T -1726.99140000=T 7529=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1914.66379445=T pbc="F F F" Molecule=T 7530=T CC1CC1CCC=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
Properties=species:S:1:pos:R:3 7531=T -1810.71120332=T Molecule=T pbc="F F F" CC1CC1CNC=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
Properties=species:S:1:pos:R:3 -1742.21038715=T CC1CC1COC=O Molecule=T pbc="F F F" 7532=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CC1OCC=O Molecule=T -1728.51248295=T 7533=T
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
Properties=species:S:1:pos:R:3 CC1NC1CCC=O Molecule=T 7534=T pbc="F F F" -1792.29819297=T
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
Properties=species:S:1:pos:R:3 7535=T -1731.93993967=T CC1OC1CCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 7536=T Molecule=T CN1CC1CCC=O -1786.11659719=T
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
Properties=species:S:1:pos:R:3 -1541.62573037=T 7537=T Molecule=T pbc="F F F" OC1CC1OCC=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
Properties=species:S:1:pos:R:3 -1845.65218557=T pbc="F F F" Molecule=T 7538=T CC1CCOCC1O=T
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
Properties=species:S:1:pos:R:3 CC1CC1CCCO=T 7539=T Molecule=T pbc="F F F" -2032.92548399=T
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
Properties=species:S:1:pos:R:3 7540=T -1848.25509485=T CC1CC1OCCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 7541=T -1912.55850018=T Molecule=T CC1NC1CCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC1CCCO=T 7542=T Molecule=T pbc="F F F" -1850.65343604=T
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
Properties=species:S:1:pos:R:3 CCCC1CCC1C=T -2222.14343426=T 7543=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7544=T CCCC1CCC1O=T pbc="F F F" -2035.02952324=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCCC1CCN1C=T -2093.11242720=T Molecule=T 7545=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2040.04646145=T pbc="F F F" Molecule=T CCCC1COC1C=T 7546=T
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
Properties=species:S:1:pos:R:3 CCCC1OCC1C=T Molecule=T pbc="F F F" -2036.79156983=T 7547=T
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
Properties=species:S:1:pos:R:3 7548=T CCCC1OCC1O=T -1849.01751885=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7549=T -2034.29972973=T CCOC1CCC1C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCOC1CCC1O=T 7550=T Molecule=T -1846.86641640=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC1CCCO=T 7551=T Molecule=T -1904.78930544=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7552=T pbc="F F F" Molecule=T COCC1CCC1C=T -2029.06943831=T
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
Properties=species:S:1:pos:R:3 7553=T -1843.36240352=T Molecule=T COCC1CCC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1900.47266780=T Molecule=T COCC1CCN1C=T pbc="F F F" 7554=T
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
Properties=species:S:1:pos:R:3 -1907.02072911=T Molecule=T pbc="F F F" 7555=T COCC1CNC1C=T
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
Properties=species:S:1:pos:R:3 COCC1COC1C=T -1845.54174391=T Molecule=T 7556=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1OCC1C=T 7557=T Molecule=T pbc="F F F" -1844.20954130=T
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
Properties=species:S:1:pos:R:3 -1656.39470221=T 7558=T COCC1OCC1O=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1659.67657673=T 7559=T Molecule=T OCCC1OCC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OC1CCCC1=T Molecule=T pbc="F F F" 7560=T -1922.78627701=T
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
Properties=species:S:1:pos:R:3 CC=OC1CCCO1=T Molecule=T pbc="F F F" -1737.32083337=T 7561=T
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
Properties=species:S:1:pos:R:3 -1731.27540715=T 7562=T CC=OC1CCOC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1739.08664502=T CC=OC1OCCC1=T 7563=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC=OC1OCOC1=T 7564=T Molecule=T -1545.43408533=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7565=T Molecule=T pbc="F F F" -1817.75185956=T CC1CCC1CN=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
Properties=species:S:1:pos:R:3 7567=T CC1CCO1CN=O Molecule=T -1635.35054466=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC1CN=O Molecule=T -1626.62565300=T pbc="F F F" 7569=T
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
Properties=species:S:1:pos:R:3 NC=OC1NCOC1=T 7570=T Molecule=T -1507.98369271=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7571=T Molecule=T NC=OC1OCCC1=T pbc="F F F" -1636.19830995=T
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
Properties=species:S:1:pos:R:3 NC=OC1OCOC1=T 7572=T Molecule=T -1443.78884652=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1CCCC1=T -2222.20367517=T Molecule=T pbc="F F F" 7577=T
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
Properties=species:S:1:pos:R:3 7578=T CCCC1CCCO1=T pbc="F F F" -2038.34340075=T Molecule=T
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
Properties=species:S:1:pos:R:3 7579=T CCCC1CCOC1=T Molecule=T -2032.37390317=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7580=T CCCC1OCCC1=T Molecule=T pbc="F F F" -2039.53629625=T
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
Properties=species:S:1:pos:R:3 CCCC1OCOC1=T -1849.10662520=T Molecule=T 7581=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CCCC1=T -2036.94781969=T Molecule=T pbc="F F F" 7582=T
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
Properties=species:S:1:pos:R:3 -1850.87118183=T CCOC1CCCO1=T Molecule=T pbc="F F F" 7583=T
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
Properties=species:S:1:pos:R:3 7584=T CCOC1CCOC1=T Molecule=T -1847.44247009=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1OCCC1=T 7585=T -1855.76136312=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1OCOC1=T 7586=T Molecule=T pbc="F F F" -1664.81713430=T
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
Properties=species:S:1:pos:R:3 -2221.89117545=T CCCC1CCC1C=T 7587=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7588=T CCCC1CCC1O=T Molecule=T pbc="F F F" -2035.10670691=T
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
Properties=species:S:1:pos:R:3 -2092.80683009=T Molecule=T 7589=T pbc="F F F" CCCC1CCN1C=T
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
Properties=species:S:1:pos:R:3 CCCC1COC1C=T Molecule=T pbc="F F F" -2039.96425771=T 7590=T
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
Properties=species:S:1:pos:R:3 CCCC1OCC1C=T Molecule=T pbc="F F F" 7591=T -2037.51069568=T
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
Properties=species:S:1:pos:R:3 CCCC1OCC1O=T -1850.09118756=T Molecule=T 7592=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7593=T Molecule=T CCOC1CCC1C=T pbc="F F F" -2036.50605302=T
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
Properties=species:S:1:pos:R:3 CCOC1CCC1O=T -1851.92979030=T 7594=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1907.59113522=T 7595=T Molecule=T CCOC1CCN1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7596=T -1914.92672091=T Molecule=T pbc="F F F" CCOC1CNC1C=T
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
Properties=species:S:1:pos:R:3 7597=T CCOC1COC1C=T -1853.60398556=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCOC1OCC1C=T -1852.99530138=T Molecule=T pbc="F F F" 7598=T
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
Properties=species:S:1:pos:R:3 CCOC1OCC1O=T pbc="F F F" Molecule=T -1664.30759661=T 7599=T
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
Properties=species:S:1:pos:R:3 CC=OC1CCC1O=T -1740.89073474=T Molecule=T pbc="F F F" 7600=T
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
Properties=species:S:1:pos:R:3 CC=OC1OCC1O=T -1554.23114058=T pbc="F F F" 7601=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CC1NH3+CO-=O Molecule=T 7602=T pbc="F F F" -1584.90003837=T
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
Properties=species:S:1:pos:R:3 7603=T Molecule=T -1632.77461829=T pbc="F F F" CC1CC1OCN=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
Properties=species:S:1:pos:R:3 -1925.33584799=T 7604=T Molecule=T pbc="F F F" CC1CC1CCC=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
Properties=species:S:1:pos:R:3 7605=T CC1CC1CCN=O Molecule=T pbc="F F F" -1820.19161638=T
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
Properties=species:S:1:pos:R:3 7607=T -1740.26322527=T Molecule=T CC1CC1OCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1OCN=O -1636.65262681=T Molecule=T pbc="F F F" 7608=T
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 
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H       1.30322389      -1.67187672      -0.77736243 
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H       0.82010187       0.52836045       2.61891134 
H       1.03883859      -1.85462290       3.41085090 
H       0.01772162      -3.24917925       3.23198032 
19
Properties=species:S:1:pos:R:3 -1804.36457255=T Molecule=T pbc="F F F" 7609=T CC1NC1CCC=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 
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H      -0.64654328       1.99346589      -0.57664563 
H      -0.82402527       1.92529272       1.18268976 
H      -1.10919878      -0.39227005       0.11089512 
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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
Properties=species:S:1:pos:R:3 7610=T CC1NC1CCN=O pbc="F F F" -1699.42679156=T Molecule=T
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 
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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
Properties=species:S:1:pos:R:3 -1740.09944530=T CC1OC1CCC=O Molecule=T 7611=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC1CCN=O Molecule=T pbc="F F F" 7612=T -1637.45772145=T
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
Properties=species:S:1:pos:R:3 -1794.93749780=T Molecule=T CN1CC1CCC=O pbc="F F F" 7613=T
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
Properties=species:S:1:pos:R:3 7614=T CN1CC1CCN=O -1692.41813830=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7615=T Molecule=T pbc="F F F" -1451.08991920=T NC=OC1OCC1O=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC=OC1CC=NO1=T 7619=T -1502.51620271=T
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
Properties=species:S:1:pos:R:3 CC=OC1CC=OC1=T -1624.07231697=T Molecule=T 7620=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7621=T -1517.33797637=T CC=OC1CC=ON1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OC1CC=OO1=T -1453.33326555=T Molecule=T pbc="F F F" 7622=T
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
Properties=species:S:1:pos:R:3 -1510.62613509=T Molecule=T pbc="F F F" 7623=T CC=ON1CC=OC1=T
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
Properties=species:S:1:pos:R:3 7624=T NC=OC1CC=NO1=T Molecule=T pbc="F F F" -1399.69438365=T
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
Properties=species:S:1:pos:R:3 7625=T Molecule=T -1519.44891822=T pbc="F F F" NC=OC1CC=OC1=T
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
Properties=species:S:1:pos:R:3 NC=OC1CC=ON1=T 7626=T Molecule=T pbc="F F F" -1412.11154102=T
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
Properties=species:S:1:pos:R:3 -1350.76747035=T 7627=T NC=OC1CC=OO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=ON1CC=OC1=T Molecule=T 7628=T pbc="F F F" -1400.63878540=T
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
Properties=species:S:1:pos:R:3 7630=T Molecule=T -1806.17242733=T pbc="F F F" CCCC1CC=NO1=T
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 
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H      -0.51659896       1.90500064       1.01483721 
H       0.35701739      -0.12195694      -1.11661846 
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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
Properties=species:S:1:pos:R:3 CCCC1CC=OC1=T -1924.69767086=T 7631=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7632=T CCCC1CC=ON1=T Molecule=T pbc="F F F" -1819.21521164=T
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
Properties=species:S:1:pos:R:3 7633=T CCCC1CC=OO1=T Molecule=T pbc="F F F" -1757.49651782=T
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
Properties=species:S:1:pos:R:3 -1796.08333009=T Molecule=T pbc="F F F" 7634=T CCCN1CC=OC1=T
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
Properties=species:S:1:pos:R:3 CCOC1CC=NO1=T -1622.15778558=T Molecule=T pbc="F F F" 7635=T
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
Properties=species:S:1:pos:R:3 7636=T -1738.74214232=T Molecule=T CCOC1CC=OC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1635.38254764=T Molecule=T 7637=T pbc="F F F" CCOC1CC=ON1=T
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
Properties=species:S:1:pos:R:3 CCOC1CC=OO1=T 7638=T Molecule=T -1573.54211698=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2225.10151390=T CCCC1CCCC1=T 7639=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2040.13745032=T 7640=T CCCC1CCCO1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -2038.56742163=T 7641=T CCCC1CCOC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -2039.06942921=T 7642=T CCOC1CCCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 7643=T CCOC1CCCO1=T -1857.48073906=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CCOC1=T -1852.89615488=T Molecule=T pbc="F F F" 7644=T
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
Properties=species:S:1:pos:R:3 CC=OC1CCOC1=T Molecule=T pbc="F F F" 7645=T -1740.00218133=T
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
Properties=species:S:1:pos:R:3 -1626.91367985=T Molecule=T 7646=T pbc="F F F" CC=ON1CCOC1=T
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
Properties=species:S:1:pos:R:3 -1924.09400675=T 7647=T CC1CCC1CC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1818.87008144=T 7648=T Molecule=T pbc="F F F" CC1CCC1CN=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
Properties=species:S:1:pos:R:3 7650=T -1737.90692722=T Molecule=T pbc="F F F" CC1CCO1CC=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
Properties=species:S:1:pos:R:3 7651=T CC1CCO1CN=O Molecule=T pbc="F F F" -1635.63919901=T
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
Properties=species:S:1:pos:R:3 7652=T -1814.78311226=T Molecule=T pbc="F F F" CC1CNC1CC=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
Properties=species:S:1:pos:R:3 CC1CNC1CN=O 7653=T Molecule=T pbc="F F F" -1704.10863970=T
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
Properties=species:S:1:pos:R:3 7654=T CNH+1CCC1CO-=O Molecule=T -1596.62756283=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7655=T Molecule=T -1636.28051369=T pbc="F F F" NC=OC1CCOC1=T
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
Properties=species:S:1:pos:R:3 -1516.33019616=T NC=ON1CCOC1=T pbc="F F F" 7656=T Molecule=T
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
Properties=species:S:1:pos:R:3 NH3+C1CCC1CO-=O -1581.06532800=T Molecule=T pbc="F F F" 7657=T
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
Properties=species:S:1:pos:R:3 7658=T CC1CC2CC1C2O=T Molecule=T -1873.81292801=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7659=T Molecule=T pbc="F F F" CC1CC2OC1C2O=T -1685.01227154=T
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
Properties=species:S:1:pos:R:3 7660=T pbc="F F F" Molecule=T -1700.05116348=T CC1OC2CC1C2O=T
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
Properties=species:S:1:pos:R:3 7661=T -1573.40971248=T Molecule=T CC1OC2NC1C2O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1507.35179068=T CC1OC2OC1C2O=T 7662=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7663=T -2060.37463070=T Molecule=T pbc="F F F" CC1C2CC1C2CC=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1C2CC1C2CO=T Molecule=T 7664=T -1879.78807318=T
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
Properties=species:S:1:pos:R:3 7665=T CC1C2OC1C2CC=T Molecule=T -1872.73549426=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1692.57250563=T Molecule=T pbc="F F F" CC1C2OC1C2CO=T 7666=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1740.92211021=T 7667=T CN1C2CC1C2CO=T
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
Properties=species:S:1:pos:R:3 -2081.88063522=T 7668=T CC1CCC2CCC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7669=T pbc="F F F" Molecule=T -1895.83223528=T CC1CCC2COC12=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1894.23836123=T Molecule=T CC1CCC2OCC12=T 7670=T
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
Properties=species:S:1:pos:R:3 -1899.85143343=T Molecule=T pbc="F F F" CC1COC2CCC12=T 7671=T
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
Properties=species:S:1:pos:R:3 -1711.92552516=T 7672=T CC1COC2COC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1897.29307732=T pbc="F F F" Molecule=T 7673=T CC1OCC2CCC12=T
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
Properties=species:S:1:pos:R:3 7674=T Molecule=T CC1OCC2COC12=T pbc="F F F" -1710.65168094=T
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
Properties=species:S:1:pos:R:3 CC1OCC2OCC12=T 7675=T Molecule=T pbc="F F F" -1709.66837360=T
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
Properties=species:S:1:pos:R:3 7676=T -1768.58147259=T CC1OCN2CCC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7677=T CC1CC2CC=OC12=T -1783.69127309=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2CC=ON12=T Molecule=T pbc="F F F" 7678=T -1665.48166683=T
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
Properties=species:S:1:pos:R:3 -1656.82266367=T Molecule=T pbc="F F F" CC1CC2N1CC2=O 7679=T
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
Properties=species:S:1:pos:R:3 CC1CC2NC=OC12=T Molecule=T pbc="F F F" -1671.37084320=T 7680=T
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
Properties=species:S:1:pos:R:3 -1657.08245259=T Molecule=T pbc="F F F" 7681=T CC1CC2OC=NC12=T
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 
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H      -0.18916050       1.93327609      -0.91781398 
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H      -1.35118648      -0.28765730      -1.55926490 
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H       3.36547035       0.57613420       2.65134867 
H       0.15978542      -1.60029093       1.69950290 
16
Properties=species:S:1:pos:R:3 -1607.67110198=T pbc="F F F" Molecule=T 7682=T CC1CC2OC=OC12=T
C       0.00352683       1.53109834       0.08453728 
C       0.05241118       0.01779316       0.03715836 
C      -1.18704450      -0.63941248      -0.54654563 
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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 
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H      -2.07082127      -0.40470166       0.05568669 
H       1.52759003      -1.48958403      -0.93425611 
H       0.15678198      -1.62052979       1.68141421 
16
Properties=species:S:1:pos:R:3 7683=T pbc="F F F" Molecule=T -1597.18228120=T CC1OC2CC=OC12=T
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
Properties=species:S:1:pos:R:3 CC1OC2NC=OC12=T 7684=T Molecule=T pbc="F F F" -1484.01408602=T
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
Properties=species:S:1:pos:R:3 -1469.24125810=T 7685=T Molecule=T CC1OC2OC=NC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7686=T CC1OC2OC=OC12=T Molecule=T pbc="F F F" -1420.48188983=T
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
Properties=species:S:1:pos:R:3 7687=T -1769.75868035=T Molecule=T pbc="F F F" CC1CC2COCN12=T
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
Properties=species:S:1:pos:R:3 CC1CC2CCOC12=T -1895.13569977=T Molecule=T pbc="F F F" 7688=T
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
Properties=species:S:1:pos:R:3 CC1OC2CCOC12=T Molecule=T pbc="F F F" 7689=T -1708.40394202=T
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
Properties=species:S:1:pos:R:3 CC1CC2C1C2CC=T 7690=T Molecule=T -2081.62398385=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2C1C2CO=T pbc="F F F" Molecule=T 7691=T -1894.80374726=T
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
Properties=species:S:1:pos:R:3 CC1OC2C1C2CC=T -1893.19983306=T Molecule=T pbc="F F F" 7692=T
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
Properties=species:S:1:pos:R:3 CC1OC2C1C2CO=T Molecule=T pbc="F F F" -1705.65921560=T 7693=T
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
Properties=species:S:1:pos:R:3 7694=T CC1CCC2CC1C2=T -2092.34874818=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7695=T pbc="F F F" Molecule=T -1904.91606235=T CC1CCC2CC1O2=T
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
Properties=species:S:1:pos:R:3 -1904.94994787=T 7696=T Molecule=T pbc="F F F" CC1COC2CC1C2=T
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
Properties=species:S:1:pos:R:3 -1909.66505402=T 7697=T Molecule=T pbc="F F F" CC1OCC2CC1C2=T
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
Properties=species:S:1:pos:R:3 -1721.20199764=T 7698=T CC1OCC2CC1O2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1466.99853925=T NH2+=C1CH-C=OC=CN1 Molecule=T 7699=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1468.79196132=T 7700=T N=C1CC=CC=ON1
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
Properties=species:S:1:pos:R:3 -1398.65146291=T N=C1CC=CC=OO1 Molecule=T pbc="F F F" 7701=T
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
Properties=species:S:1:pos:R:3 -1470.51384730=T Molecule=T 7702=T pbc="F F F" N=C1NC=OCC=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
Properties=species:S:1:pos:R:3 -1399.99935325=T Molecule=T 7703=T pbc="F F F" N=C1OC=OCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 7704=T Molecule=T -1511.57492940=T O=C1CC=CC=OC1
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
Properties=species:S:1:pos:R:3 7705=T Molecule=T -1393.36281310=T pbc="F F F" N=C1CC=NOCO1
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
Properties=species:S:1:pos:R:3 7706=T -1515.30610071=T Molecule=T pbc="F F F" N=C1CC=OCCO1
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
Properties=species:S:1:pos:R:3 7707=T N=C1CC=OOCO1 Molecule=T pbc="F F F" -1341.79533996=T
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
Properties=species:S:1:pos:R:3 -1600.33488878=T Molecule=T pbc="F F F" 7708=T N=C1CCCC=ON1
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
Properties=species:S:1:pos:R:3 -1529.74948616=T N=C1CCCC=OO1 Molecule=T pbc="F F F" 7709=T
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
Properties=species:S:1:pos:R:3 7710=T N=C1CCNC=ON1 -1488.11611541=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 7711=T -1418.17893007=T Molecule=T pbc="F F F" N=C1CCNC=OO1
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
Properties=species:S:1:pos:R:3 -1419.05932586=T 7712=T Molecule=T pbc="F F F" N=C1CCOC=ON1
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
Properties=species:S:1:pos:R:3 -1347.92924502=T 7713=T Molecule=T pbc="F F F" N=C1CCOC=OO1
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
Properties=species:S:1:pos:R:3 -1471.88495549=T Molecule=T 7714=T pbc="F F F" N=C1CNCC=ON1
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
Properties=species:S:1:pos:R:3 7715=T -1401.26315732=T Molecule=T pbc="F F F" N=C1CNCC=OO1
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
Properties=species:S:1:pos:R:3 -1454.50796327=T N=C1COCC=NN1 Molecule=T pbc="F F F" 7716=T
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
Properties=species:S:1:pos:R:3 -1404.73516721=T Molecule=T pbc="F F F" 7717=T N=C1COCC=ON1
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
Properties=species:S:1:pos:R:3 -1333.92950877=T 7718=T Molecule=T pbc="F F F" N=C1COCC=OO1
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
Properties=species:S:1:pos:R:3 7719=T -1287.56157908=T Molecule=T pbc="F F F" N=C1NC=NOCO1
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
Properties=species:S:1:pos:R:3 7720=T -1417.79740432=T Molecule=T pbc="F F F" N=C1NC=OCCO1
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
Properties=species:S:1:pos:R:3 7721=T -1238.76769779=T Molecule=T pbc="F F F" N=C1NC=OOCO1
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
Properties=species:S:1:pos:R:3 7722=T Molecule=T pbc="F F F" -1484.11950761=T N=C1NCCC=ON1
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
Properties=species:S:1:pos:R:3 -1641.37400805=T 7723=T Molecule=T pbc="F F F" O=C1CCCC=OC1
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
Properties=species:S:1:pos:R:3 7724=T pbc="F F F" Molecule=T O=C1CCCC=ON1 -1550.23014020=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 7725=T O=C1CCNC=OC1 -1533.05206849=T
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
Properties=species:S:1:pos:R:3 -1438.06909771=T pbc="F F F" Molecule=T O=C1CCNC=ON1 7726=T
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
Properties=species:S:1:pos:R:3 -1464.08815034=T Molecule=T pbc="F F F" O=C1CCOC=OC1 7727=T
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
Properties=species:S:1:pos:R:3 7728=T Molecule=T pbc="F F F" O=C1CCOC=ON1 -1368.61509467=T
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
Properties=species:S:1:pos:R:3 7729=T Molecule=T pbc="F F F" O=C1CNCC=OC1 -1512.05936671=T
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
Properties=species:S:1:pos:R:3 -1420.61178429=T 7730=T Molecule=T pbc="F F F" O=C1CNCC=ON1
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
Properties=species:S:1:pos:R:3 7731=T -1353.90376267=T Molecule=T pbc="F F F" O=C1COCC=ON1
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
Properties=species:S:1:pos:R:3 7732=T CC1=CC=OCCC1 Molecule=T pbc="F F F" -1818.24821955=T
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
Properties=species:S:1:pos:R:3 7733=T CC1=CC=OCCN1 -1702.16273284=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1689.76565577=T CC1=CC=OCNC1 Molecule=T pbc="F F F" 7734=T
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
Properties=species:S:1:pos:R:3 CC1=CC=OCOC1 pbc="F F F" Molecule=T -1623.40903946=T 7735=T
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
Properties=species:S:1:pos:R:3 CC1=CC=ONCC1 pbc="F F F" Molecule=T 7736=T -1708.42213979=T
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
Properties=species:S:1:pos:R:3 7737=T CC1=CC=OOCC1 Molecule=T pbc="F F F" -1640.56075578=T
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
Properties=species:S:1:pos:R:3 NC1=CC=NOCC1 7738=T Molecule=T pbc="F F F" -1576.68405689=T
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 
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O       0.01907404      -2.81155108      -0.01419406 
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C       1.28975585      -0.72249463      -0.09469755 
H       0.85417733       1.81821799      -0.29153759 
H      -0.80918685       1.88740733      -0.03244711 
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H       1.56807012      -0.78076571      -1.15548133 
H       2.09035587      -0.18168511       0.42371395 
17
Properties=species:S:1:pos:R:3 NC1=CC=OCCC1 7739=T -1704.90118416=T Molecule=T pbc="F F F"
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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 
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H      -0.09257612      -3.84563413      -0.52996169 
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H       0.98087393      -1.96411789      -1.77008552 
H       2.02962855      -0.07222569      -0.62509844 
H       1.72988223      -0.77733002       0.95356388 
16
Properties=species:S:1:pos:R:3 NC1=CC=OCNC1 7740=T -1575.37946470=T Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 NC1=CC=OCOC1 -1509.70495119=T 7741=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7742=T NC1=CC=ONCC1 Molecule=T pbc="F F F" -1593.37204371=T
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
Properties=species:S:1:pos:R:3 7743=T -1526.44502129=T Molecule=T pbc="F F F" NC1=CC=OOCC1
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
Properties=species:S:1:pos:R:3 CC1=CCCC=OC1 pbc="F F F" Molecule=T -1813.42706430=T 7744=T
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
Properties=species:S:1:pos:R:3 -1711.39590717=T CC1=CCCC=ON1 Molecule=T pbc="F F F" 7745=T
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
Properties=species:S:1:pos:R:3 -1706.79124268=T CC1=CCNC=OC1 7746=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1598.51573883=T CC1=CCNC=ON1 7747=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1686.96194346=T CC1=CCOC=NC1 7748=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1636.55285280=T 7749=T Molecule=T pbc="F F F" CC1=CCOC=OC1
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
Properties=species:S:1:pos:R:3 CC1=CCOC=ON1 Molecule=T 7750=T pbc="F F F" -1529.24747858=T
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
Properties=species:S:1:pos:R:3 -1530.50626257=T CC1=NCCC=OO1 Molecule=T pbc="F F F" 7751=T
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
Properties=species:S:1:pos:R:3 NC1=NCCC=ON1 -1484.99739335=T Molecule=T pbc="F F F" 7752=T
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 
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H       0.11297464      -3.73246873      -0.69315934 
H      -0.12596300      -2.44336779      -1.87868211 
H       2.00111935      -0.18567328       0.25587096 
18
Properties=species:S:1:pos:R:3 -1810.23429612=T pbc="F F F" Molecule=T CC1CC=OCC=C1 7753=T
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 
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H       1.58150982      -0.02992901      -1.42081009 
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H       2.11293167      -1.75670189       2.19746894 
H       0.65765050       0.16115333       2.17222775 
17
Properties=species:S:1:pos:R:3 7754=T -1707.27756252=T Molecule=T pbc="F F F" CC1CC=ONC=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 
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C       1.30485897      -1.68433127       1.23314200 
C       0.71341064      -0.48927171       1.25917325 
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H       1.79049263      -2.12670464       2.09513143 
H       0.70931823       0.08955170       2.17527402 
15
Properties=species:S:1:pos:R:3 7755=T CC1CC=OOC=N1 Molecule=T pbc="F F F" -1525.35754738=T
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 
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O       1.50019528      -2.35617584       0.15713240 
C       1.49657686      -1.42549568       1.17718865 
N       0.87989228      -0.33111043       1.22653163 
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H       1.64767542      -0.01870320      -1.42949021 
H       2.10274211      -1.78925499       2.00226732 
17
Properties=species:S:1:pos:R:3 CC1NC=OCC=C1 -1704.80329269=T 7756=T Molecule=T pbc="F F F"
C      -0.30222650       1.54376591       0.00244808 
C       0.06604859       0.04890118       0.02459419 
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C       2.05182980      -0.87489558       1.22697850 
C       0.85160451      -0.30642240       1.25256855 
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H       3.73422205      -0.73541104      -0.10923385 
H       2.56322049      -1.10264207       2.15892619 
H       0.37084730      -0.06299131       2.19552545 
16
Properties=species:S:1:pos:R:3 pbc="F F F" 7757=T Molecule=T -1596.07786454=T CC1NC=ONC=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 
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H       3.12618847      -2.13592047      -0.26985002 
H       2.35001043      -1.63708523       1.92214970 
H       0.30323511      -0.28774499       2.21084860 
17
Properties=species:S:1:pos:R:3 CC1OC=NCC=C1 -1685.90396250=T Molecule=T 7758=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1635.62978637=T 7759=T CC1OC=OCC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7760=T Molecule=T CC1OC=ONC=C1 pbc="F F F" -1527.52998516=T
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
Properties=species:S:1:pos:R:3 OC1CC=OCC=C1 Molecule=T 7761=T pbc="F F F" -1622.24312687=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1519.80346107=T 7762=T OC1CC=ONC=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
Properties=species:S:1:pos:R:3 CC1CC=OC=CN1 Molecule=T pbc="F F F" -1698.34308270=T 7763=T
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
Properties=species:S:1:pos:R:3 7764=T -1814.41476421=T Molecule=T pbc="F F F" CC1CC=CC=OC1
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
Properties=species:S:1:pos:R:3 7765=T Molecule=T CC1CC=CC=ON1 pbc="F F F" -1706.14741797=T
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
Properties=species:S:1:pos:R:3 -1639.19278514=T 7766=T Molecule=T pbc="F F F" CC1CC=CC=OO1
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
Properties=species:S:1:pos:R:3 -1682.44701283=T 7767=T Molecule=T pbc="F F F" CN1CC=CC=OC1
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
Properties=species:S:1:pos:R:3 OC1CC=CC=OC1 7768=T -1627.36987923=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1817.75938968=T Molecule=T 7769=T pbc="F F F" CC1CCCN=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
Properties=species:S:1:pos:R:3 -1925.79267488=T Molecule=T pbc="F F F" CC1CCOCC=C1 7770=T
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
Properties=species:S:1:pos:R:3 CC1CC=CCCC1 pbc="F F F" Molecule=T -2112.32237458=T 7771=T
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
Properties=species:S:1:pos:R:3 CC1CC=CCCO1 Molecule=T 7772=T pbc="F F F" -1925.39546138=T
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
Properties=species:S:1:pos:R:3 -1925.77886967=T 7773=T Molecule=T pbc="F F F" CC1CC=CCOC1
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
Properties=species:S:1:pos:R:3 -1738.88709701=T OC1CC=CCOC1 7774=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCCCOC1 7775=T Molecule=T -1928.99799325=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7776=T -1926.08195674=T Molecule=T pbc="F F F" CC1CCC=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
Properties=species:S:1:pos:R:3 7777=T Molecule=T pbc="F F F" CC1CCC=CCC1 -2115.44046913=T
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
Properties=species:S:1:pos:R:3 CC1CCN=CCO1 Molecule=T -1822.07163475=T pbc="F F F" 7778=T
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
Properties=species:S:1:pos:R:3 -1632.64597885=T Molecule=T pbc="F F F" 7779=T CC1CC=NOCO1=T
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
Properties=species:S:1:pos:R:3 -1754.93376915=T pbc="F F F" Molecule=T CC1CC=OCCO1=T 7780=T
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
Properties=species:S:1:pos:R:3 CC1CC=OOCO1=T -1581.26926858=T Molecule=T pbc="F F F" 7781=T
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
Properties=species:S:1:pos:R:3 -1820.51666628=T 7782=T Molecule=T pbc="F F F" CC1CCCC=NO1=T
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
Properties=species:S:1:pos:R:3 -1944.02182495=T CC1CCCC=OC1=T Molecule=T 7783=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1837.90620869=T 7784=T Molecule=T pbc="F F F" CC1CCCC=ON1=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=OO1=T 7785=T Molecule=T pbc="F F F" -1769.42421781=T
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
Properties=species:S:1:pos:R:3 7786=T -1836.47736963=T Molecule=T pbc="F F F" CC1CCNC=OC1=T
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
Properties=species:S:1:pos:R:3 7787=T -1725.11138163=T pbc="F F F" CC1CCNC=ON1=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1658.24899269=T CC1CCNC=OO1=T Molecule=T pbc="F F F" 7788=T
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
Properties=species:S:1:pos:R:3 CC1CCOC=NC1=T -1817.98529308=T Molecule=T pbc="F F F" 7789=T
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
Properties=species:S:1:pos:R:3 7790=T pbc="F F F" Molecule=T CC1CCOC=NO1=T -1634.67848202=T
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 
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18
Properties=species:S:1:pos:R:3 7791=T CC1CCOC=OC1=T Molecule=T pbc="F F F" -1766.83511374=T
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17
Properties=species:S:1:pos:R:3 -1657.04793957=T 7792=T Molecule=T CC1CCOC=ON1=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 -1588.35887056=T 7793=T Molecule=T pbc="F F F" CC1CCOC=OO1=T
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C       0.93071806      -1.83325584       1.23016762 
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O       0.38130511      -0.60280042       1.13743714 
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H       1.54343511      -2.46886393      -1.89716706 
18
Properties=species:S:1:pos:R:3 CC1CNCC=NO1=T -1692.56058295=T Molecule=T 7794=T pbc="F F F"
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C       1.45683759      -2.45695278      -0.05677354 
C       0.88491860      -1.86002815       1.21600675 
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H       1.79434159      -0.10758973      -1.25116131 
H      -0.06964371      -2.36199186      -1.40661742 
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H       2.52872861      -2.21365501      -0.07826061 
H       0.49725176      -1.94050656       3.05292034 
19
Properties=species:S:1:pos:R:3 7795=T Molecule=T CC1CNCC=OC1=T pbc="F F F" -1815.78963745=T
C      -0.00270592       1.56976424       0.01876079 
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C       0.69633355      -0.50961954      -1.27994573 
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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 
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H       1.69171110      -0.12274286       1.33138122 
H       0.13699815      -0.31400086       2.15575094 
18
Properties=species:S:1:pos:R:3 -1710.14528080=T CC1CNCC=ON1=T Molecule=T pbc="F F F" 7796=T
C      -0.04689330       1.55699472       0.00830872 
C       0.02901330       0.03030891      -0.01026625 
C       0.69781105      -0.50772417      -1.28281856 
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C       1.87155977      -2.25229744      -0.10972911 
C       1.58679159      -1.54883264       1.22102940 
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H      -0.63296533       1.92208733      -0.84082176 
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H       0.05715145      -0.29652080      -2.14502780 
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H       2.90260312      -1.99156851      -0.38616325 
H       0.57558308      -0.03239866       2.05120690 
17
Properties=species:S:1:pos:R:3 -1641.52461032=T Molecule=T pbc="F F F" 7797=T CC1CNCC=OO1=T
C       0.00794336       1.50008612       0.10659328 
C      -0.04229311      -0.00549057      -0.10060463 
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C       1.41369511      -2.48715131      -0.07527305 
C       0.96820299      -1.81864048       1.22719769 
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O       0.36533955      -0.60886202       1.15376974 
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H       1.19341529      -3.55306954       0.01442358 
H       2.50947018      -2.40124638      -0.09099704 
17
Properties=species:S:1:pos:R:3 7798=T Molecule=T CC1COCC=NO1=T pbc="F F F" -1626.94756536=T
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C      -0.02503312      -0.00248874      -0.08894238 
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O       0.80490487      -1.92805248      -1.26012803 
C       1.41936682      -2.44215062      -0.09489611 
C       0.87571063      -1.85843472       1.19538582 
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H      -1.05795127      -0.34333359      -0.24369133 
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H       2.50551275      -2.24651484      -0.11960067 
H       0.59182554      -1.96721156       3.05112877 
18
Properties=species:S:1:pos:R:3 7799=T CC1COCC=OC1=T Molecule=T -1749.76873871=T pbc="F F F"
C      -0.00507400       1.56232410      -0.00219978 
C       0.00132495       0.03239538      -0.03620315 
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C       1.37286769      -2.54157726      -0.22739573 
C       0.87365864      -2.06493835       1.13798709 
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C       0.62024247      -0.56851676       1.24167758 
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H       1.21616633      -3.61873042      -0.30926138 
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H       1.60410041      -0.10140522       1.40880277 
H       0.01809784      -0.37311996       2.13328921 
17
Properties=species:S:1:pos:R:3 7800=T CC1COCC=ON1=T -1644.64019484=T pbc="F F F" Molecule=T
C      -0.07644155       1.53922324      -0.00485255 
C       0.02279009       0.01461367      -0.01844396 
C       0.73830096      -0.50580918      -1.26461078 
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C       1.84079668      -2.23503893      -0.14314493 
C       1.58011738      -1.54744573       1.19734566 
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H       2.87851068      -1.99959740      -0.43283187 
H       0.55818056      -0.04567660       2.05188378 
16
Properties=species:S:1:pos:R:3 7801=T CC1COCC=OO1=T -1576.06156750=T Molecule=T pbc="F F F"
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C      -0.04604886      -0.01455925      -0.11334543 
C       0.85438732      -0.49848199      -1.23720151 
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C       0.96372920      -1.81553931       1.19605858 
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H       1.08958381      -3.51877218      -0.07875007 
H       2.48519992      -2.43093110      -0.14464302 
17
Properties=species:S:1:pos:R:3 7802=T Molecule=T CC1OCCC=NO1=T pbc="F F F" -1634.80649395=T
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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 
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H       1.11544081       1.83004384       0.11901685 
H      -0.37487054       1.93899504      -0.84884329 
H      -0.47086814       1.82506798       0.92629859 
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H       2.53570386      -2.18105401      -0.11524928 
H       0.50164832      -1.95811964       3.04109758 
16
Properties=species:S:1:pos:R:3 CC1OCCC=OO1=T 7803=T Molecule=T -1583.49943723=T pbc="F F F"
C       0.07204352       1.48363936       0.06089293 
C       0.00897138      -0.01886658      -0.08737750 
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C       0.98445047      -1.83510670       1.23071527 
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H       2.53360486      -2.28865783      -0.12376861 
19
Properties=species:S:1:pos:R:3 Molecule=T -1812.51717557=T CN1CCCC=OC1=T 7804=T pbc="F F F"
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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 
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H      -0.01127558      -0.20472878       2.05937540 
18
Properties=species:S:1:pos:R:3 CN1CCNC=OC1=T 7805=T -1705.65858809=T Molecule=T pbc="F F F"
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 
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C       0.55456961      -2.06115673       1.27870193 
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C       0.61107939      -0.53862466       1.18308754 
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H       0.16170020      -0.15231108       2.12122998 
18
Properties=species:S:1:pos:R:3 -1686.98704384=T Molecule=T pbc="F F F" CN1CCOC=NC1=T 7806=T
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 
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C       0.58651145      -2.07116029       1.16802057 
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C       0.51755227      -0.55910787       1.19704490 
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H       1.54174993      -0.19158867       1.42074969 
H      -0.11880161      -0.27160796       2.03570999 
17
Properties=species:S:1:pos:R:3 -1636.04017756=T Molecule=T pbc="F F F" 7807=T CN1CCOC=OC1=T
C       0.01254896       1.48518901      -0.01047642 
N      -0.00006239       0.03326149      -0.06469067 
C       0.78610188      -0.51128493      -1.15677890 
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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 
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H       0.48165015      -0.03992395      -2.09724954 
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H      -0.28751245      -0.32568905       1.98556097 
18
Properties=species:S:1:pos:R:3 OC1CCCC=OC1=T 7808=T Molecule=T -1757.40992151=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 7809=T -1649.64332783=T OC1CCNC=OC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1631.17446914=T pbc="F F F" Molecule=T OC1CCOC=NC1=T 7810=T
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
Properties=species:S:1:pos:R:3 OC1CCOC=OC1=T -1579.79650386=T Molecule=T pbc="F F F" 7811=T
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
Properties=species:S:1:pos:R:3 OC1CNCC=OC1=T 7812=T Molecule=T pbc="F F F" -1628.89786479=T
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
Properties=species:S:1:pos:R:3 OC1COCC=OC1=T -1562.35048560=T Molecule=T 7813=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCOCCC1 7814=T Molecule=T pbc="F F F" -1928.71373146=T
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
Properties=species:S:1:pos:R:3 CC1=CCOCOC1 -1735.81669317=T 7815=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7816=T -2115.04639318=T Molecule=T CC1CCCCC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 7817=T pbc="F F F" Molecule=T -1820.46458300=T CC1CCOCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1COCCC=C1 Molecule=T -1923.03602578=T 7818=T
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
Properties=species:S:1:pos:R:3 -1925.71988378=T Molecule=T pbc="F F F" CC1OCCCC=C1 7819=T
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
Properties=species:S:1:pos:R:3 -1872.96767276=T 7820=T Molecule=T CC1CCCOCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1870.97031012=T 7821=T Molecule=T pbc="F F F" CC1CCOCCO1=T
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
Properties=species:S:1:pos:R:3 7822=T Molecule=T pbc="F F F" -2246.16386922=T CC1CCCCCC1=T
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
Properties=species:S:1:pos:R:3 7823=T CC1CCCCCO1=T Molecule=T pbc="F F F" -2060.12299940=T
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
Properties=species:S:1:pos:R:3 CC1CCCCOC1=T -2059.83246252=T Molecule=T pbc="F F F" 7824=T
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
Properties=species:S:1:pos:R:3 -2057.66629983=T CC1CCOCCC1=T Molecule=T pbc="F F F" 7825=T
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
Properties=species:S:1:pos:R:3 CC1CCOCCO1=T -1874.98762574=T Molecule=T 7826=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCCCC1=T 7827=T Molecule=T pbc="F F F" -2054.99310949=T
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
Properties=species:S:1:pos:R:3 CC1COCCCO1=T 7828=T Molecule=T -1867.82523266=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1867.76185420=T 7829=T Molecule=T pbc="F F F" CC1COCCOC1=T
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
Properties=species:S:1:pos:R:3 7830=T OC1CCCCOC1=T -1873.01097091=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1COCCOC1=T 7831=T Molecule=T pbc="F F F" -1680.04616161=T
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
Properties=species:S:1:pos:R:3 CCCCC1CC1C=T -2220.72463535=T 7832=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2033.22480601=T CCCCC1CC1O=T 7833=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7834=T -2090.27357437=T Molecule=T pbc="F F F" CCCCC1CN1C=T
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
Properties=species:S:1:pos:R:3 CCCCC1OC1C=T -2036.42573181=T Molecule=T 7835=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC1CC1C=T Molecule=T pbc="F F F" 7836=T -2032.71464081=T
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
Properties=species:S:1:pos:R:3 CCCOC1CC1O=T -1844.68142842=T Molecule=T pbc="F F F" 7837=T
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
Properties=species:S:1:pos:R:3 7838=T -2034.86323323=T CCOCC1CC1C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCOCC1CC1O=T 7839=T -1848.67301616=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 7840=T -1905.10180516=T CCOCC1CN1C=T
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
Properties=species:S:1:pos:R:3 CCOCC1OC1C=T 7841=T Molecule=T -1850.95526810=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1908.38430719=T CCOCN1CC1C=T Molecule=T pbc="F F F" 7842=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1607.32597177=T 7843=T CC=NOC1CC1O=T
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
Properties=species:S:1:pos:R:3 7844=T pbc="F F F" Molecule=T CC=OCC1CC1O=T -1733.38572149=T
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
Properties=species:S:1:pos:R:3 7845=T -1627.00592374=T Molecule=T CC=ONC1CC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OOC1CC1O=T -1559.50724019=T 7846=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 7847=T Molecule=T -1919.62300178=T CC1CC1CCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CC1CCN=O Molecule=T 7848=T -1815.45329238=T
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
Properties=species:S:1:pos:R:3 7849=T CC1CC1NCC=O Molecule=T pbc="F F F" -1814.50512557=T
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
Properties=species:S:1:pos:R:3 -1703.60914217=T 7850=T Molecule=T pbc="F F F" CC1CC1NCN=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
Properties=species:S:1:pos:R:3 CC1CC1OCC=N 7851=T Molecule=T pbc="F F F" -1798.16728903=T
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
Properties=species:S:1:pos:R:3 7852=T CC1CC1OCC=O Molecule=T pbc="F F F" -1749.31442185=T
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
Properties=species:S:1:pos:R:3 7853=T CC1CC1OCN=O Molecule=T pbc="F F F" -1639.78703660=T
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
Properties=species:S:1:pos:R:3 -1791.22326925=T Molecule=T pbc="F F F" 7854=T CC1CN1CCC=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
Properties=species:S:1:pos:R:3 CC1CN1CCN=O -1688.96495369=T Molecule=T pbc="F F F" 7855=T
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
Properties=species:S:1:pos:R:3 CC1NC1CCC=O -1798.55571739=T pbc="F F F" 7856=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1NC1CCN=O -1695.27330638=T Molecule=T 7857=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1735.54435406=T 7859=T Molecule=T CC1OC1CCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC1CCN=O 7860=T Molecule=T pbc="F F F" -1632.65413647=T
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
Properties=species:S:1:pos:R:3 -1790.03915888=T pbc="F F F" Molecule=T CN1CC1CCC=O 7861=T
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
Properties=species:S:1:pos:R:3 CN1CC1CCN=O -1685.05431468=T Molecule=T 7862=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7863=T -1627.92899017=T NC=OCC1CC1O=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1515.56588963=T 7864=T NC=ONC1CC1O=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1449.92965419=T NC=OOC1CC1O=T 7865=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7867=T CC1=CCCC=OC1 Molecule=T -1815.90447168=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCNC=OC1 -1711.72158458=T Molecule=T pbc="F F F" 7868=T
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
Properties=species:S:1:pos:R:3 CC1=CC=OC=NN1 Molecule=T pbc="F F F" 7869=T -1462.74339755=T
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
Properties=species:S:1:pos:R:3 -1509.17282316=T 7870=T CC1=CC=OC=OC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1404.14656333=T CC1=CC=OC=ON1 7871=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1398.21220628=T Molecule=T pbc="F F F" 7872=T NC1=CC=OC=OC1
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
Properties=species:S:1:pos:R:3 CC1=CC=NNC1=O Molecule=T -1472.79107916=T pbc="F F F" 7873=T
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
Properties=species:S:1:pos:R:3 7874=T CC1=CC=NOC1=O Molecule=T pbc="F F F" -1407.49369884=T
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
Properties=species:S:1:pos:R:3 7875=T -1517.68687163=T CC1=CC=OCC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1472.78919663=T 7876=T CC1=CC=ONC1=N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CC=ONC1=O 7877=T Molecule=T pbc="F F F" -1419.80919968=T
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
Properties=species:S:1:pos:R:3 7878=T CC1=CC=OOC1=N Molecule=T pbc="F F F" -1407.77858814=T
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
Properties=species:S:1:pos:R:3 NC1=CC=NNC1=O -1358.33711707=T Molecule=T 7879=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7880=T -1293.11127283=T Molecule=T pbc="F F F" NC1=CC=NOC1=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
Properties=species:S:1:pos:R:3 7881=T NC1=CC=OCC1=O Molecule=T -1406.71119453=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CC=ONC1=N 7882=T Molecule=T pbc="F F F" -1360.02260751=T
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
Properties=species:S:1:pos:R:3 -1307.34632513=T 7883=T Molecule=T pbc="F F F" NC1=CC=ONC1=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
Properties=species:S:1:pos:R:3 -1295.79952339=T Molecule=T 7884=T pbc="F F F" NC1=CC=OOC1=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
Properties=species:S:1:pos:R:3 7885=T -1624.92070977=T Molecule=T pbc="F F F" CC1=CCOC=OC1
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
Properties=species:S:1:pos:R:3 CC1=CCOC=ON1 Molecule=T -1519.87060458=T pbc="F F F" 7886=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1C=CCCC1=O Molecule=T -1813.26516686=T 7887=T
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
Properties=species:S:1:pos:R:3 7888=T CC1C=CCNC1=O -1709.54098918=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 7889=T CC1N=CCNC1=N Molecule=T pbc="F F F" -1649.98532049=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1600.79297069=T 7890=T CC1N=CCNC1=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
Properties=species:S:1:pos:R:3 -1535.01617313=T CC1N=CCOC1=O Molecule=T pbc="F F F" 7891=T
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
Properties=species:S:1:pos:R:3 7892=T -1485.39335183=T Molecule=T pbc="F F F" CC1N=CNNC1=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
Properties=species:S:1:pos:R:3 -1706.00999340=T Molecule=T CN1C=CCCC1=O pbc="F F F" 7893=T
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
Properties=species:S:1:pos:R:3 7894=T Molecule=T pbc="F F F" CC1CC=OC=NN1=T -1584.04662549=T
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
Properties=species:S:1:pos:R:3 -1515.11784787=T 7895=T Molecule=T CC1CC=OC=NO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7896=T CC1CC=OC=OC1=T Molecule=T pbc="F F F" -1633.21638495=T
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
Properties=species:S:1:pos:R:3 7897=T CC1CC=OC=ON1=T Molecule=T pbc="F F F" -1529.90824605=T
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
Properties=species:S:1:pos:R:3 CC1CC=OC=OO1=T -1462.12279068=T Molecule=T pbc="F F F" 7898=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1397.42468190=T CC1OC=NC=NO1=T 7899=T
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
Properties=species:S:1:pos:R:3 7900=T Molecule=T pbc="F F F" -1347.05826188=T CC1OC=NC=OO1=T
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
Properties=species:S:1:pos:R:3 CC1OC=OC=OO1=T 7901=T Molecule=T pbc="F F F" -1292.41473731=T
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
Properties=species:S:1:pos:R:3 -1497.37439012=T 7902=T Molecule=T CN1CC=OC=OC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1445.66823738=T 7903=T OC1CC=OC=OC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 7904=T CC1=CCOCC1=O pbc="F F F" -1630.23069490=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1818.15409313=T pbc="F F F" Molecule=T 7905=T CC1CC=OCC=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
Properties=species:S:1:pos:R:3 -1588.95625958=T CC1CC=OCN=N1 Molecule=T pbc="F F F" 7906=T
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
Properties=species:S:1:pos:R:3 -1711.26915026=T Molecule=T pbc="F F F" CC1NC=OCC=C1 7907=T
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
Properties=species:S:1:pos:R:3 7908=T -1697.42127129=T CC1OC=NCC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1646.69717088=T 7909=T CC1OC=OCC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC=OCC1O 7910=T Molecule=T -1629.88619220=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=OC=C1C 7911=T Molecule=T -1818.05557414=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7912=T Molecule=T pbc="F F F" CC1CC=OC=C1N -1705.15093293=T
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
Properties=species:S:1:pos:R:3 7913=T -1710.45276044=T Molecule=T pbc="F F F" CC1NC=OC=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
Properties=species:S:1:pos:R:3 -1594.11375990=T Molecule=T pbc="F F F" CC1NC=OC=C1N 7914=T
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 
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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
Properties=species:S:1:pos:R:3 -1696.89792840=T CC1OC=NC=C1C Molecule=T pbc="F F F" 7915=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OC=NC=C1N Molecule=T 7916=T -1580.19057980=T
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 
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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 
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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
Properties=species:S:1:pos:R:3 CC1OC=OC=C1C 7917=T Molecule=T pbc="F F F" -1646.49260279=T
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
Properties=species:S:1:pos:R:3 CC1OC=OC=C1N -1531.33959515=T 7918=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CC=OCC1O 7919=T Molecule=T pbc="F F F" -1519.25815534=T
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
Properties=species:S:1:pos:R:3 CC1CC=NNC1=O -1601.10735293=T Molecule=T pbc="F F F" 7920=T
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
Properties=species:S:1:pos:R:3 -1533.51893554=T Molecule=T CC1CC=NOC1=O pbc="F F F" 7921=T
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
Properties=species:S:1:pos:R:3 7922=T Molecule=T pbc="F F F" CC1CC=OCC1=O -1640.44592155=T
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
Properties=species:S:1:pos:R:3 -1601.08225255=T CC1CC=ONC1=N Molecule=T 7923=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7924=T CC1CC=ONC1=O Molecule=T pbc="F F F" -1551.04150995=T
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
Properties=species:S:1:pos:R:3 CC1CC=OOC1=N 7925=T Molecule=T pbc="F F F" -1533.51328795=T
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
Properties=species:S:1:pos:R:3 7926=T Molecule=T CC1NC=NNC1=O pbc="F F F" -1485.75793483=T
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
Properties=species:S:1:pos:R:3 7927=T CC1NC=OCC1=O -1535.70266849=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1489.67108388=T pbc="F F F" Molecule=T CC1NC=ONC1=N 7928=T
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
Properties=species:S:1:pos:R:3 -1439.74768554=T Molecule=T pbc="F F F" CC1NC=ONC1=O 7929=T
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
Properties=species:S:1:pos:R:3 7930=T -1423.00824295=T Molecule=T pbc="F F F" CC1NC=OOC1=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
Properties=species:S:1:pos:R:3 7931=T Molecule=T CC1OC=NCC1=O pbc="F F F" -1519.29706093=T
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
Properties=species:S:1:pos:R:3 CC1OC=NNC1=N 7932=T Molecule=T pbc="F F F" -1472.57019583=T
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
Properties=species:S:1:pos:R:3 CC1OC=NNC1=O 7933=T -1422.35186804=T Molecule=T pbc="F F F"
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 
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H       2.56737623      -1.68699966      -2.32807765 
H       2.45557780      -1.75647962       1.29555726 
14
Properties=species:S:1:pos:R:3 -1468.37529503=T Molecule=T 7934=T pbc="F F F" CC1OC=OCC1=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 
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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
Properties=species:S:1:pos:R:3 7935=T -1424.11077709=T Molecule=T pbc="F F F" CC1OC=ONC1=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
Properties=species:S:1:pos:R:3 -1356.04921755=T Molecule=T pbc="F F F" CC1OC=OOC1=N 7936=T
C      -0.02781972       1.55533473      -0.02534025 
C       0.02809361       0.03642505       0.01334141 
O       0.82299800      -0.48357539      -1.07080853 
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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 
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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
Properties=species:S:1:pos:R:3 CN1CC=NNC1=O pbc="F F F" Molecule=T -1485.66318090=T 7937=T
C      -0.06235777       1.39764604      -0.06711196 
N      -0.01646766      -0.04262244      -0.04869917 
C      -1.18560756      -0.89738995      -0.03338711 
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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
Properties=species:S:1:pos:R:3 CN1CC=NOC1=O 7938=T Molecule=T pbc="F F F" -1418.96206189=T
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
Properties=species:S:1:pos:R:3 7939=T Molecule=T pbc="F F F" -1532.27207422=T CN1CC=OCC1=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
Properties=species:S:1:pos:R:3 7940=T CN1CC=ONC1=N -1481.34089568=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1435.68958181=T Molecule=T CN1CC=ONC1=O pbc="F F F" 7941=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1409.70441470=T Molecule=T NC1CC=NOC1=O 7942=T
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
Properties=species:S:1:pos:R:3 -1427.32299806=T NC1CC=ONC1=O Molecule=T pbc="F F F" 7943=T
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
Properties=species:S:1:pos:R:3 7944=T -1410.09723562=T Molecule=T NC1CC=OOC1=N pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC=NNC1=O 7945=T Molecule=T pbc="F F F" -1412.95805129=T
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
Properties=species:S:1:pos:R:3 OC1CC=NOC1=O 7946=T Molecule=T -1344.49049313=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC=OCC1=O 7947=T Molecule=T pbc="F F F" -1453.52214590=T
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
Properties=species:S:1:pos:R:3 -1414.16914457=T 7948=T Molecule=T pbc="F F F" OC1CC=ONC1=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
Properties=species:S:1:pos:R:3 -1362.61171158=T Molecule=T 7949=T pbc="F F F" OC1CC=ONC1=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
Properties=species:S:1:pos:R:3 -1345.66393584=T Molecule=T pbc="F F F" OC1CC=OOC1=N 7950=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CC=NOC1C=T 7951=T -1821.98378342=T
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
Properties=species:S:1:pos:R:3 CC1CC=OCC1C=T -1941.07002041=T Molecule=T 7952=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=OCC1O=T 7953=T Molecule=T pbc="F F F" -1754.51835788=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 7954=T Molecule=T CC1CC=OCN1C=T -1810.11381430=T
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
Properties=species:S:1:pos:R:3 7955=T CC1CC=ONC1C=T Molecule=T pbc="F F F" -1836.97937720=T
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
Properties=species:S:1:pos:R:3 CC1CC=OOC1C=T 7956=T Molecule=T -1771.65062140=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7957=T CC1NC=OCC1O=T Molecule=T pbc="F F F" -1651.44365250=T
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
Properties=species:S:1:pos:R:3 CC1NC=ONC1C=T -1724.83402245=T Molecule=T pbc="F F F" 7958=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1660.66427664=T 7959=T CC1NC=OOC1C=T
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
Properties=species:S:1:pos:R:3 CC1OC=NCC1O=T 7960=T Molecule=T pbc="F F F" -1634.56741284=T
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
Properties=species:S:1:pos:R:3 -1641.62940440=T 7961=T Molecule=T pbc="F F F" CC1OC=NOC1C=T
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
Properties=species:S:1:pos:R:3 7962=T CC1OC=OCC1O=T -1584.14451697=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1595.04310142=T 7963=T CC1OC=OOC1C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OC1CC=OCC1O=T Molecule=T pbc="F F F" 7964=T -1571.18205387=T
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
Properties=species:S:1:pos:R:3 CC1=CCCCOC1 -1929.51506105=T Molecule=T pbc="F F F" 7965=T
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
Properties=species:S:1:pos:R:3 -2115.59546397=T 7966=T Molecule=T pbc="F F F" CC1CCC=CCC1
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
Properties=species:S:1:pos:R:3 CC1=CC=OCOC1 -1631.90802771=T Molecule=T 7967=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 7968=T Molecule=T -1819.08657220=T CC1CCC=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
Properties=species:S:1:pos:R:3 -1706.15369306=T 7969=T Molecule=T pbc="F F F" CC1CCN=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
Properties=species:S:1:pos:R:3 CN1CCC=CC1=O Molecule=T -1707.75635225=T pbc="F F F" 7970=T
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
Properties=species:S:1:pos:R:3 7971=T CN1CCN=CC1=O Molecule=T pbc="F F F" -1591.03770848=T
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
Properties=species:S:1:pos:R:3 NC1=CC=OCOC1 -1520.07956524=T Molecule=T pbc="F F F" 7972=T
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
Properties=species:S:1:pos:R:3 CC1=CCOCOC1 Molecule=T pbc="F F F" 7973=T -1742.51661177=T
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
Properties=species:S:1:pos:R:3 7974=T CC1C=CCCC1O Molecule=T pbc="F F F" -1926.41328174=T
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
Properties=species:S:1:pos:R:3 7975=T pbc="F F F" Molecule=T CC1CCC=CC1C -2111.28886648=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 7976=T Molecule=T -1926.75652942=T CC1CCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 7977=T Molecule=T CC1OCC=NC1C -1823.25198006=T
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
Properties=species:S:1:pos:R:3 -1708.54450414=T Molecule=T 7978=T pbc="F F F" CC1OCN=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
Properties=species:S:1:pos:R:3 -1754.15816744=T 7979=T Molecule=T CC1CC=OCCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7980=T CC1CCCC=NO1=T Molecule=T -1821.74093726=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1943.59135346=T 7981=T CC1CCCC=OC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 7982=T Molecule=T pbc="F F F" -1839.25786408=T CC1CCCC=ON1=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=OO1=T -1773.92659825=T 7983=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7984=T CC1CCNC=OO1=T Molecule=T pbc="F F F" -1650.51744852=T
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
Properties=species:S:1:pos:R:3 7985=T Molecule=T CC1CCOC=NO1=T pbc="F F F" -1637.77461374=T
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
Properties=species:S:1:pos:R:3 CC1CCOC=OC1=T pbc="F F F" Molecule=T -1756.69330570=T 7986=T
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
Properties=species:S:1:pos:R:3 -1652.61144762=T CC1CCOC=ON1=T Molecule=T pbc="F F F" 7987=T
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
Properties=species:S:1:pos:R:3 7988=T CC1CCOC=OO1=T -1586.19961048=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 7989=T CC1CCOCC1=O Molecule=T pbc="F F F" -1756.02312559=T
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
Properties=species:S:1:pos:R:3 -1835.52669278=T 7990=T Molecule=T CC1CNCC=OC1=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 7991=T Molecule=T CC1CNCC=ON1=T -1722.29888419=T
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
Properties=species:S:1:pos:R:3 -1658.14670865=T 7992=T Molecule=T pbc="F F F" CC1CNCC=OO1=T
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
Properties=species:S:1:pos:R:3 7993=T -1807.89556833=T CC1CNCCC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1639.53415029=T Molecule=T CC1OCCC=NO1=T pbc="F F F" 7994=T
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
Properties=species:S:1:pos:R:3 CC1OCCC=OO1=T -1588.39840366=T Molecule=T pbc="F F F" 7995=T
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
Properties=species:S:1:pos:R:3 -1620.56767659=T Molecule=T 7996=T pbc="F F F" CN1CCOC=OC1=T
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
Properties=species:S:1:pos:R:3 7997=T Molecule=T CN1CCOCC1=O pbc="F F F" -1648.00678314=T
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
Properties=species:S:1:pos:R:3 OC1CCOC=OC1=T -1568.59106727=T 7998=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCOCC1O 7999=T Molecule=T pbc="F F F" -1740.32785875=T
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
Properties=species:S:1:pos:R:3 8000=T CC1CCCCC=C1 -2112.54137538=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 8001=T CC1CCOCC=C1 -1926.86069599=T
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
Properties=species:S:1:pos:R:3 CC1CCOC=C1C pbc="F F F" Molecule=T -1926.35053080=T 8002=T
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
Properties=species:S:1:pos:R:3 -1927.15876299=T Molecule=T pbc="F F F" CC1OCCCC=C1 8003=T
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
Properties=species:S:1:pos:R:3 8004=T -2239.61643542=T Molecule=T pbc="F F F" CC1CCCCCC1=T
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
Properties=species:S:1:pos:R:3 CC1CCCCCO1=T 8005=T -2056.10380125=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCOC1=T 8006=T Molecule=T -2055.13429912=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOCCO1=T -1870.06104890=T Molecule=T pbc="F F F" 8007=T
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
Properties=species:S:1:pos:R:3 8008=T Molecule=T CC1CCOCOC1=T pbc="F F F" -1870.54736874=T
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
Properties=species:S:1:pos:R:3 CC1CCOCC1C=T Molecule=T 8009=T pbc="F F F" -2053.24863317=T
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
Properties=species:S:1:pos:R:3 CC1CCOCC1O=T -1871.78230737=T Molecule=T pbc="F F F" 8010=T
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
Properties=species:S:1:pos:R:3 -1874.25092962=T CC1OCCCCO1=T Molecule=T pbc="F F F" 8011=T
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
Properties=species:S:1:pos:R:3 OC1CCOCOC1=T pbc="F F F" Molecule=T 8012=T -1685.66111633=T
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
Properties=species:S:1:pos:R:3 8013=T -1598.08840488=T pbc="F F F" CC12CC=OC1CO2=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC12CCC1C=NO2=T 8014=T Molecule=T pbc="F F F" -1668.62235172=T
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
Properties=species:S:1:pos:R:3 -1784.85718569=T 8015=T Molecule=T pbc="F F F" CC12CCC1C=OC2=T
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
Properties=species:S:1:pos:R:3 8016=T Molecule=T -1681.31937832=T pbc="F F F" CC12CCC1C=ON2=T
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
Properties=species:S:1:pos:R:3 8017=T CC12CCC1C=OO2=T Molecule=T pbc="F F F" -1619.56115140=T
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
Properties=species:S:1:pos:R:3 -1670.43710911=T CC12CCN1C=OC2=T Molecule=T pbc="F F F" 8018=T
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
Properties=species:S:1:pos:R:3 CC12CNC1C=NO2=T -1538.53148117=T Molecule=T pbc="F F F" 8019=T
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
Properties=species:S:1:pos:R:3 CC12CNC1C=OO2=T 8020=T Molecule=T pbc="F F F" -1489.08436253=T
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
Properties=species:S:1:pos:R:3 CC12COC1C=NN2=T 8021=T Molecule=T pbc="F F F" -1536.32390286=T
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
Properties=species:S:1:pos:R:3 8022=T Molecule=T pbc="F F F" -1474.70310051=T CC12COC1C=NO2=T
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
Properties=species:S:1:pos:R:3 8023=T CC12COC1C=OC2=T Molecule=T pbc="F F F" -1592.29272742=T
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
Properties=species:S:1:pos:R:3 CC12COC1C=ON2=T Molecule=T pbc="F F F" 8024=T -1487.67685879=T
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
Properties=species:S:1:pos:R:3 -1424.58391923=T Molecule=T pbc="F F F" CC12COC1C=OO2=T 8025=T
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
Properties=species:S:1:pos:R:3 -1598.48499086=T 8026=T OC12CCC1C=OC2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CNC1C=OC2=T -1469.47531913=T Molecule=T 8027=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8028=T Molecule=T -1404.52997161=T OC12COC1C=OC2=T
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
Properties=species:S:1:pos:R:3 CC12CCOC1CO2=T -1712.65092611=T 8029=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCC1COC2=T -1898.29018987=T Molecule=T 8030=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12COC1COC2=T 8031=T Molecule=T pbc="F F F" -1707.66912843=T
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
Properties=species:S:1:pos:R:3 -2083.86921273=T CC1CC2CCCC12=T Molecule=T pbc="F F F" 8032=T
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
Properties=species:S:1:pos:R:3 CC1CC2CCOC12=T -1897.44744465=T Molecule=T pbc="F F F" 8033=T
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
Properties=species:S:1:pos:R:3 CC1CC2COCC12=T 8034=T Molecule=T pbc="F F F" -1898.64347770=T
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
Properties=species:S:1:pos:R:3 8035=T CC1CC2OCCC12=T -1898.35043078=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1711.28797554=T CC1CC2OCOC12=T 8036=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1901.81491056=T CC1OC2CCCC12=T 8037=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC2CCOC12=T pbc="F F F" Molecule=T 8038=T -1713.68129665=T
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
Properties=species:S:1:pos:R:3 8039=T pbc="F F F" Molecule=T CN1CC2COCC12=T -1769.31001108=T
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
Properties=species:S:1:pos:R:3 8040=T -1769.90049749=T Molecule=T CN1CC2OCCC12=T pbc="F F F"
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 
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H      -1.95442071      -0.11023096       1.02806287 
H      -1.72244317      -1.08623517      -0.46022750 
H      -1.51445735      -2.75784348       2.44398749 
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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
Properties=species:S:1:pos:R:3 -1712.54926957=T OC1CC2OCCC12=T Molecule=T pbc="F F F" 8041=T
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
Properties=species:S:1:pos:R:3 OC1CC2OCOC12=T 8042=T -1520.55333489=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1788.70946632=T 8043=T Molecule=T CC12CCC1C2C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8044=T CC12CCC1C2C#N=T Molecule=T pbc="F F F" -1707.01149851=T
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
Properties=species:S:1:pos:R:3 -1577.57449283=T CC12CCN1C2C#N=T Molecule=T 8045=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1594.94081738=T Molecule=T CC12CCO1C2C#C=T 8046=T
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
Properties=species:S:1:pos:R:3 -1512.55070663=T CC12CCO1C2C#N=T Molecule=T pbc="F F F" 8047=T
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
Properties=species:S:1:pos:R:3 8048=T -1652.66729596=T Molecule=T CC12CNC1C2C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CNC1C2C#N=T 8049=T Molecule=T pbc="F F F" -1569.47585562=T
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
Properties=species:S:1:pos:R:3 8050=T Molecule=T -1449.20864581=T pbc="F F F" NC12CNC1C2C#N=T
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
Properties=species:S:1:pos:R:3 -1603.05576983=T 8051=T Molecule=T pbc="F F F" OC12CCC1C2C#C=T
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 
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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
Properties=species:S:1:pos:R:3 8052=T OC12CCC1C2C#N=T Molecule=T pbc="F F F" -1521.05722499=T
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
Properties=species:S:1:pos:R:3 8053=T -1468.62629882=T Molecule=T pbc="F F F" OC12CNC1C2C#C=T
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
Properties=species:S:1:pos:R:3 -1385.01630966=T OC12CNC1C2C#N=T Molecule=T pbc="F F F" 8054=T
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
Properties=species:S:1:pos:R:3 -1761.32244305=T pbc="F F F" Molecule=T CC12CCC1C2C=O 8055=T
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 
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H       0.19717593      -0.83372766      -2.05893692 
H       1.69550279      -1.30935567      -1.16319799 
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H       1.64026553      -1.67628710       1.07379495 
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H      -1.73833608      -0.59154284      -0.97546108 
H      -2.92983639       0.01397783       1.02191845 
17
Properties=species:S:1:pos:R:3 CC12CCC1N2C=O Molecule=T -1645.21750355=T pbc="F F F" 8056=T
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 
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H       0.61376642      -0.87364667       2.08856853 
H      -2.86094378       0.04384787      -0.20983380 
16
Properties=species:S:1:pos:R:3 -1569.99731599=T 8057=T CC12CCO1C2C=O Molecule=T pbc="F F F"
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 
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H      -0.54781027       1.91649890      -0.77051579 
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H      -1.53246532      -0.99083440       2.18189423 
17
Properties=species:S:1:pos:R:3 pbc="F F F" 8058=T Molecule=T CC12CNC1C2C=O -1624.72931938=T
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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
Properties=species:S:1:pos:R:3 -1576.37469472=T 8059=T Molecule=T OC12CCC1C2C=O pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1441.27190604=T OC12CNC1C2C=O Molecule=T pbc="F F F" 8060=T
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
Properties=species:S:1:pos:R:3 -1879.48059354=T CC12CCC1C2CO=T Molecule=T pbc="F F F" 8061=T
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
Properties=species:S:1:pos:R:3 CC12CCO1C2CO=T 8062=T -1688.96118863=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1746.43164335=T CC12CNC1C2CO=T Molecule=T 8063=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1C2CC1CC2=T -2068.75250962=T 8064=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1C2CC1CO2=T 8065=T Molecule=T pbc="F F F" -1876.68566636=T
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
Properties=species:S:1:pos:R:3 8066=T CCC1C2CC1OC2=T -1884.18314950=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8067=T CCC1N2CC1OC2=T Molecule=T -1751.77049391=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1C2CC1CC2=T pbc="F F F" Molecule=T -1879.55275713=T 8068=T
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
Properties=species:S:1:pos:R:3 COC1C2CC1CO2=T -1686.67579915=T Molecule=T pbc="F F F" 8069=T
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
Properties=species:S:1:pos:R:3 -1694.89993825=T 8070=T Molecule=T pbc="F F F" COC1C2CC1OC2=T
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
Properties=species:S:1:pos:R:3 8071=T -1696.42604128=T OCC1C2CC1OC2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1563.06333636=T 8072=T Molecule=T pbc="F F F" OCC1N2CC1OC2=T
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
Properties=species:S:1:pos:R:3 CC12CCC1C=CC2 8073=T Molecule=T pbc="F F F" -1968.79966385=T
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
Properties=species:S:1:pos:R:3 -1674.55796379=T CC12CCC1N=CO2 8074=T pbc="F F F" Molecule=T
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 
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H      -2.19512491      -2.34055556      -0.41917077 
18
Properties=species:S:1:pos:R:3 8075=T Molecule=T -1781.94052167=T pbc="F F F" CC12CCO1C=CC2
C      -0.00428792       1.54001481       0.06091123 
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H      -1.76452366      -0.26826083       1.17405904 
H      -2.08790946      -0.32334344      -0.55336471 
18
Properties=species:S:1:pos:R:3 -1784.54531348=T Molecule=T OC12CCC1C=CC2 pbc="F F F" 8076=T
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C      -0.00115599       0.01618749       0.02517557 
C       0.24014309      -0.67710267       1.40137620 
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C       0.92269499      -0.60001406      -1.04211556 
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H       0.61589171      -0.24200038      -2.03467864 
H       1.95310978      -0.23946000      -0.89191502 
20
Properties=species:S:1:pos:R:3 -1968.66098425=T Molecule=T pbc="F F F" 8077=T CC12CCC1CC=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 
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H      -0.41441196       1.91750708      -0.97735292 
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H      -0.21589029      -3.43749768       0.83837777 
H      -2.29527169      -2.51914208      -0.43180486 
H      -2.19140352      -0.03512654      -0.40779428 
17
Properties=species:S:1:pos:R:3 8078=T -1673.47174490=T Molecule=T CC12CCC1OC=N2 pbc="F F F"
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 
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H       0.06817718      -0.99264927       2.05607178 
H      -2.14600283      -2.47773850      -0.40115142 
18
Properties=species:S:1:pos:R:3 8079=T -1781.95181684=T Molecule=T pbc="F F F" CC12CCCC=C1O2=T
C      -0.06135569       1.53610997       0.01421862 
C       0.06099781       0.03341767      -0.02541526 
C       0.76797945      -0.68405975      -1.20755089 
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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 
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H       0.74657203      -2.50231186       2.22043431 
H       0.88478828      -0.00137735       2.08894880 
18
Properties=species:S:1:pos:R:3 8080=T pbc="F F F" Molecule=T OC12CCC1CC=C2 -1783.47980240=T
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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 
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H       1.58087611      -2.47308536      -1.80696349 
H       1.47246260       0.02644708      -1.68690814 
17
Properties=species:S:1:pos:R:3 -1649.48017537=T OC12CNC1CC=C2 Molecule=T 8081=T pbc="F F F"
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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 
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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 
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H       1.52297449      -2.53376677      -1.74555367 
H       1.48134812      -0.00968071      -1.69113119 
22
Properties=species:S:1:pos:R:3 -2100.76867024=T CC12CCC1CCC2=T Molecule=T pbc="F F F" 8082=T
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 
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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 
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H      -1.96363377      -0.51864549       0.59191505 
H      -1.85821572      -0.06310158      -1.10031507 
20
Properties=species:S:1:pos:R:3 CC12CCC1CCO2=T Molecule=T pbc="F F F" -1911.53252220=T 8083=T
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 
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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 
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H      -1.17122611      -1.92843392      -1.75337367 
H      -2.21357852      -2.31193902      -0.38417941 
20
Properties=species:S:1:pos:R:3 8084=T CC12CCC1COC2=T Molecule=T -1910.28879843=T pbc="F F F"
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 
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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 
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H      -1.94916116      -0.55750311       0.63663258 
H      -1.84615019      -0.14384383      -1.08780520 
20
Properties=species:S:1:pos:R:3 8085=T CC12CCC1OCC2=T pbc="F F F" -1909.67572168=T Molecule=T
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 
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H      -1.37099965      -0.33810354      -1.64134333 
18
Properties=species:S:1:pos:R:3 CC12CCC1OCO2=T 8086=T Molecule=T -1723.25709115=T pbc="F F F"
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 
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H      -1.68622378      -2.09618137       0.52390367 
20
Properties=species:S:1:pos:R:3 CC12CCCCC1O2=T 8087=T Molecule=T pbc="F F F" -1917.92496116=T
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 
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18
Properties=species:S:1:pos:R:3 8088=T Molecule=T pbc="F F F" -1725.90267107=T CC12CCCOC1O2=T
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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 
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C       0.54469724      -0.61499259       1.27324392 
O      -1.19513482      -0.64145500      -0.36401296 
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H       1.77273656      -1.00786373      -1.12005927 
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H      -0.24456295      -0.48897757       2.03058245 
19
Properties=species:S:1:pos:R:3 CC12CNC1CCO2=T -1777.53477769=T Molecule=T 8089=T pbc="F F F"
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C       0.05647184       0.03144669      -0.00459595 
C       1.14527470      -0.68116932      -0.84977583 
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C       0.70720148      -0.72630198       1.17660871 
C       0.03966257      -2.67340934      -0.05458163 
C      -1.18318492      -1.92081464      -0.64304218 
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H      -2.12486343      -2.37383902      -0.31787050 
20
Properties=species:S:1:pos:R:3 OC12CCC1CCC2=T -1916.68311992=T Molecule=T pbc="F F F" 8090=T
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C      -0.69747485      -1.79360756       0.86795723 
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C       0.09671250      -2.77977555      -0.00600170 
C       1.27647297      -2.06270089      -0.70428654 
C       0.98011353      -0.57201930      -0.99898986 
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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
Properties=species:S:1:pos:R:3 OC12CCC1COC2=T -1725.24002107=T Molecule=T pbc="F F F" 8091=T
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
Properties=species:S:1:pos:R:3 OC12CCC1OCC2=T Molecule=T 8092=T pbc="F F F" -1725.05929835=T
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
Properties=species:S:1:pos:R:3 CC12CC=OC1C2O=T 8093=T Molecule=T pbc="F F F" -1599.50469375=T
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
Properties=species:S:1:pos:R:3 8094=T Molecule=T -1486.93702512=T pbc="F F F" CC12NC=OC1C2O=T
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
Properties=species:S:1:pos:R:3 -1473.38784067=T 8095=T CC12OC=NC1C2O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8096=T pbc="F F F" Molecule=T -1422.27593940=T CC12OC=OC1C2O=T
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
Properties=species:S:1:pos:R:3 8097=T Molecule=T CC1C2C=NOC12C=T pbc="F F F" -1661.26919577=T
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
Properties=species:S:1:pos:R:3 -1785.60078441=T Molecule=T pbc="F F F" CC1C2C=OCC12C=T 8098=T
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
Properties=species:S:1:pos:R:3 -1596.71980673=T CC1C2C=OCC12O=T Molecule=T pbc="F F F" 8099=T
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
Properties=species:S:1:pos:R:3 -1673.94049447=T Molecule=T 8100=T pbc="F F F" CC1C2C=ONC12C=T
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
Properties=species:S:1:pos:R:3 8101=T CC1C2C=OOC12C=T -1611.84466746=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1666.95568657=T Molecule=T CC1N2C=OCC12C=T pbc="F F F" 8102=T
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
Properties=species:S:1:pos:R:3 -1654.89809213=T Molecule=T pbc="F F F" 8103=T CN1C2C=OCC12C=T
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
Properties=species:S:1:pos:R:3 8104=T -1410.24532786=T Molecule=T pbc="F F F" OC1C2C=OCC12O=T
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
Properties=species:S:1:pos:R:3 8105=T pbc="F F F" Molecule=T -1713.69886692=T CC12CCOC1C2O=T
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
Properties=species:S:1:pos:R:3 CC1C2CCCC12C=T 8106=T Molecule=T -2081.17719710=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2CCCC12O=T 8107=T -1893.45334688=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2CCOC12C=T -1894.93050417=T Molecule=T 8108=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2COCC12C=T -1896.97618504=T 8109=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1C2COCC12O=T 8110=T Molecule=T -1709.00823364=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1762.39673926=T 8111=T Molecule=T CC1C2NCCC12O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8112=T -1896.60218940=T Molecule=T pbc="F F F" CC1CC2CCOC12=T
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
Properties=species:S:1:pos:R:3 8113=T CC1CC2OCOC12=T -1708.17050850=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OC2CCOC12=T pbc="F F F" Molecule=T -1709.69661153=T 8114=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1768.54758708=T CN1C2COCC12C=T 8115=T
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
Properties=species:S:1:pos:R:3 CN1CC2OCOC12=T -1576.86666215=T pbc="F F F" 8116=T Molecule=T
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
Properties=species:S:1:pos:R:3 OC1C2COCC12O=T Molecule=T 8117=T pbc="F F F" -1525.52320988=T
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
Properties=species:S:1:pos:R:3 CC12CC=OCC1N2=T 8118=T Molecule=T pbc="F F F" -1681.05394181=T
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
Properties=species:S:1:pos:R:3 -1620.22505642=T 8119=T Molecule=T pbc="F F F" CC12CC=OCC1O2=T
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
Properties=species:S:1:pos:R:3 -1681.09912250=T Molecule=T pbc="F F F" CC12CC1CC=NO2=T 8120=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1803.42707340=T Molecule=T CC12CC1CC=OC2=T 8121=T
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
Properties=species:S:1:pos:R:3 CC12CC1CC=ON2=T -1697.11504667=T Molecule=T 8122=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8123=T -1631.03390702=T Molecule=T pbc="F F F" CC12CC1CC=OO2=T
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
Properties=species:S:1:pos:R:3 -1695.93846642=T CC12CC1NC=OC2=T 8124=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8125=T Molecule=T -1582.32034694=T CC12CC1NC=ON2=T
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
Properties=species:S:1:pos:R:3 8126=T -1517.02861420=T CC12CC1NC=OO2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 8127=T -1678.71458651=T Molecule=T pbc="F F F" CC12CC1OC=NC2=T
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
Properties=species:S:1:pos:R:3 -1495.62238368=T CC12CC1OC=NO2=T Molecule=T pbc="F F F" 8128=T
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
Properties=species:S:1:pos:R:3 -1628.56026469=T pbc="F F F" Molecule=T CC12CC1OC=OC2=T 8129=T
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
Properties=species:S:1:pos:R:3 -1515.67382126=T 8130=T Molecule=T CC12CC1OC=ON2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1449.21680343=T CC12CC1OC=OO2=T Molecule=T 8131=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1676.25537690=T 8132=T CC12CN1CC=OC2=T
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
Properties=species:S:1:pos:R:3 -1615.58525140=T Molecule=T pbc="F F F" OC12CC1CC=OC2=T 8133=T
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
Properties=species:S:1:pos:R:3 8134=T pbc="F F F" Molecule=T OC12CC1NC=OC2=T -1507.71700119=T
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
Properties=species:S:1:pos:R:3 8135=T OC12CC1OC=NC2=T -1490.11410556=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 8136=T Molecule=T OC12CC1OC=OC2=T pbc="F F F" -1439.83428185=T
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
Properties=species:S:1:pos:R:3 -1565.33115558=T 8137=T CC12CC1OCN=N2 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1973.00585982=T 8138=T CC1=CC2CCC2C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CC2CNC2C1 Molecule=T 8139=T pbc="F F F" -1848.70564665=T
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
Properties=species:S:1:pos:R:3 8140=T CC1=CC2COC2C1 Molecule=T pbc="F F F" -1788.12525500=T
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
Properties=species:S:1:pos:R:3 8141=T CC1=CC2OCC2C1 Molecule=T pbc="F F F" -1784.84024293=T
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
Properties=species:S:1:pos:R:3 CC1=NC2CCC2O1 8142=T Molecule=T pbc="F F F" -1680.55256175=T
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
Properties=species:S:1:pos:R:3 CC12CC1N=CNO2 8143=T Molecule=T -1566.17954838=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1972.96820925=T CC1=CC2CC2CC1 8144=T pbc="F F F" Molecule=T
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 
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H       0.01008395       1.92229235      -0.98663921 
H      -0.81059272       1.89855850       0.58591566 
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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
Properties=species:S:1:pos:R:3 8145=T CC1=CC2CC2OC1 pbc="F F F" -1785.40123640=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1848.64226819=T CC1=CC2NC2CC1 Molecule=T pbc="F F F" 8146=T
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
Properties=species:S:1:pos:R:3 -1787.95080737=T CC1=CC2OC2CC1 pbc="F F F" 8147=T Molecule=T
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
Properties=species:S:1:pos:R:3 8148=T -1681.46747055=T Molecule=T pbc="F F F" CC1=NC2CC2CO1
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
Properties=species:S:1:pos:R:3 8149=T CC12CCOCC1N2=T Molecule=T pbc="F F F" -1796.65122616=T
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
Properties=species:S:1:pos:R:3 CC12CCOCC1O2=T Molecule=T pbc="F F F" 8150=T -1732.40429668=T
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
Properties=species:S:1:pos:R:3 CC12CC1CCOC2=T -1917.05711556=T Molecule=T pbc="F F F" 8151=T
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
Properties=species:S:1:pos:R:3 8152=T Molecule=T pbc="F F F" -1791.07078445=T CC12CN1CCOC2=T
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
Properties=species:S:1:pos:R:3 CC1CC2CCC2O1=T -1912.82330917=T Molecule=T 8153=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2OCC2O1=T 8154=T Molecule=T pbc="F F F" -1724.85347524=T
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
Properties=species:S:1:pos:R:3 -2100.49695864=T CC1CC2CC2CC1=T 8155=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8156=T -1914.95307631=T Molecule=T pbc="F F F" CC1CC2CC2CO1=T
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
Properties=species:S:1:pos:R:3 8157=T pbc="F F F" Molecule=T -1912.95069360=T CC1CC2CC2OC1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1920.54167564=T Molecule=T CC1CC2OC2CC1=T 8158=T
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
Properties=species:S:1:pos:R:3 -1728.19998324=T CC1OC2CC2CO1=T Molecule=T pbc="F F F" 8159=T
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
Properties=species:S:1:pos:R:3 -1729.39601629=T 8160=T Molecule=T OC1CC2CC2OC1=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 CC12CCC1CC2=O 8161=T Molecule=T pbc="F F F" -1797.46385092=T
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
Properties=species:S:1:pos:R:3 8162=T Molecule=T CC12CCC1NC2=O pbc="F F F" -1683.43534025=T
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
Properties=species:S:1:pos:R:3 8163=T -1672.49534017=T CC12CCC1OC2=N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC12CCC1OC2=O -1621.47191773=T Molecule=T pbc="F F F" 8164=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC12CCCC1=OO2=T Molecule=T -1606.99652930=T 8165=T
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
Properties=species:S:1:pos:R:3 CC12CNC1CC2=O Molecule=T 8166=T pbc="F F F" -1662.81914415=T
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
Properties=species:S:1:pos:R:3 8167=T -1499.16592965=T Molecule=T pbc="F F F" NC12CCC1OC2=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
Properties=species:S:1:pos:R:3 OC12CCC1CC2=O -1613.94180410=T Molecule=T pbc="F F F" 8168=T
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
Properties=species:S:1:pos:R:3 OC12CCC1NC2=O 8169=T -1499.82104954=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8170=T OC12CCC1OC2=N -1488.57294231=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CCC1OC2=O 8171=T Molecule=T pbc="F F F" -1436.52981699=T
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
Properties=species:S:1:pos:R:3 8172=T Molecule=T -1479.22116869=T pbc="F F F" OC12CNC1CC2=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
Properties=species:S:1:pos:R:3 CC1=CC2CC1CC2 8173=T Molecule=T pbc="F F F" -1953.26566694=T
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
Properties=species:S:1:pos:R:3 8174=T -1763.93225493=T Molecule=T pbc="F F F" CC1=CC2CC1CO2
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
Properties=species:S:1:pos:R:3 CC1=CC2CC1OC2 Molecule=T 8175=T pbc="F F F" -1768.05875720=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC12CCC1CC2O=T Molecule=T -1911.01294436=T 8176=T
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
Properties=species:S:1:pos:R:3 CC12CCCC1OO2=T -1723.64175446=T Molecule=T pbc="F F F" 8177=T
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
Properties=species:S:1:pos:R:3 8178=T CC1CC2CC1CC2=T Molecule=T pbc="F F F" -2096.26377976=T
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 
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H      -0.75577121       1.87962718       0.81764195 
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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 
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H       0.76163129      -0.78679212       3.43141481 
H       0.16269777      -2.60529591       0.39418165 
H       1.54164647      -2.65257006       1.54092123 
20
Properties=species:S:1:pos:R:3 8179=T CC1CC2CC1CO2=T pbc="F F F" -1909.59791050=T Molecule=T
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 
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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
Properties=species:S:1:pos:R:3 CC1CC2CC1OC2=T Molecule=T 8180=T pbc="F F F" -1911.72265756=T
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
Properties=species:S:1:pos:R:3 8181=T -1778.25892362=T Molecule=T pbc="F F F" CC1CN2CC1OC2=T
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
Properties=species:S:1:pos:R:3 -1907.45057310=T Molecule=T pbc="F F F" CC1OC2CC1CC2=T 8182=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC1OC2=T -1720.94785631=T Molecule=T pbc="F F F" 8183=T
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
Properties=species:S:1:pos:R:3 OC1CC2CC1OC2=T 8184=T Molecule=T pbc="F F F" -1726.85585796=T
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
Properties=species:S:1:pos:R:3 8185=T -1593.47997534=T Molecule=T pbc="F F F" OC1CN2CC1OC2=T
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
Properties=species:S:1:pos:R:3 -2082.00111704=T CC1CC2CCC12C=T 8186=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8187=T Molecule=T CC1CC2CCC12O=T -1896.32545772=T
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
Properties=species:S:1:pos:R:3 CC1CC2COC12C=T pbc="F F F" Molecule=T 8188=T -1893.38620337=T
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
Properties=species:S:1:pos:R:3 8189=T -1890.21100546=T pbc="F F F" CC1CC2OCC12C=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1702.99041783=T 8190=T Molecule=T CC1CC2OCC12O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1896.70510095=T 8191=T Molecule=T pbc="F F F" CC1OC2CCC12C=T
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
Properties=species:S:1:pos:R:3 8192=T -1711.73162473=T Molecule=T CC1OC2CCC12O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8193=T CC1OC2COC12C=T -1707.06609183=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1704.08291182=T CC1OC2OCC12C=T Molecule=T pbc="F F F" 8194=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1OC2OCC12O=T -1516.96021567=T 8195=T
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
Properties=species:S:1:pos:R:3 8196=T -1970.68407478=T CC12CC1CC=CC2 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC12CC1CN=CO2 pbc="F F F" Molecule=T 8197=T -1677.53926128=T
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
Properties=species:S:1:pos:R:3 CC12CC1OC=CC2 8198=T Molecule=T -1783.23319118=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1OCC=C2 -1783.64546490=T 8199=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1847.20276147=T Molecule=T pbc="F F F" 8200=T CC12CC=CC1CN2
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
Properties=species:S:1:pos:R:3 CC12CC=CC1CO2 Molecule=T -1787.85417091=T pbc="F F F" 8201=T
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
Properties=species:S:1:pos:R:3 8202=T Molecule=T OC12CC1OC=CC2 pbc="F F F" -1595.58966217=T
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
Properties=species:S:1:pos:R:3 -2104.78786839=T CC12CC1CCCC2=T Molecule=T 8203=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1CCOC2=T -1915.28942139=T 8204=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1COCC2=T -1914.53892006=T 8205=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8206=T CC12CC1COCO2=T Molecule=T pbc="F F F" -1726.04637074=T
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
Properties=species:S:1:pos:R:3 CC12CC1OCCC2=T 8207=T -1918.14270694=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1OCCO2=T Molecule=T pbc="F F F" 8208=T -1726.98135985=T
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
Properties=species:S:1:pos:R:3 CC12CC1OCOC2=T Molecule=T pbc="F F F" -1727.42626406=T 8209=T
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
Properties=species:S:1:pos:R:3 -1924.97063747=T 8210=T CC12CCCC1CO2=T pbc="F F F" Molecule=T
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 
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H       1.19659598      -0.93477646       3.15937999 
19
Properties=species:S:1:pos:R:3 8211=T -1791.61107010=T Molecule=T pbc="F F F" CC12COCC1CN2=T
C      -0.10595444       1.51911857       0.01157597 
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C       0.45262607      -0.66540060      -1.29928085 
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H      -1.17642873      -0.29202078       1.57167891 
18
Properties=species:S:1:pos:R:3 CC12COCC1CO2=T -1731.97508020=T 8212=T Molecule=T pbc="F F F"
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C       0.14417764       0.03918809      -0.00096395 
C       0.46608901      -0.66031932      -1.30997902 
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H       0.72500199       0.60890855       2.71965111 
H       1.17160162      -1.04550616       3.15112689 
18
Properties=species:S:1:pos:R:3 OC12CC1OCCC2=T 8213=T Molecule=T pbc="F F F" -1730.96353494=T
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C      -0.05467213      -0.00790222      -0.05223823 
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C       0.24986207      -1.83939638      -1.60216060 
C       0.81051952      -0.44580485      -1.22117182 
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H       0.66316040       0.27365553      -2.03512629 
H       1.88268294      -0.47519984      -0.99602588 
16
Properties=species:S:1:pos:R:3 OC12CC1OCOC2=T pbc="F F F" Molecule=T 8214=T -1538.86155115=T
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C      -0.02833226      -0.05394574       0.01145046 
C      -0.38118903      -0.83764585       1.25782010 
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O      -2.52694540      -0.33316128       0.03175248 
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C       0.91744990      -0.71923942      -0.97308014 
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H       0.88424869      -0.16448812      -1.92454844 
H       1.95933301      -0.79251623      -0.64356118 
19
Properties=species:S:1:pos:R:3 8215=T CC=NOC1CCC1=T Molecule=T -1802.08796820=T pbc="F F F"
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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 
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H       0.61723240      -1.61710683      -3.38358765 
H       1.63080016      -2.89702937      -2.67280092 
17
Properties=species:S:1:pos:R:3 CC=NOC1COC1=T Molecule=T pbc="F F F" -1610.28216888=T 8216=T
C       0.12214156       1.42351020       0.00031786 
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H       0.78789980      -1.83346221      -3.27764982 
H       1.48250666      -3.31968188      -2.55588306 
20
Properties=species:S:1:pos:R:3 -1922.30748729=T CC=OCC1CCC1=T pbc="F F F" 8217=T Molecule=T
C       0.03144631       1.46214204       0.25566328 
C       0.14315297      -0.05321063       0.23869377 
O       1.19441175      -0.61663181       0.44364969 
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C      -0.87171503      -2.95103060       1.50699986 
C      -1.77275671      -4.12258928       1.03168476 
C      -2.25084854      -3.22513603      -0.14244734 
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H      -1.18004069      -4.97043441       0.67641540 
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H      -2.37481824      -3.68442976      -1.12674974 
18
Properties=species:S:1:pos:R:3 -1734.37342140=T 8218=T Molecule=T pbc="F F F" CC=OCC1CCO1=T
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 
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H       1.82377707      -4.33940836      -1.35924826 
H       2.11437100      -3.10920699      -2.61744734 
18
Properties=species:S:1:pos:R:3 8219=T -1731.79561250=T Molecule=T CC=OCC1COC1=T pbc="F F F"
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C      -0.22807428       0.00082621       0.01858564 
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C       0.07497997      -0.78097045      -1.25535619 
C       0.10486526      -2.28452491      -1.03622646 
C      -1.23540116      -2.99080987      -0.73927447 
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19
Properties=species:S:1:pos:R:3 8220=T -1793.37876428=T CC=OCN1CCC1=T Molecule=T pbc="F F F"
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 
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C      -0.30965912      -2.87625991      -0.69095345 
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C      -2.38905156      -2.76411199      -0.37492640 
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H      -2.90049021      -2.67031155      -1.34665865 
19
Properties=species:S:1:pos:R:3 8221=T Molecule=T pbc="F F F" -1817.41237694=T CC=ONC1CCC1=T
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C       0.18553610      -0.04322332      -0.03413776 
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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 
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H      -1.83268672       0.10214273       0.30358938 
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H      -2.32209004      -4.44856399       0.56196422 
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H      -2.16834928      -3.03508032      -1.52950960 
17
Properties=species:S:1:pos:R:3 -1625.60406758=T 8222=T Molecule=T CC=ONC1COC1=T pbc="F F F"
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C       0.01517958      -0.00456599       0.12606921 
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C      -0.19827097      -2.06249155      -1.21794837 
C      -1.36662545      -2.69738455      -2.01026520 
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C       0.68654817      -2.73884646      -2.29246212 
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H       1.47316368      -3.41496025      -1.94039071 
18
Properties=species:S:1:pos:R:3 CC=OOC1CCC1=T 8223=T Molecule=T pbc="F F F" -1753.19117535=T
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H       1.65454517      -2.96734889      -2.53732262 
16
Properties=species:S:1:pos:R:3 8224=T pbc="F F F" Molecule=T CC=OOC1COC1=T -1560.74406136=T
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19
Properties=species:S:1:pos:R:3 NC=OCC1CCC1=T Molecule=T 8225=T pbc="F F F" -1816.92856714=T
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C       0.18463655      -0.09129676       0.07855713 
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C      -1.12486340      -0.84204622      -0.16843315 
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17
Properties=species:S:1:pos:R:3 -1631.69028192=T pbc="F F F" Molecule=T NC=OCC1CCO1=T 8226=T
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C      -0.12416711       0.11279728       0.34292128 
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H      -1.45140528      -4.29135688      -1.93849331 
H      -2.71374209      -3.03154160      -1.97154145 
17
Properties=species:S:1:pos:R:3 -1626.56603960=T Molecule=T NC=OCC1COC1=T pbc="F F F" 8227=T
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
Properties=species:S:1:pos:R:3 8228=T -1691.08217064=T Molecule=T NC=OCN1CCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8229=T -1706.17126333=T Molecule=T NC=ONC1CCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=ONC1COC1=T 8230=T Molecule=T pbc="F F F" -1514.54995180=T
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
Properties=species:S:1:pos:R:3 8231=T -1643.68951799=T Molecule=T NC=OOC1CCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8232=T Molecule=T -1451.39488880=T pbc="F F F" NC=OOC1COC1=T
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
Properties=species:S:1:pos:R:3 -1799.13804618=T Molecule=T 8236=T pbc="F F F" CCCN=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
Properties=species:S:1:pos:R:3 CCCCC1CCC1=T 8237=T Molecule=T pbc="F F F" -2221.85101485=T
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
Properties=species:S:1:pos:R:3 -2035.01195298=T CCCCC1CCO1=T 8238=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC1COC1=T 8239=T Molecule=T -2031.19104782=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC1CCC1=T 8240=T Molecule=T pbc="F F F" -2035.72605875=T
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
Properties=species:S:1:pos:R:3 CCCOC1COC1=T 8241=T Molecule=T -1843.74267426=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8242=T CCOCC1CCC1=T -2036.68175568=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC1CCO1=T 8243=T Molecule=T -1849.67201123=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1846.52254121=T CCOCC1COC1=T Molecule=T pbc="F F F" 8244=T
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
Properties=species:S:1:pos:R:3 -1521.56739019=T N=C1CCCC#CO1 Molecule=T pbc="F F F" 8245=T
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
Properties=species:S:1:pos:R:3 8246=T Molecule=T -1438.48074393=T pbc="F F F" N=C1CCCC#NO1
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
Properties=species:S:1:pos:R:3 -1640.61095654=T pbc="F F F" Molecule=T 8247=T O=C1CCCC#CC1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8248=T Molecule=T O=C1CCCC#CN1 -1536.42806943=T
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
Properties=species:S:1:pos:R:3 8249=T Molecule=T pbc="F F F" O=C1CCCC#CO1 -1472.50305232=T
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
Properties=species:S:1:pos:R:3 O=C1CCCC#NC1 pbc="F F F" Molecule=T 8250=T -1558.19888295=T
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
Properties=species:S:1:pos:R:3 8251=T pbc="F F F" Molecule=T -1453.61250726=T O=C1CCCC#NN1
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
Properties=species:S:1:pos:R:3 -1388.95455908=T Molecule=T pbc="F F F" O=C1CCCC#NO1 8252=T
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
Properties=species:S:1:pos:R:3 -1508.45118727=T pbc="F F F" Molecule=T O=C1CNCC#CC1 8253=T
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
Properties=species:S:1:pos:R:3 8254=T Molecule=T pbc="F F F" O=C1CNCC#NC1 -1425.11102718=T
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
Properties=species:S:1:pos:R:3 8255=T -1496.26934595=T Molecule=T pbc="F F F" N=C1CCCC=OO1
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
Properties=species:S:1:pos:R:3 8256=T Molecule=T pbc="F F F" -1491.46701598=T N=COC1CC=OC1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8257=T Molecule=T -1614.46326447=T O=CCC1CC=OC1
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
Properties=species:S:1:pos:R:3 -1509.98042784=T pbc="F F F" Molecule=T 8258=T O=CCC1CC=ON1
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
Properties=species:S:1:pos:R:3 8259=T pbc="F F F" Molecule=T O=CCC1CC=OO1 -1447.21881328=T
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
Properties=species:S:1:pos:R:3 8260=T -1484.19041618=T Molecule=T pbc="F F F" O=CCN1CC=OC1
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
Properties=species:S:1:pos:R:3 -1510.90349427=T pbc="F F F" Molecule=T 8261=T O=CNC1CC=OC1
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1441.53734255=T Molecule=T O=COC1CC=OC1 8262=T
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
Properties=species:S:1:pos:R:3 -1526.74183327=T CC#CC1CC=NO1=T Molecule=T pbc="F F F" 8263=T
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
Properties=species:S:1:pos:R:3 8264=T -1647.50477556=T CC#CC1CC=OC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1541.16827596=T 8265=T Molecule=T CC#CC1CC=ON1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8266=T -1477.84566794=T Molecule=T pbc="F F F" CC#CC1CC=OO1=T
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 
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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
Properties=species:S:1:pos:R:3 -1948.47337713=T 8267=T Molecule=T CC#CC1CCCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8268=T Molecule=T -1760.94028978=T pbc="F F F" CC#CC1CCCO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1762.13569532=T Molecule=T 8269=T CC#CC1CCOC1=T
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
Properties=species:S:1:pos:R:3 -1941.46158632=T Molecule=T pbc="F F F" CC1CCCC#CC1=T 8270=T
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
Properties=species:S:1:pos:R:3 -1756.04508842=T CC1CCCC#CO1=T Molecule=T pbc="F F F" 8271=T
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
Properties=species:S:1:pos:R:3 -1860.08051079=T CC1CCCC#NC1=T Molecule=T 8272=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8273=T Molecule=T pbc="F F F" -1674.04968112=T CC1CCCC#NO1=T
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
Properties=species:S:1:pos:R:3 Molecule=T -1729.15191510=T 8274=T pbc="F F F" CC1CNCC#NC1=T
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
Properties=species:S:1:pos:R:3 8275=T -1754.76747914=T Molecule=T OC1CCCC#CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1673.20756341=T 8276=T Molecule=T pbc="F F F" OC1CCCC#NC1=T
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
Properties=species:S:1:pos:R:3 8277=T Molecule=T -1624.40866205=T pbc="F F F" OC1CNCC#CC1=T
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
Properties=species:S:1:pos:R:3 -1541.74872222=T OC1CNCC#NC1=T Molecule=T pbc="F F F" 8278=T
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
Properties=species:S:1:pos:R:3 -1812.40234134=T pbc="F F F" Molecule=T CC1CCC1NC=O 8279=T
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
Properties=species:S:1:pos:R:3 -1743.48925145=T pbc="F F F" Molecule=T CC1CCC1OC=O 8280=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=OC1=T Molecule=T pbc="F F F" -1916.20935027=T 8281=T
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
Properties=species:S:1:pos:R:3 -1731.19947850=T CC1CCCC=OO1=T 8282=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 8283=T -1787.59940207=T CC1CNCC=OC1=T
C      -0.06912776       1.61384325      -0.08776829 
C      -0.07747535       0.09011944      -0.07607518 
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H       0.61660663       0.06579322       2.09368991 
H       0.05085575      -1.50782744       1.46325761 
18
Properties=species:S:1:pos:R:3 pbc="F F F" 8284=T Molecule=T -1683.69575668=T CN1CCC1NC=O
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H      -0.79784334      -1.25821605       3.40019572 
H      -0.82439009      -3.35057290       4.21197607 
18
Properties=species:S:1:pos:R:3 CN1CCC1OC=N 8285=T Molecule=T -1663.70958009=T pbc="F F F"
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C      -1.22391890      -0.65405277       0.58233852 
C      -0.34534551      -1.63405491       1.38316547 
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H      -0.02275006      -3.83675411       2.43287320 
H      -0.62805522      -4.46354892       4.52265439 
17
Properties=species:S:1:pos:R:3 8286=T CN1CCC1OC=O Molecule=T pbc="F F F" -1614.06667849=T
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C      -1.19180804      -0.68884007       0.62558186 
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H       0.81791064       0.05564187       2.20047310 
H      -0.34036036      -3.98245630       2.18709544 
17
Properties=species:S:1:pos:R:3 OC1CCC1NC=O 8287=T Molecule=T pbc="F F F" -1624.49525835=T
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C       0.12204596       0.02081131       0.01036296 
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H      -1.78422101      -2.66461459       1.74745930 
H      -3.42834015      -2.62059033       3.27744838 
17
Properties=species:S:1:pos:R:3 OC1CCC1OC=N -1605.67311183=T Molecule=T pbc="F F F" 8288=T
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C      -1.65856071      -0.00931375       0.40875682 
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H      -1.82695019       0.38681166       2.64333751 
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H      -3.53979355      -1.04022182       2.75684252 
H      -4.21610745      -3.15898859       3.16498365 
16
Properties=species:S:1:pos:R:3 -1555.94424143=T OC1CCC1OC=O Molecule=T pbc="F F F" 8289=T
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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 
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H      -2.31922962      -0.51746484      -0.44282734 
H      -3.17556816      -1.16941407       3.35413773 
18
Properties=species:S:1:pos:R:3 -1729.07033887=T 8290=T Molecule=T OC1CCCC=OC1=T pbc="F F F"
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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 
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H      -2.08146073      -1.45629168       2.62689633 
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H      -2.12670201      -0.13667384       0.41556953 
H      -1.66481793      -1.12017521      -0.99708768 
17
Properties=species:S:1:pos:R:3 8291=T OC1CNCC=OC1=T -1600.28092296=T Molecule=T pbc="F F F"
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C       0.13100978       0.13345765      -0.00189347 
C       0.22512738      -0.60699699       1.35970800 
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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 
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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
Properties=species:S:1:pos:R:3 CCN=C1CCCO1 8292=T Molecule=T pbc="F F F" -1804.17067212=T
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C       0.02161607       0.02204790       0.14046671 
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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 
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H      -1.09160768       1.72522039       0.90153550 
H       0.72998389       0.00119865       0.97902961 
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H       5.45155239      -0.69347023       0.02765010 
H       5.71997133      -1.07317995      -1.68369791 
19
Properties=species:S:1:pos:R:3 -1806.59599622=T 8293=T Molecule=T CCCC1CC=NO1=T pbc="F F F"
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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 
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O       2.04939110      -2.17324992      -0.56114154 
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H       1.76217227      -1.70187646      -3.39915182 
H       4.35572950      -3.14222562      -0.87147275 
20
Properties=species:S:1:pos:R:3 CCCC1CC=OC1=T -1923.99988033=T Molecule=T 8294=T pbc="F F F"
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C      -0.04230738       0.04877007       0.09591486 
C      -1.42739741      -0.58095733      -0.09154321 
C      -1.40532440      -2.10405812      -0.14057639 
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C      -2.31310544      -3.74212920       0.92922903 
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H      -0.49815702       1.99736940      -0.77087930 
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H      -3.04909343      -3.34467670      -1.15332767 
19
Properties=species:S:1:pos:R:3 8295=T -1819.71910175=T Molecule=T pbc="F F F" CCCC1CC=ON1=T
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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 
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H       0.79918253      -0.26992547       0.82076767 
H      -0.86632299      -0.39341598       0.27732589 
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H       1.84891708      -1.90921822      -3.29893906 
H       1.88294424      -2.67029856       0.45931241 
18
Properties=species:S:1:pos:R:3 -1757.88620120=T CCCC1CC=OO1=T Molecule=T pbc="F F F" 8296=T
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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 
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H       2.06352376      -1.76192761       3.21355434 
19
Properties=species:S:1:pos:R:3 -1794.22088198=T Molecule=T pbc="F F F" 8297=T CCCN1CC=OC1=T
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C      -0.02164940       0.06448832       0.01094371 
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C      -2.12781604      -3.63042509      -1.10614890 
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H      -3.54795094      -2.07971702      -0.49390828 
18
Properties=species:S:1:pos:R:3 8298=T Molecule=T CCOC1CC=OC1=T pbc="F F F" -1734.71353153=T
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C       0.18189289      -0.03551463      -0.09220861 
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H       1.12073759      -1.19552104       3.52906937 
H       0.24418601      -2.74526657       3.42876524 
17
Properties=species:S:1:pos:R:3 8299=T COCC1CC=NO1=T Molecule=T pbc="F F F" -1610.66683218=T
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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 
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H       1.46938921      -2.26006111      -3.13257157 
H       4.17214586      -2.76715503      -0.37567723 
18
Properties=species:S:1:pos:R:3 -1730.37430355=T COCC1CC=OC1=T Molecule=T pbc="F F F" 8300=T
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
Properties=species:S:1:pos:R:3 -1626.01759632=T Molecule=T pbc="F F F" 8301=T COCC1CC=ON1=T
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
Properties=species:S:1:pos:R:3 COCC1CC=OO1=T -1561.83969289=T Molecule=T 8302=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8303=T -1616.96451722=T Molecule=T pbc="F F F" OCCC1CC=NO1=T
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
Properties=species:S:1:pos:R:3 -1734.45813517=T OCCC1CC=OC1=T 8304=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8305=T Molecule=T pbc="F F F" -1629.86924945=T OCCC1CC=ON1=T
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
Properties=species:S:1:pos:R:3 OCCC1CC=OO1=T 8306=T Molecule=T pbc="F F F" -1568.19008872=T
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
Properties=species:S:1:pos:R:3 8307=T OCCN1CC=OC1=T Molecule=T -1605.52250956=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCOC1=T -2034.87766595=T Molecule=T pbc="F F F" 8308=T
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
Properties=species:S:1:pos:R:3 CC1CCCCOO1=T Molecule=T pbc="F F F" 8309=T -1850.90381232=T
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
Properties=species:S:1:pos:R:3 CCCC1CCCC1=T 8310=T -2224.26755381=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -2040.37402139=T CCCC1CCCO1=T Molecule=T 8311=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2038.12816500=T CCCC1CCOC1=T pbc="F F F" 8312=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCOC1CCCC1=T Molecule=T -2035.98145511=T pbc="F F F" 8313=T
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
Properties=species:S:1:pos:R:3 8314=T CCOC1CCOC1=T Molecule=T pbc="F F F" -1848.63787563=T
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
Properties=species:S:1:pos:R:3 8315=T CCOC1CNCC1=T Molecule=T pbc="F F F" -1904.89974711=T
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
Properties=species:S:1:pos:R:3 -2030.59303130=T 8316=T COCC1CCCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COCC1CCCO1=T 8317=T Molecule=T -1845.23049921=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1CCOC1=T 8318=T -1844.03697620=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCC1CCOC1=T -1848.28019523=T Molecule=T 8319=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCN1CCOC1=T -1720.66986961=T Molecule=T 8320=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8321=T N=C1CC2CCC2O1 Molecule=T pbc="F F F" -1668.90535849=T
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
Properties=species:S:1:pos:R:3 -1475.97129715=T N=C1CC2COC2O1 Molecule=T pbc="F F F" 8322=T
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
Properties=species:S:1:pos:R:3 -1783.83936533=T pbc="F F F" Molecule=T O=C1CC2CCC2C1 8323=T
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
Properties=species:S:1:pos:R:3 8324=T Molecule=T pbc="F F F" O=C1CC2CCC2N1 -1681.46496052=T
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
Properties=species:S:1:pos:R:3 8325=T -1619.98723033=T Molecule=T pbc="F F F" O=C1CC2CCC2O1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8326=T Molecule=T -1598.07020710=T O=C1CC2CCO2C1
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
Properties=species:S:1:pos:R:3 8327=T Molecule=T pbc="F F F" O=C1CC2COC2C1 -1592.76461454=T
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
Properties=species:S:1:pos:R:3 -1489.33097375=T pbc="F F F" Molecule=T 8328=T O=C1CC2COC2N1
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
Properties=species:S:1:pos:R:3 8329=T pbc="F F F" Molecule=T O=C1CC2COC2O1 -1426.68105587=T
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
Properties=species:S:1:pos:R:3 CC1CC2CCC2C1=T 8330=T Molecule=T -2084.47601438=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1903.34352362=T CC1CC2CCC2O1=T 8331=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8332=T -1900.18715100=T CC1CC2CCO2C1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 8333=T CC1CC2COC2C1=T -1894.15490247=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CC2COC2O1=T -1711.62369311=T Molecule=T pbc="F F F" 8334=T
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
Properties=species:S:1:pos:R:3 -1769.29620587=T Molecule=T CN1CC2CCO2C1=T pbc="F F F" 8335=T
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
Properties=species:S:1:pos:R:3 8336=T -1898.17849319=T OC1CC2CCC2C1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1713.32173373=T OC1CC2CCO2C1=T Molecule=T 8337=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2COC2C1=T 8338=T -1707.60763250=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1785.45708474=T 8339=T Molecule=T pbc="F F F" C#CCC12CCC1C2=T
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
Properties=species:S:1:pos:R:3 C#CCC12CCC1O2=T 8340=T Molecule=T pbc="F F F" -1591.93128197=T
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
Properties=species:S:1:pos:R:3 8341=T -1649.93386472=T Molecule=T pbc="F F F" C#CCC12CNC1C2=T
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
Properties=species:S:1:pos:R:3 8342=T Molecule=T -1703.87708871=T pbc="F F F" N#CCC12CCC1C2=T
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
Properties=species:S:1:pos:R:3 8343=T N#CCC12CCC1N2=T Molecule=T -1574.17527403=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CCC12CCC1O2=T Molecule=T -1508.91491677=T pbc="F F F" 8344=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" N#CCC12CNC1C2=T Molecule=T -1567.83617338=T 8345=T
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
Properties=species:S:1:pos:R:3 -1638.40777079=T Molecule=T 8346=T pbc="F F F" N=COC12CCC1C2
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
Properties=species:S:1:pos:R:3 8347=T -1504.05862098=T Molecule=T pbc="F F F" N=COC12CNC1C2
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
Properties=species:S:1:pos:R:3 -1759.98773041=T 8348=T Molecule=T pbc="F F F" O=CCC12CCC1C2
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
Properties=species:S:1:pos:R:3 8349=T Molecule=T pbc="F F F" O=CCC12CCC1O2 -1566.79513517=T
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
Properties=species:S:1:pos:R:3 8350=T -1624.19028875=T Molecule=T pbc="F F F" O=CCC12CNC1C2
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 
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H       2.21084491       1.20518500      -0.34054626 
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H       1.99261549       2.37929102      -3.33317228 
H       0.19576180       2.49128902      -3.18756739 
17
Properties=species:S:1:pos:R:3 8351=T Molecule=T pbc="F F F" O=CNC12CCC1C2 -1656.90737745=T
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C      -0.00567032       1.20012413       0.00806688 
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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 
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H       4.13171775       2.34115315       0.88513474 
H       3.22246395       0.55544532       2.03463705 
H       2.47495162      -0.82069694       1.12195892 
16
Properties=species:S:1:pos:R:3 pbc="F F F" 8352=T Molecule=T -1521.74560288=T O=CNC12CNC1C2
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C      -0.02100920       1.26035714      -0.19036596 
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C       2.41778946       1.08624095       0.22301909 
C       2.78949222      -0.06404340      -0.72292628 
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 8353=T Molecule=T O=COC12CCC1C2 -1588.13484968=T
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C       0.01007948       1.22315079       0.00759366 
O       1.13530716       1.96829047       0.00238426 
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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
Properties=species:S:1:pos:R:3 8354=T -1453.72796900=T Molecule=T pbc="F F F" O=COC12CNC1C2
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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 
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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
Properties=species:S:1:pos:R:3 -1793.13152554=T pbc="F F F" Molecule=T 8355=T CC#CC12CCC1C2=T
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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 
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H      -0.52556558       1.82025268       0.90105481 
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H       0.18412013      -3.59577343      -2.07718024 
H       1.75677162      -3.57866452      -1.18380952 
16
Properties=species:S:1:pos:R:3 pbc="F F F" CC#CC12CCC1O2=T Molecule=T -1597.44709020=T 8356=T
C       0.00320344       1.40234622      -0.03732174 
C      -0.00235685      -0.05123521      -0.00805583 
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C       0.81264146      -3.65614911       0.94697105 
C       0.05865717      -4.47574488      -0.12275337 
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O       0.44901150      -3.46984360      -1.13631731 
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H      -1.92792702      -3.60379890      -0.67652218 
17
Properties=species:S:1:pos:R:3 -1657.46397835=T CC#CC12CNC1C2=T Molecule=T pbc="F F F" 8357=T
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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
Properties=species:S:1:pos:R:3 8358=T CCCC12CCC1C2=T Molecule=T pbc="F F F" -2068.65273561=T
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 
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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 
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H      -1.27042715      -3.04535891      -2.06185478 
H       0.30265714      -3.06380620      -1.17238056 
20
Properties=species:S:1:pos:R:3 8359=T CCCC12CCC1O2=T Molecule=T pbc="F F F" -1876.26021494=T
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 
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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
Properties=species:S:1:pos:R:3 8360=T Molecule=T -1933.23932975=T pbc="F F F" CCCC12CNC1C2=T
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
Properties=species:S:1:pos:R:3 8361=T CCOC12CCC1C2=T -1881.57710267=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC12CNC1C2=T 8362=T Molecule=T -1747.60445855=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1874.17625600=T 8363=T Molecule=T COCC12CCC1C2=T pbc="F F F"
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 
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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 
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H       0.52890325      -5.06485226      -0.83774459 
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H       2.28357617      -3.16035827      -2.13222656 
H       2.30157099      -3.01183713       0.17400510 
H       0.74290259      -2.90419823       1.08547842 
18
Properties=species:S:1:pos:R:3 COCC12CCC1O2=T pbc="F F F" Molecule=T 8364=T -1679.85477122=T
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 
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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
Properties=species:S:1:pos:R:3 8365=T -1738.43780023=T Molecule=T pbc="F F F" COCC12CNC1C2=T
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 
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H      -0.55146100       1.77873731      -0.87435562 
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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
Properties=species:S:1:pos:R:3 OCCC12CCC1C2=T -1879.18189903=T Molecule=T pbc="F F F" 8366=T
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 
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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
Properties=species:S:1:pos:R:3 OCCC12CCC1O2=T pbc="F F F" Molecule=T -1686.93182301=T 8367=T
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
Properties=species:S:1:pos:R:3 -1743.68440690=T Molecule=T pbc="F F F" OCCC12CNC1C2=T 8368=T
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
Properties=species:S:1:pos:R:3 8369=T Molecule=T -1663.54831016=T pbc="F F F" CC1CC11CC=NO1=T
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
Properties=species:S:1:pos:R:3 CC1CC11CC=OC1=T -1783.20181571=T Molecule=T pbc="F F F" 8370=T
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
Properties=species:S:1:pos:R:3 CC1CC11CC=ON1=T Molecule=T pbc="F F F" -1676.63000006=T 8371=T
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
Properties=species:S:1:pos:R:3 8372=T CC1CC11CC=OO1=T Molecule=T pbc="F F F" -1614.58186376=T
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
Properties=species:S:1:pos:R:3 CC1NC11CC=OC1=T Molecule=T 8373=T pbc="F F F" -1660.77409079=T
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
Properties=species:S:1:pos:R:3 CC1OC11CC=OC1=T 8374=T -1599.42813759=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1654.05911197=T 8375=T Molecule=T pbc="F F F" CN1CC11CC=OC1=T
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
Properties=species:S:1:pos:R:3 8376=T OC1CC11CC=NO1=T Molecule=T pbc="F F F" -1474.29835691=T
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
Properties=species:S:1:pos:R:3 8377=T -1595.04874901=T OC1CC11CC=OC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1487.66054354=T OC1CC11CC=ON1=T Molecule=T pbc="F F F" 8378=T
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
Properties=species:S:1:pos:R:3 OC1CC11CC=OO1=T Molecule=T -1425.35387334=T pbc="F F F" 8379=T
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
Properties=species:S:1:pos:R:3 -2083.73429819=T CC1CC11CCCC1=T Molecule=T pbc="F F F" 8380=T
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
Properties=species:S:1:pos:R:3 -1898.63720261=T CC1CC11CCCO1=T Molecule=T pbc="F F F" 8381=T
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
Properties=species:S:1:pos:R:3 CC1CC11CCOC1=T -1897.38720375=T Molecule=T 8382=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8383=T -1893.60708670=T Molecule=T pbc="F F F" CC1CC2CC2OC1=T
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
Properties=species:S:1:pos:R:3 CC1CC2CC2OO1=T 8384=T Molecule=T pbc="F F F" -1709.86478406=T
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
Properties=species:S:1:pos:R:3 CC1NC11CCOC1=T 8385=T Molecule=T -1775.11510118=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1832.34333724=T 8386=T CC1NC11CNCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8387=T -1901.35808366=T CC1OC11CCCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC11CCOC1=T -1714.10674807=T Molecule=T pbc="F F F" 8388=T
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
Properties=species:S:1:pos:R:3 CC1OC11CNCC1=T Molecule=T pbc="F F F" 8389=T -1770.50102405=T
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
Properties=species:S:1:pos:R:3 8390=T -1769.00441397=T Molecule=T CN1CC11CCOC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC11CCOC1=T Molecule=T 8391=T pbc="F F F" -1707.35286366=T
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
Properties=species:S:1:pos:R:3 CC=OC12CCC1C2=T Molecule=T pbc="F F F" 8392=T -1766.71212188=T
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
Properties=species:S:1:pos:R:3 -1572.39753971=T CC=OC12CCC1O2=T Molecule=T pbc="F F F" 8393=T
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
Properties=species:S:1:pos:R:3 8394=T -1629.97843609=T Molecule=T CC=OC12CNC1C2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8395=T Molecule=T pbc="F F F" -1661.57793042=T NC=OC12CCC1C2=T
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
Properties=species:S:1:pos:R:3 -1468.97017401=T 8396=T Molecule=T NC=OC12CCC1O2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=OC12CNC1C2=T 8397=T Molecule=T pbc="F F F" -1525.02622238=T
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
Properties=species:S:1:pos:R:3 8398=T -1448.41484633=T Molecule=T pbc="F F F" O-C=OC12CCC1NH2+2=T
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
Properties=species:S:1:pos:R:3 CCCC12CCC1C2=T Molecule=T 8399=T pbc="F F F" -2069.08069707=T
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
Properties=species:S:1:pos:R:3 8400=T CCCC12CCC1O2=T Molecule=T -1876.77916527=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8401=T Molecule=T CCCC12CNC1C2=T pbc="F F F" -1933.70556928=T
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 
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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 
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H      -2.46084897      -0.85386971       2.05505556 
H      -3.02606286       0.63302806       1.20056099 
20
Properties=species:S:1:pos:R:3 CCOC12CCC1C2=T 8402=T Molecule=T -1882.69595206=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1691.04640260=T CCOC12CCC1O2=T 8403=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC12CNC1C2=T 8404=T Molecule=T pbc="F F F" -1746.73975050=T
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
Properties=species:S:1:pos:R:3 -2083.61444388=T CC1CCC11CCC1=T Molecule=T 8405=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1895.83976539=T Molecule=T pbc="F F F" 8406=T CC1CCC11CCO1=T
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
Properties=species:S:1:pos:R:3 CC1CCC11COC1=T -1892.71853330=T Molecule=T pbc="F F F" 8407=T
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
Properties=species:S:1:pos:R:3 8408=T CC1CNC11COC1=T Molecule=T pbc="F F F" -1771.81251884=T
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
Properties=species:S:1:pos:R:3 8409=T CC1COC11CCC1=T Molecule=T pbc="F F F" -1904.17936624=T
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
Properties=species:S:1:pos:R:3 CC1COC11COC1=T 8410=T Molecule=T -1711.88850210=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC11CCC1=T 8411=T Molecule=T pbc="F F F" -1897.45560228=T
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
Properties=species:S:1:pos:R:3 CC1OCC11CCO1=T 8412=T Molecule=T pbc="F F F" -1706.51513852=T
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
Properties=species:S:1:pos:R:3 8413=T CC1OCC11COC1=T Molecule=T pbc="F F F" -1706.24468194=T
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
Properties=species:S:1:pos:R:3 -1894.66004759=T Molecule=T pbc="F F F" CC1CCC2COC12=T 8414=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1707.28132758=T Molecule=T CC1COC2COC12=T 8415=T
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
Properties=species:S:1:pos:R:3 -1709.86039150=T CC1OCC2COC12=T Molecule=T 8416=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8417=T CC1C2CCCCC12=T Molecule=T pbc="F F F" -2079.10265080=T
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
Properties=species:S:1:pos:R:3 -1897.24977917=T 8418=T Molecule=T pbc="F F F" CC1C2CCCOC12=T
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
Properties=species:S:1:pos:R:3 -1952.71471363=T 8419=T CC1C2N1CC2CC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1770.70182708=T Molecule=T pbc="F F F" 8420=T CC1C2N1CC2CO=T
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
Properties=species:S:1:pos:R:3 -1892.57420612=T Molecule=T pbc="F F F" CC1C2OCCCC12=T 8421=T
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
Properties=species:S:1:pos:R:3 8422=T CN1C2CCCCC12=T Molecule=T pbc="F F F" -1949.74345629=T
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
Properties=species:S:1:pos:R:3 CN1C2CCCOC12=T Molecule=T -1767.47140834=T pbc="F F F" 8423=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8424=T Molecule=T -2098.32828591=T CC1CCC2CC2C1=T
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
Properties=species:S:1:pos:R:3 -1912.83083929=T 8425=T Molecule=T CC1CCC2CC2O1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8426=T pbc="F F F" Molecule=T CC1CCC2CN2C1=T -1971.13337156=T
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
Properties=species:S:1:pos:R:3 -1916.12400898=T 8427=T CC1CCC2OC2C1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1727.33841274=T Molecule=T CC1COC2CC2O1=T 8428=T
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
Properties=species:S:1:pos:R:3 -1914.52636987=T CC1OCC2CC2C1=T Molecule=T pbc="F F F" 8429=T
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
Properties=species:S:1:pos:R:3 8430=T CC1OCC2CN2C1=T Molecule=T pbc="F F F" -1786.88027621=T
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
Properties=species:S:1:pos:R:3 8431=T CC1OCC2NC2C1=T Molecule=T pbc="F F F" -1793.20180661=T
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
Properties=species:S:1:pos:R:3 -1732.03218357=T 8432=T Molecule=T pbc="F F F" CC1OCC2OC2C1=T
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 
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H       0.52495165      -0.27786845       2.08769422 
H      -0.57561908      -1.54034513       1.51769624 
20
Properties=species:S:1:pos:R:3 CC1CCC2CC12O=T 8433=T -1896.99940289=T Molecule=T pbc="F F F"
C      -0.10310397       1.57564868       0.02726555 
C       0.00520098       0.05130360       0.00744448 
C      -1.35520433      -0.58856069      -0.27572052 
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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 
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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 
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H       2.07835238      -2.31880812       0.35013515 
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H       2.53938035       0.68587758       1.04059970 
H      -0.07506803      -0.56618799       2.98699649 
18
Properties=species:S:1:pos:R:3 CC1COC2CC12O=T Molecule=T 8434=T pbc="F F F" -1708.06069434=T
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
Properties=species:S:1:pos:R:3 CC1OCC2CC12O=T 8435=T Molecule=T pbc="F F F" -1714.49894149=T
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
Properties=species:S:1:pos:R:3 CC12CC1CC2CC=T -2083.59185354=T Molecule=T pbc="F F F" 8436=T
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
Properties=species:S:1:pos:R:3 CC12CC1CC2CO=T -1899.69141852=T Molecule=T pbc="F F F" 8437=T
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 
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H       0.23535605      -2.01089623      -2.89007082 
H       2.09214618      -0.53567232      -2.40355463 
20
Properties=species:S:1:pos:R:3 CC12CC1OC2CC=T 8438=T Molecule=T pbc="F F F" -1895.87239589=T
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
Properties=species:S:1:pos:R:3 8439=T -1958.25938730=T Molecule=T CC12CN1CC2CC=T pbc="F F F"
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 
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H       2.25784852      -0.78223953      -2.53422574 
H       1.41339558       0.77041492      -2.47581807 
H       2.46353983       0.28036464      -1.13495000 
19
Properties=species:S:1:pos:R:3 CC12CN1CC2CO=T 8440=T -1773.65927921=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1960.00511864=T Molecule=T 8441=T pbc="F F F" CC12NC1CC2CC=T
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
Properties=species:S:1:pos:R:3 CC12NC1CC2CO=T Molecule=T pbc="F F F" 8442=T -1775.83171699=T
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
Properties=species:S:1:pos:R:3 CC12OC1CC2CC=T -1899.68200587=T Molecule=T pbc="F F F" 8443=T
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 
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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
Properties=species:S:1:pos:R:3 8444=T CC12OC1CC2CO=T -1714.92376540=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8445=T -1674.21659864=T CC12CCC1C=NO2=T Molecule=T pbc="F F F"
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 
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H       1.70113751      -0.49984242       1.46408488 
H       0.07158602      -0.93062745       2.10329449 
H      -2.55595950      -2.72113792      -0.36051608 
18
Properties=species:S:1:pos:R:3 8446=T Molecule=T pbc="F F F" CC12CCC1C=OC2=T -1796.77233548=T
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 
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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
Properties=species:S:1:pos:R:3 -1683.95240805=T 8447=T Molecule=T CC12CCC1C=ON2=T pbc="F F F"
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 
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H      -0.41784395       1.89280486      -0.96335116 
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H       0.01495518      -0.95533419       2.07353069 
H      -2.09121425      -0.35832545       0.09424280 
16
Properties=species:S:1:pos:R:3 8448=T CC12CCC1C=OO2=T Molecule=T pbc="F F F" -1623.31930561=T
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 
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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
Properties=species:S:1:pos:R:3 -1606.34454696=T CC12CCO1C=OC2=T Molecule=T 8449=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CCC1C=OC2=T Molecule=T -1610.77601883=T pbc="F F F" 8450=T
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
Properties=species:S:1:pos:R:3 CC1=CC2CCC1C2 -1953.60201202=T Molecule=T pbc="F F F" 8451=T
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
Properties=species:S:1:pos:R:3 -1764.15188325=T CC1=CC2CCC1O2 Molecule=T 8452=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC2OCC1C2 -1767.86109172=T pbc="F F F" 8453=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC12CCC1COC2=T -1910.77637329=T 8454=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCO1COC2=T -1725.77905171=T 8455=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8456=T CC1CC2CCC1C2=T pbc="F F F" -2096.68295608=T Molecule=T
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
Properties=species:S:1:pos:R:3 8457=T CC1CC2CCC1O2=T -1910.85543948=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1911.12338602=T CC1CC2OCC1C2=T Molecule=T pbc="F F F" 8458=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1779.26419379=T 8459=T CC1CC2OCN1C2=T
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
Properties=species:S:1:pos:R:3 CC1OC2CCC1C2=T 8460=T Molecule=T -1909.96249350=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2OCC1C2=T 8461=T Molecule=T pbc="F F F" -1725.14463963=T
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
Properties=species:S:1:pos:R:3 8462=T -1661.77936096=T Molecule=T pbc="F F F" CC12CC=OC1CN2=T
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
Properties=species:S:1:pos:R:3 8463=T pbc="F F F" Molecule=T CC12CC=OC1CO2=T -1600.70260933=T
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
Properties=species:S:1:pos:R:3 -1663.12536877=T Molecule=T pbc="F F F" 8464=T CC12CC1CC=NO2=T
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
Properties=species:S:1:pos:R:3 CC12CC1CC=OC2=T -1788.87387380=T Molecule=T pbc="F F F" 8465=T
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
Properties=species:S:1:pos:R:3 CC12CC1CC=ON2=T -1676.01566829=T pbc="F F F" 8466=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1613.47932962=T pbc="F F F" Molecule=T 8467=T CC12CC1CC=OO2=T
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
Properties=species:S:1:pos:R:3 CC12CC1NC=NO2=T 8468=T -1541.48140319=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1491.65275878=T 8469=T Molecule=T CC12CC1NC=OO2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1OC=NN2=T -1533.17631537=T Molecule=T 8470=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8471=T CC12CC1OC=NO2=T Molecule=T pbc="F F F" -1472.97870449=T
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
Properties=species:S:1:pos:R:3 -1599.59631013=T Molecule=T pbc="F F F" CC12CC1OC=OC2=T 8472=T
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
Properties=species:S:1:pos:R:3 -1486.04470666=T pbc="F F F" Molecule=T CC12CC1OC=ON2=T 8473=T
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
Properties=species:S:1:pos:R:3 8474=T CC12CC1OC=OO2=T Molecule=T pbc="F F F" -1423.00196785=T
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
Properties=species:S:1:pos:R:3 8475=T CC12CC1OCC2=O -1599.27063272=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1409.25386290=T OC12CC1OC=OC2=T 8476=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8477=T Molecule=T -1776.21387026=T pbc="F F F" CC12CCOC1CN2=T
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
Properties=species:S:1:pos:R:3 CC12CCOC1CO2=T -1716.39715764=T Molecule=T 8478=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1CCOC2=T 8479=T Molecule=T -1899.93551970=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8480=T CC12CC1OCOC2=T -1713.45037317=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8481=T CC12CC1OCC2O=T Molecule=T pbc="F F F" -1712.66159377=T
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
Properties=species:S:1:pos:R:3 8482=T -2086.21421561=T Molecule=T CC1CC2CCC12C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8483=T Molecule=T pbc="F F F" CC1CC2CCC12O=T -1899.12226743=T
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
Properties=species:S:1:pos:R:3 8484=T Molecule=T pbc="F F F" CC1CC2COC12C=T -1904.21450677=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1898.67548068=T Molecule=T 8485=T CC1CC2OCC12C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CC2OCC12O=T Molecule=T -1709.47447317=T 8486=T
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
Properties=species:S:1:pos:R:3 -1898.56378400=T Molecule=T pbc="F F F" CC1OC2CCC12C=T 8487=T
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
Properties=species:S:1:pos:R:3 8488=T -1710.27831280=T CC1OC2CCC12O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8489=T CN1CC2OCC12C=T Molecule=T -1768.45785322=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1523.69276476=T 8490=T Molecule=T pbc="F F F" OC1CC2OCC12O=T
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
Properties=species:S:1:pos:R:3 CC12CCO1C2CC=T 8491=T -1878.20423928=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8492=T -1882.02451692=T CC1CC2CC1OC2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 8493=T CC1CN2CC1OC2=T Molecule=T pbc="F F F" -1749.77752384=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC1CC2=T Molecule=T -1886.05752028=T pbc="F F F" 8494=T
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
Properties=species:S:1:pos:R:3 CC12CCO1C2CO=T Molecule=T pbc="F F F" 8495=T -1696.33881746=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC1OC2=T Molecule=T 8496=T pbc="F F F" -1701.77555950=T
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
Properties=species:S:1:pos:R:3 CC12CCC1C2CC=T 8497=T -2066.52924357=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1927.59990215=T 8498=T Molecule=T pbc="F F F" CC12CC3CC1CC23=T
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
Properties=species:S:1:pos:R:3 8499=T CC12CC3CC1CN23=T Molecule=T pbc="F F F" -1799.80257871=T
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18
Properties=species:S:1:pos:R:3 8500=T CC12CC3CC1OC23=T -1734.62442518=T pbc="F F F" Molecule=T
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18
Properties=species:S:1:pos:R:3 8501=T -1742.22544738=T CC12CC3OC1CC23=T Molecule=T pbc="F F F"
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C      -1.15165961      -1.03593715       0.26557802 
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H      -2.11901910      -1.05547223      -0.23981691 
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Properties=species:S:1:pos:R:3 -1614.01522271=T 8502=T Molecule=T CC12CC3OC1NC23=T pbc="F F F"
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C       0.07396390      -1.94561098      -0.12526885 
O       0.00058601      -3.32379315      -0.14244930 
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16
Properties=species:S:1:pos:R:3 pbc="F F F" 8503=T Molecule=T -1547.31033865=T CC12CC3OC1OC23=T
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C       0.52098715      -0.98879272       1.06290542 
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H      -2.14432944      -1.05518676       0.00245544 
18
Properties=species:S:1:pos:R:3 pbc="F F F" CC12NC3CC1NC23=T Molecule=T 8504=T -1672.98668008=T
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C       0.15749782      -3.40768268      -0.28094041 
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C      -1.16741069      -1.03284089       0.31246806 
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H      -1.01341206      -1.90298140       2.20425647 
H      -2.19258482      -1.03565009      -0.06779102 
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Properties=species:S:1:pos:R:3 8505=T -1607.00029436=T Molecule=T pbc="F F F" CC12NC3CC1OC23=T
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18
Properties=species:S:1:pos:R:3 -1738.73147466=T CC12OC3CC1CC23=T Molecule=T pbc="F F F" 8506=T
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C       0.51996285      -1.01898504       1.13684087 
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17
Properties=species:S:1:pos:R:3 pbc="F F F" -1609.14010165=T Molecule=T CC12OC3CC1NC23=T 8507=T
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16
Properties=species:S:1:pos:R:3 8508=T pbc="F F F" Molecule=T -1542.63853065=T CC12OC3CC1OC23=T
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16
Properties=species:S:1:pos:R:3 8509=T -1554.96846421=T Molecule=T pbc="F F F" OC12CC3OC1CC23=T
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H       1.29915597      -1.02584104      -1.74544036 
15
Properties=species:S:1:pos:R:3 OC12CC3OC1NC23=T -1427.36817874=T Molecule=T pbc="F F F" 8510=T
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H       1.28006645      -1.09346504      -1.74333697 
14
Properties=species:S:1:pos:R:3 -1358.18274974=T OC12CC3OC1OC23=T Molecule=T pbc="F F F" 8511=T
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20
Properties=species:S:1:pos:R:3 8512=T pbc="F F F" Molecule=T CC12CC3CCC1C23=T -1942.07968315=T
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19
Properties=species:S:1:pos:R:3 CC12CC3CCC1N23=T Molecule=T -1826.54263971=T pbc="F F F" 8513=T
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19
Properties=species:S:1:pos:R:3 8514=T CC12CC3CCN1C23=T Molecule=T pbc="F F F" -1817.48830558=T
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C       0.87403919      -0.85456291      -0.97507580 
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18
Properties=species:S:1:pos:R:3 CC12CC3COC1C23=T 8515=T Molecule=T pbc="F F F" -1750.96665428=T
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C       0.02964947       0.00213505      -0.03292702 
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16
Properties=species:S:1:pos:R:3 8516=T pbc="F F F" Molecule=T CC12CC3OCO1C23=T -1562.08630411=T
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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 
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H      -0.22313306      -3.66108872      -1.37199257 
H      -0.53533572      -2.56063852       1.44184049 
H      -2.43750344      -0.74140556       0.03123504 
18
Properties=species:S:1:pos:R:3 8517=T CC12CC3OCC1C23=T -1755.67611285=T Molecule=T pbc="F F F"
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 
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H      -0.26101058       1.85324483      -1.01333611 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1630.65363628=T 8518=T CC12CC3OCN1C23=T
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 
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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
Properties=species:S:1:pos:R:3 CC12CC3C1C3OC2=T -1753.74087365=T Molecule=T pbc="F F F" 8519=T
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
Properties=species:S:1:pos:R:3 CC12OC3CCC1C23=T 8520=T Molecule=T pbc="F F F" -1753.66180745=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8521=T Molecule=T -1567.02292111=T OC12CC3OCC1C23=T
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
Properties=species:S:1:pos:R:3 8522=T CC1CC2C3CC2C13=T Molecule=T pbc="F F F" -1921.17608772=T
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
Properties=species:S:1:pos:R:3 8523=T CC1CC2C3CC2N13=T Molecule=T pbc="F F F" -1792.82969349=T
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
Properties=species:S:1:pos:R:3 CC1CC2C3CN2C13=T Molecule=T pbc="F F F" -1791.39834439=T 8524=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CC2C3OC2C13=T 8525=T -1726.76486908=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1737.85484393=T Molecule=T 8526=T CC1OC2C3CC2C13=T
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
Properties=species:S:1:pos:R:3 -1609.29823403=T 8527=T CC1OC2C3CN2C13=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1542.90773221=T 8528=T Molecule=T CC1OC2C3OC2C13=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8529=T Molecule=T -1737.98662092=T CC12CC3C1COC23=T
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
Properties=species:S:1:pos:R:3 8530=T CC12CN3C1COC23=T Molecule=T pbc="F F F" -1607.48975174=T
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 
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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
Properties=species:S:1:pos:R:3 8531=T CC12OC3C1COC23=T -1546.87672960=T pbc="F F F" Molecule=T
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 
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H       1.50450322      -0.97505975       1.57703396 
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H      -2.13816980      -0.08320218       2.79189320 
H      -2.15108393      -1.02231290      -0.30185811 
20
Properties=species:S:1:pos:R:3 -1924.43411688=T 8532=T Molecule=T pbc="F F F" CC1C2C3CC2CC13=T
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 
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H       2.72135617       0.60427817       0.69986320 
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H       2.86482789      -2.13043385       1.64209094 
H       0.23350971      -3.71648517       0.94911746 
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H       0.66957082      -3.70432591      -0.76519280 
H       0.48191199      -0.63756010       2.22347883 
19
Properties=species:S:1:pos:R:3 -1796.70456446=T 8533=T Molecule=T pbc="F F F" CC1C2C3CC2CN13=T
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 
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H       0.34313501      -3.71437358      -0.77468425 
18
Properties=species:S:1:pos:R:3 8534=T CC1C2C3CC2OC13=T Molecule=T pbc="F F F" -1739.43114772=T
C      -0.16741201       1.58559683      -0.01675140 
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C       1.19905056      -0.58944840      -0.68360659 
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H       0.48105890      -0.66446414       2.21392581 
18
Properties=species:S:1:pos:R:3 -1732.72181647=T CC1C2C3OC2CC13=T Molecule=T 8535=T pbc="F F F"
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C      -0.04604833       0.11147179      -0.00167729 
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C       1.06729173      -1.82509699       0.25498476 
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C       0.68387466      -0.60397360       1.16054823 
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H       0.89426276      -3.72242900      -0.71833030 
H       0.45029721      -0.63327228       2.22598523 
19
Properties=species:S:1:pos:R:3 -1794.63754827=T Molecule=T pbc="F F F" 8536=T CC1C2N3CC2CC13=T
C      -0.10068285       1.59711058      -0.01877672 
C      -0.04412371       0.07740154      -0.01252821 
C       1.17352383      -0.63003341      -0.62955089 
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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 
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H       0.69614145      -3.76189645      -0.74775006 
H       0.49103282      -0.60453325       2.21596656 
17
Properties=species:S:1:pos:R:3 CC1C2N3CC2OC13=T Molecule=T pbc="F F F" -1611.08851855=T 8537=T
C      -0.11897181       1.57898850      -0.01395921 
C      -0.04044328       0.06076927      -0.02068490 
C       1.18571893      -0.62802433      -0.64428547 
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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 
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H       0.63116879      -3.56090629      -0.57456002 
H       0.49490858      -0.63405376       2.20912357 
19
Properties=species:S:1:pos:R:3 8538=T -1789.19829619=T Molecule=T pbc="F F F" CN1C2C3CC2CC13=T
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 
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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
Properties=species:S:1:pos:R:3 8539=T Molecule=T pbc="F F F" CN1C2C3NC2CC13=T -1661.64381892=T
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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 
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H      -1.56479801       1.52781247      -1.01556103 
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H      -2.31989813      -0.71828167       0.92706786 
H       0.01036086      -2.61185698       0.75647899 
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H      -0.61069334       2.05420142       2.59301485 
H      -1.32490572       0.96319978       3.78864183 
H       1.65825947      -0.12979472       0.80613432 
17
Properties=species:S:1:pos:R:3 -1597.02728637=T CN1C2C3OC2CC13=T Molecule=T 8540=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8541=T pbc="F F F" Molecule=T OC1C2C3CC2OC13=T -1553.47436416=T
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
Properties=species:S:1:pos:R:3 -1425.78559986=T OC1C2N3CC2OC13=T Molecule=T pbc="F F F" 8542=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1945.13188920=T Molecule=T CC12CC3CCC1C23=T 8543=T
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
Properties=species:S:1:pos:R:3 8544=T -1823.24570496=T Molecule=T pbc="F F F" CC12CC3CCC1N23=T
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
Properties=species:S:1:pos:R:3 8545=T -1760.29834760=T CC12CC3CCO1C23=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 CC12CC3CNC1C23=T 8546=T Molecule=T pbc="F F F" -1814.89292642=T
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 
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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 
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H       1.43590721      -1.11258614       1.29173121 
H       0.29328439      -0.08379490       2.18683189 
H      -2.35703099      -0.53336382       0.19862984 
18
Properties=species:S:1:pos:R:3 8547=T -1757.83411791=T Molecule=T CC12CC3OCC1C23=T pbc="F F F"
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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 
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C       0.37439587      -0.74748243       1.28941375 
C      -1.36571744      -0.80264085      -0.04381459 
H       1.12004292       1.87156440       0.05083113 
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H       0.13071944      -0.16029617       2.18243583 
H      -2.38198675      -0.41733346      -0.06790645 
17
Properties=species:S:1:pos:R:3 -1628.64309594=T Molecule=T 8548=T pbc="F F F" CC12CN3CCO1C23=T
C       0.04215818       1.55592364       0.12132527 
C      -0.07995713       0.06748568      -0.04156863 
C       0.31980904      -0.65789384      -1.34514115 
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H      -2.39958637      -0.51199765      -0.08904170 
18
Properties=species:S:1:pos:R:3 8549=T OC12CC3CCC1C23=T Molecule=T pbc="F F F" -1759.86787610=T
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C       0.02186696       0.01064458       0.00175669 
C       0.48481240      -0.71814823      -1.28610039 
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C      -0.75884041      -1.74174939       1.05898181 
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C      -1.32987959      -0.78056981      -0.04809271 
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H       0.18537646      -0.10104763       2.16048014 
H      -2.31924706      -0.33199732      -0.07469620 
17
Properties=species:S:1:pos:R:3 8550=T Molecule=T -1629.03591687=T pbc="F F F" OC12CC3CNC1C23=T
O      -0.05322138       1.43140764      -0.01511899 
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H      -2.32713715      -0.46615266       0.20388005 
16
Properties=species:S:1:pos:R:3 -1572.19736419=T 8551=T Molecule=T pbc="F F F" OC12CC3OCC1C23=T
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C       0.40120964      -0.75261993       1.29877132 
C      -1.33911132      -0.75875561      -0.04468442 
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H      -2.33409069      -0.32438145      -0.06931633 
20
Properties=species:S:1:pos:R:3 8552=T pbc="F F F" Molecule=T -1940.86105976=T CC12CC3CC1CC23=T
C      -0.07673302       1.47610155       0.02651030 
C       0.02897101      -0.02016175      -0.01609561 
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C       0.69970335      -0.86457420       1.09541415 
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C      -0.76465217      -1.06293343       0.74949010 
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H      -1.66388224      -0.99203721       1.34598224 
19
Properties=species:S:1:pos:R:3 8553=T Molecule=T -1825.06046235=T pbc="F F F" CC12CC3CC1CN23=T
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 
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H      -0.21755610       1.83310886       1.04719923 
H      -0.89438003      -0.61925920      -1.84256535 
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H       0.75654621       0.61445814       2.66017264 
H       1.23936955      -1.01688149       3.13478190 
18
Properties=species:S:1:pos:R:3 -1753.95924694=T CC12CC3CC1OC23=T Molecule=T pbc="F F F" 8554=T
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 
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C      -1.09213780      -1.06423820      -0.01451814 
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H       1.49093594      -2.34466363       1.30211070 
H      -1.21151468      -0.79796596       2.89942991 
H      -2.15024019      -0.97835822      -0.21678547 
18
Properties=species:S:1:pos:R:3 CC12CC3OC1CC23=T -1750.11324141=T Molecule=T pbc="F F F" 8555=T
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 
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C      -0.29336612      -0.87822743       1.20774342 
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C      -1.09345324      -1.05611631      -0.04395672 
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H      -1.22313670       0.49773866       2.55617853 
H      -1.18780822      -1.18076683       3.12693797 
H      -2.15018588      -1.02458618      -0.27441162 
19
Properties=species:S:1:pos:R:3 8556=T CC12CN3CC1CC23=T Molecule=T pbc="F F F" -1808.06374087=T
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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 
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H      -0.87441732       1.84624064      -0.56990533 
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H       1.33987572      -1.10538775       3.12065321 
H      -1.66136593      -1.09361593       1.24091697 
17
Properties=species:S:1:pos:R:3 -1620.67498071=T CC12CN3CC1OC23=T Molecule=T 8557=T pbc="F F F"
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C       0.05495457      -0.02311553       0.01356339 
C       0.88385914      -0.90221977      -0.90535113 
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C      -0.23235685      -0.91983481       1.23825273 
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H       1.51545638      -2.37593810       1.13399993 
H      -1.20846158      -0.86926559       2.88631011 
H      -2.08236775      -1.08582552      -0.29404012 
16
Properties=species:S:1:pos:R:3 -1562.03422083=T 8558=T Molecule=T pbc="F F F" CC12OC3CC1OC23=T
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C       0.00515705      -0.06436834       0.01606449 
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O      -0.75826048      -0.40898656       2.45229872 
C      -1.09904224      -1.07967115      -0.01235476 
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H      -0.03773508       0.06332723       2.88505478 
H      -2.15707681      -1.04615716      -0.23226000 
16
Properties=species:S:1:pos:R:3 -1565.49493555=T 8559=T Molecule=T pbc="F F F" OC12CC3CC1OC23=T
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C       0.04798334      -0.06046358       0.01430964 
C       0.90839822      -0.88255140      -0.93240161 
C       0.02288013      -2.07402858      -0.45309567 
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C      -0.27960567      -0.92437433       1.24882982 
O      -0.58452959      -0.33071415       2.45239470 
C      -1.10081430      -1.04180213      -0.02635411 
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H      -0.67558006       0.61676299       2.27938751 
H      -2.14759849      -0.93456971      -0.26913816 
15
Properties=species:S:1:pos:R:3 -1431.92515250=T Molecule=T OC12CN3CC1OC23=T pbc="F F F" 8560=T
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C       0.90404076      -0.89647621      -0.91285079 
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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 
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H      -0.66652753       0.55179336       2.33025998 
H      -2.08159832      -1.02397853      -0.35594647 
17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1676.11355976=T 8561=T N=C1CC2CCC2O1
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C      -0.00792370       0.03605200      -0.02088950 
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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 
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H       0.30827832      -3.84022137       0.26394961 
H       0.21027651      -2.64268451      -1.06286287 
16
Properties=species:S:1:pos:R:3 -1541.74809471=T Molecule=T 8562=T pbc="F F F" N=C1CN2CCC2O1
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C       0.00201087       0.03643909      -0.01968840 
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C       0.07609973      -2.72839800       0.00347345 
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15
Properties=species:S:1:pos:R:3 8563=T Molecule=T pbc="F F F" -1491.18714676=T N=C1OC2CCC2O1
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C      -0.00793463       0.04636423      -0.01486642 
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16
Properties=species:S:1:pos:R:3 -1613.68954530=T 8564=T Molecule=T pbc="F F F" O=C1CC2CCC1O2
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C       1.27868516       1.98175870       0.17730635 
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H       1.69491640       2.21300744      -0.81060398 
18
Properties=species:S:1:pos:R:3 pbc="F F F" 8565=T Molecule=T -1800.17594684=T O=C1CC2CCC2C1
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C       1.00942651       3.26784896      -0.94799732 
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C       1.27908868       1.93177139      -0.25130109 
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17
Properties=species:S:1:pos:R:3 8566=T pbc="F F F" Molecule=T -1692.60827367=T O=C1CC2CCC2N1
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C       1.03789307       3.38539626      -0.05555097 
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16
Properties=species:S:1:pos:R:3 8567=T -1625.71513676=T Molecule=T pbc="F F F" O=C1CC2CCC2O1
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H       0.10397080       3.90912373       1.04045837 
16
Properties=species:S:1:pos:R:3 -1557.87069550=T Molecule=T pbc="F F F" O=C1CN2CCC2N1 8568=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CN2CCC2O1 8569=T -1491.04470211=T
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
Properties=species:S:1:pos:R:3 8570=T -1578.01437696=T Molecule=T pbc="F F F" O=C1NC2CCC2N1
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1511.90813693=T Molecule=T 8571=T O=C1NC2CCC2O1
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
Properties=species:S:1:pos:R:3 -1444.79662673=T pbc="F F F" Molecule=T O=C1OC2CCC2O1 8572=T
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
Properties=species:S:1:pos:R:3 CC1=CC2CCC1O2 -1780.66040236=T Molecule=T pbc="F F F" 8573=T
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
Properties=species:S:1:pos:R:3 8574=T -1969.50372947=T CC1=CC2CCC2C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 8575=T -1675.84122065=T CC1=NC2CCC2O1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1910.70797475=T CC1CC2CCC1O2=T 8576=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2CCC2C1=T 8577=T Molecule=T -2098.46006290=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8578=T -1910.16580657=T CC1CC2CCC2O1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 8579=T -1775.98043674=T CC1CN2CCC2O1=T
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
Properties=species:S:1:pos:R:3 CC1OC2CCC2O1=T 8580=T -1723.97119693=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8581=T CN1CC2CCC1O2=T -1784.05962115=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1726.98763494=T 8582=T Molecule=T OC1CC2CCC1O2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2CCC2C1=T 8583=T Molecule=T pbc="F F F" -1911.47290880=T
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
Properties=species:S:1:pos:R:3 -1461.37542690=T Molecule=T 8584=T pbc="F F F" N=C1OC23CCC2C13
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
Properties=species:S:1:pos:R:3 8585=T Molecule=T -1321.48599600=T pbc="F F F" N=C1OC23CNC2C13
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
Properties=species:S:1:pos:R:3 -1593.67324825=T Molecule=T pbc="F F F" O=C1CC23CCC2C13 8586=T
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
Properties=species:S:1:pos:R:3 O=C1CC23CCO2C13 pbc="F F F" Molecule=T -1404.34234628=T 8587=T
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
Properties=species:S:1:pos:R:3 8588=T Molecule=T pbc="F F F" O=C1CC23CNC2C13 -1453.23098150=T
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
Properties=species:S:1:pos:R:3 8589=T -1479.22744379=T Molecule=T pbc="F F F" O=C1NC23CCC2C13
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1338.82282761=T Molecule=T O=C1NC23CNC2C13 8590=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1OC23CCC2C13 -1411.46583378=T 8591=T
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
Properties=species:S:1:pos:R:3 8592=T -1271.16161911=T pbc="F F F" O=C1OC23CNC2C13 Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CC23CCC2C13=T Molecule=T 8593=T -1890.18402255=T
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
Properties=species:S:1:pos:R:3 8594=T CC1CC23CCC2N13=T Molecule=T -1764.76747004=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8595=T Molecule=T pbc="F F F" CC1CC23CCO2C13=T -1705.29714264=T
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
Properties=species:S:1:pos:R:3 8596=T pbc="F F F" Molecule=T CC1CC23CNC2C13=T -1751.05325059=T
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
Properties=species:S:1:pos:R:3 8597=T -1698.09709899=T pbc="F F F" CC1OC23CCC2C13=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OC23CNC2C13=T Molecule=T pbc="F F F" 8598=T -1559.52481046=T
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
Properties=species:S:1:pos:R:3 -1763.78792776=T CN1CC23CCC2C13=T Molecule=T pbc="F F F" 8599=T
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
Properties=species:S:1:pos:R:3 -1571.02015642=T 8600=T Molecule=T pbc="F F F" CN1CC23CCO2C13=T
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
Properties=species:S:1:pos:R:3 -1705.05053142=T 8601=T Molecule=T pbc="F F F" OC1CC23CCC2C13=T
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
Properties=species:S:1:pos:R:3 8602=T OC1CC23CCO2C13=T Molecule=T pbc="F F F" -1522.36871978=T
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
Properties=species:S:1:pos:R:3 8603=T -1565.05003133=T Molecule=T pbc="F F F" OC1CC23CNC2C13=T
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 
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H      -2.74942418       0.68350540       2.41342370 
H      -1.73978654       1.47291425       1.14151399 
H      -1.31340058      -1.56394088      -0.59881080 
14
Properties=species:S:1:pos:R:3 -1504.78904201=T pbc="F F F" Molecule=T CCC#CC#CC#C=T 8604=T
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C       0.00224994      -0.02435924       0.00195053 
C       0.71654293      -0.50846360       1.19873821 
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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 
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H      -0.52947416       1.88766836       0.90900532 
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H      -3.52592696      -1.25682792       0.02898334 
H       1.76124246      -1.16832724      -3.09079711 
13
Properties=species:S:1:pos:R:3 -1421.03660820=T CCC#CC#CC#N=T Molecule=T pbc="F F F" 8605=T
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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 
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H       1.84109422      -1.21236749       3.03116188 
H      -3.52209481      -1.26842762       0.00228680 
12
Properties=species:S:1:pos:R:3 CCC#CC#NC#N=T 8606=T -1335.08600872=T Molecule=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 -1246.76342344=T Molecule=T 8607=T pbc="F F F" CCC#NC#NC#N=T
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
Properties=species:S:1:pos:R:3 8608=T NCC#CC#CC#C=T Molecule=T -1379.50928656=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1295.12557822=T 8609=T Molecule=T pbc="F F F" NCC#CC#CC#N=T
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
Properties=species:S:1:pos:R:3 NCC#CC#NC#N=T -1208.93589763=T Molecule=T 8610=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 NCC#NC#NC#N=T 8611=T Molecule=T pbc="F F F" -1119.72977903=T
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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
Properties=species:S:1:pos:R:3 OCC#CC#CC#C=T -1314.10522962=T Molecule=T pbc="F F F" 8612=T
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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
Properties=species:S:1:pos:R:3 -1228.87563852=T Molecule=T pbc="F F F" 8613=T OCC#CC#CC#N=T
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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
Properties=species:S:1:pos:R:3 OCC#CC#NC#N=T 8614=T -1141.53134051=T pbc="F F F" Molecule=T
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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
Properties=species:S:1:pos:R:3 8615=T CCC=OC#CC#C=T Molecule=T -1485.15678076=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1400.63627536=T CCC=OC#CC#N=T 8616=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1313.86112844=T 8617=T Molecule=T pbc="F F F" CCC=OC#NC#N=T
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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
Properties=species:S:1:pos:R:3 -1294.01739650=T OCC=OC#CC#C=T Molecule=T 8618=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 8619=T -1211.59842031=T Molecule=T OCC=OC#CC#N=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 8620=T -1123.42580980=T Molecule=T OCC=OC#NC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1462.04560702=T Molecule=T 8621=T CCC=OC=OC#C=T
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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
Properties=species:S:1:pos:R:3 -1376.80660327=T CCC=OC=OC#N=T Molecule=T pbc="F F F" 8622=T
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
Properties=species:S:1:pos:R:3 -1275.76126352=T Molecule=T OCC=OC=OC#C=T pbc="F F F" 8623=T
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
Properties=species:S:1:pos:R:3 8624=T Molecule=T pbc="F F F" -1187.03707218=T OCC=OC=OC#N=T
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 
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H       0.67954944      -1.46013190      -1.39272514 
H       0.43642956      -1.62112830       1.46705709 
14
Properties=species:S:1:pos:R:3 -1436.63335605=T 8625=T CCC=OC=OC=O Molecule=T pbc="F F F"
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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 
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H       1.93935815      -0.74884160       0.92763735 
H      -1.66299705      -0.24767659       1.44353216 
H      -0.34762400      -0.76984038      -1.94474061 
12
Properties=species:S:1:pos:R:3 -1252.84901028=T 8626=T Molecule=T pbc="F F F" OCC=OC=OC=O
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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 
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H       0.57669971      -1.57627243       1.19228018 
H      -2.23573677       0.40058347      -0.10159065 
15
Properties=species:S:1:pos:R:3 8627=T Molecule=T pbc="F F F" -1504.26758164=T CCCNC#NC#N=T
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C      -0.01561935       0.02221173      -0.00675856 
C       0.70999611      -0.52635144       1.27223040 
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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
Properties=species:S:1:pos:R:3 8628=T CCCOC#CC#C=T -1603.51887182=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOC#CC#N=T -1524.74258810=T Molecule=T 8629=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1439.50734942=T CCCOC#NC#N=T Molecule=T pbc="F F F" 8630=T
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
Properties=species:S:1:pos:R:3 CCCCC#CC#C=T -1794.62688061=T Molecule=T pbc="F F F" 8631=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCCC#CC#N=T 8632=T -1711.38963207=T
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
Properties=species:S:1:pos:R:3 -1626.89359954=T 8633=T Molecule=T pbc="F F F" CCCCC#NC#N=T
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
Properties=species:S:1:pos:R:3 CCCNC#CC#N=T -1585.97935465=T 8634=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8635=T CCCNC#NC#N=T Molecule=T pbc="F F F" -1503.09853150=T
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
Properties=species:S:1:pos:R:3 8636=T -1607.12391372=T CCCOC#CC#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 8637=T CCCOC#CC#N=T Molecule=T pbc="F F F" -1521.90875534=T
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
Properties=species:S:1:pos:R:3 CCCOC#NC#N=T -1435.72032977=T Molecule=T pbc="F F F" 8638=T
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
Properties=species:S:1:pos:R:3 CNCCC#CC#N=T -1580.59344088=T Molecule=T pbc="F F F" 8639=T
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
Properties=species:S:1:pos:R:3 CNCCC#NC#N=T Molecule=T pbc="F F F" 8640=T -1495.34063193=T
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
Properties=species:S:1:pos:R:3 COCCC#CC#C=T Molecule=T pbc="F F F" -1600.57836245=T 8641=T
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
Properties=species:S:1:pos:R:3 COCCC#CC#N=T 8642=T Molecule=T pbc="F F F" -1514.15022827=T
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
Properties=species:S:1:pos:R:3 -1428.18833362=T Molecule=T 8643=T pbc="F F F" COCCC#NC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8644=T Molecule=T NCCOC#CC#N=T -1399.99998076=T
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
Properties=species:S:1:pos:R:3 -1314.97997782=T 8645=T Molecule=T pbc="F F F" NCCOC#NC#N=T
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
Properties=species:S:1:pos:R:3 8646=T NCCNC#CC#N=T Molecule=T -1464.73699513=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8647=T NCCNC#NC#N=T Molecule=T pbc="F F F" -1378.86985441=T
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 
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H      -0.68815124       1.82401392      -0.66378500 
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H       2.68903277      -0.09730084       2.03875676 
H       2.73777811      -0.28722836       0.41447437 
14
Properties=species:S:1:pos:R:3 NCCOC#CC#N=T Molecule=T pbc="F F F" 8648=T -1402.26340741=T
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
Properties=species:S:1:pos:R:3 NCCOC#NC#N=T -1311.02164809=T Molecule=T pbc="F F F" 8649=T
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
Properties=species:S:1:pos:R:3 OCCOC#CC#C=T 8650=T Molecule=T pbc="F F F" -1415.73164315=T
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
Properties=species:S:1:pos:R:3 8651=T -1336.08814134=T Molecule=T OCCOC#CC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8652=T Molecule=T -1249.20882785=T OCCOC#NC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8653=T Molecule=T CCCOC=OC#C=T -1581.44810878=T
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
Properties=species:S:1:pos:R:3 -1500.71901559=T CCCOC=OC#N=T Molecule=T 8654=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8655=T CCCCC=OC#C=T Molecule=T pbc="F F F" -1770.99110895=T
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
Properties=species:S:1:pos:R:3 -1687.45391089=T CCCCC=OC#N=T Molecule=T pbc="F F F" 8656=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCOC=OC#C=T Molecule=T -1584.50282487=T 8657=T
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
Properties=species:S:1:pos:R:3 -1499.90701834=T 8658=T CCCOC=OC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8659=T CNCCC=OC#N=T Molecule=T pbc="F F F" -1559.12885198=T
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
Properties=species:S:1:pos:R:3 8660=T -1575.39954501=T Molecule=T pbc="F F F" COCCC=OC#C=T
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
Properties=species:S:1:pos:R:3 8661=T COCCC=OC#N=T Molecule=T pbc="F F F" -1493.02072942=T
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
Properties=species:S:1:pos:R:3 8662=T Molecule=T -1399.78223497=T pbc="F F F" OCCOC=OC#C=T
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
Properties=species:S:1:pos:R:3 8663=T Molecule=T -1313.07799662=T pbc="F F F" OCCOC=OC#N=T
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
Properties=species:S:1:pos:R:3 8664=T CCCOC=OC=O Molecule=T pbc="F F F" -1558.98640734=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 8665=T CCCCC=OC=O -1745.17662441=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCOC=OC=O Molecule=T -1559.79463953=T 8666=T
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 
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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
Properties=species:S:1:pos:R:3 CNCCC=OC=O Molecule=T pbc="F F F" -1619.93828459=T 8667=T
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
Properties=species:S:1:pos:R:3 8668=T -1552.35614229=T COCCC=OC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8669=T -1375.39847203=T Molecule=T pbc="F F F" OCCOC=OC=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
Properties=species:S:1:pos:R:3 CCCOCOC#C=T 8670=T Molecule=T -1706.17063582=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8671=T Molecule=T -1623.30612791=T pbc="F F F" CCCOCOC#N=T
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
Properties=species:S:1:pos:R:3 8672=T CCCCCCC#C=T Molecule=T -2078.22602007=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8673=T -1998.04662518=T Molecule=T pbc="F F F" CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 -1891.21251057=T Molecule=T pbc="F F F" CCCCCOC#C=T 8674=T
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
Properties=species:S:1:pos:R:3 -1811.37510834=T CCCCCOC#N=T Molecule=T pbc="F F F" 8675=T
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
Properties=species:S:1:pos:R:3 -1869.27289700=T CCCCNCC#N=T Molecule=T 8676=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8677=T -1884.58412805=T Molecule=T pbc="F F F" CCCCOCC#C=T
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
Properties=species:S:1:pos:R:3 CCCCOCC#N=T Molecule=T 8678=T pbc="F F F" -1804.63063656=T
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
Properties=species:S:1:pos:R:3 CCCNCCC#N=T 8679=T -1875.24929719=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8680=T CCCNCNC#N=T Molecule=T pbc="F F F" -1753.44594420=T
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
Properties=species:S:1:pos:R:3 CCCNCOC#N=T 8681=T Molecule=T pbc="F F F" -1688.80619379=T
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
Properties=species:S:1:pos:R:3 8682=T -1894.30926980=T Molecule=T pbc="F F F" CCCOCCC#C=T
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
Properties=species:S:1:pos:R:3 8683=T CCCOCCC#N=T Molecule=T -1811.16489267=T pbc="F F F"
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 
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H       1.36237866      -3.70696629      -2.53444729 
18
Properties=species:S:1:pos:R:3 CCCOCNC#N=T pbc="F F F" Molecule=T -1688.53887476=T 8684=T
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H       1.29702233      -3.54160717      -2.58505181 
18
Properties=species:S:1:pos:R:3 -1708.76538747=T CCCOCOC#C=T Molecule=T pbc="F F F" 8685=T
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C       0.79048312      -0.54258098       1.16320817 
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O      -0.37191733      -2.68195986       1.10448316 
C       2.12455196       0.03814634       1.32768871 
C       3.23444589       0.47010988       1.49503807 
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H      -0.84009941      -2.24389718       1.82821036 
H       4.21102835       0.86588840       1.63080807 
17
Properties=species:S:1:pos:R:3 8686=T -1626.94191777=T Molecule=T pbc="F F F" CCCOCOC#N=T
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 
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H      -0.51424588       1.91878307       1.00019303 
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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
Properties=species:S:1:pos:R:3 -1748.22757545=T Molecule=T 8687=T pbc="F F F" CNCCCNC#N=T
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 
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H       2.69528014      -0.45711033      -2.19721630 
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H       1.19368430      -2.36002245      -0.21678844 
H      -1.22950248      -2.14298575      -0.45186572 
H      -1.10409735      -2.51448049      -2.03025055 
18
Properties=species:S:1:pos:R:3 CNCCCOC#N=T 8688=T Molecule=T -1682.20165663=T pbc="F F F"
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C       0.66729246      -0.51096723       1.24327928 
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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 
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H       1.04929180      -2.34171767       0.15049865 
H       2.24938007      -2.55270673       2.10063865 
18
Properties=species:S:1:pos:R:3 -1681.38401179=T COCCCNC#N=T 8689=T Molecule=T pbc="F F F"
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O       0.02813355      -0.03071368      -0.02978373 
C       0.69100473      -0.55636554      -1.17299472 
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C       0.56951440      -2.08431346      -1.02236041 
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C       0.00368086      -0.11815444      -2.41548166 
N      -0.48678153       0.27424197      -3.38531812 
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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
Properties=species:S:1:pos:R:3 -1700.68369302=T COCCCOC#C=T Molecule=T 8690=T pbc="F F F"
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C       0.64132136      -0.57381288      -1.21141782 
C       0.58102428      -2.09054102      -0.98711737 
C      -0.02849062      -0.18827553      -2.55684063 
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C       3.16975548       0.28034496      -1.22065601 
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H      -1.72593861      -0.26238804      -1.67855643 
H       4.17918716       0.61134636      -1.23617099 
17
Properties=species:S:1:pos:R:3 8691=T Molecule=T -1617.36486826=T pbc="F F F" COCCCOC#N=T
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H      -0.39571600      -2.35450304      -0.80084535 
H       0.64187958      -2.67964681      -2.82214401 
16
Properties=species:S:1:pos:R:3 -1500.82882975=T NCCOCOC#N=T Molecule=T pbc="F F F" 8692=T
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H       0.05166747      -0.13666467      -2.18750745 
H       2.52253017      -0.36171244      -0.85843510 
18
Properties=species:S:1:pos:R:3 NCCNCNC#N=T -1631.12615091=T Molecule=T pbc="F F F" 8693=T
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C       0.03077450       0.01636664      -0.01240724 
C      -1.42913319      -0.51857487      -0.09442557 
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C      -2.16557523      -0.04792363       1.09811882 
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H      -3.31767680      -2.46354875       0.65490375 
17
Properties=species:S:1:pos:R:3 8694=T -1566.20025619=T Molecule=T NCCNCOC#N=T pbc="F F F"
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H       2.43918824      -2.42782681       2.21750463 
17
Properties=species:S:1:pos:R:3 8695=T -1568.41222707=T Molecule=T NCCOCNC#N=T pbc="F F F"
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H       1.79532068      -3.54287449       2.31015486 
16
Properties=species:S:1:pos:R:3 NCCOCOC#N=T 8696=T Molecule=T pbc="F F F" -1504.34727534=T
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16
Properties=species:S:1:pos:R:3 -1520.30735118=T 8697=T Molecule=T pbc="F F F" OCCOCOC#C=T
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15
Properties=species:S:1:pos:R:3 OCCOCOC#N=T Molecule=T 8698=T pbc="F F F" -1439.55315761=T
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18
Properties=species:S:1:pos:R:3 -1680.96044290=T 8699=T Molecule=T pbc="F F F" CCCOCOC=O
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H       0.14040776      -0.45068475      -2.13381260 
22
Properties=species:S:1:pos:R:3 -2053.02335727=T 8700=T Molecule=T pbc="F F F" CCCCCCC=O
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C       0.00919105       0.08753857      -0.00636983 
C       0.76893424      -0.36677311      -1.27397038 
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C       0.71821036      -1.92732114      -1.31934480 
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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
Properties=species:S:1:pos:R:3 8701=T CCCCCOC=O Molecule=T -1865.95839199=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8702=T CCCCOCC=O Molecule=T pbc="F F F" -1862.83213982=T
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
Properties=species:S:1:pos:R:3 8703=T CCCOCCC=O Molecule=T pbc="F F F" -1869.85459828=T
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
Properties=species:S:1:pos:R:3 -1682.34033622=T Molecule=T pbc="F F F" CCCOCOC=O 8704=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1673.62673974=T Molecule=T COCCCOC=O 8705=T
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
Properties=species:S:1:pos:R:3 -1499.04858538=T OCCOCOC=O Molecule=T 8706=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8707=T CCCOCOCO=T Molecule=T pbc="F F F" -1798.25890542=T
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
Properties=species:S:1:pos:R:3 -2358.29541877=T CCCCCCCC=T 8708=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T 8709=T -2171.49526249=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8710=T CCCCCCOC=T Molecule=T pbc="F F F" -2169.60645899=T
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
Properties=species:S:1:pos:R:3 CCCCCOCO=T 8711=T Molecule=T pbc="F F F" -1983.70803381=T
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
Properties=species:S:1:pos:R:3 CCCCCOOC=T 8712=T Molecule=T -1981.90206156=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2176.29821996=T 8713=T CCCOCCCC=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T 8714=T Molecule=T pbc="F F F" -1990.90933248=T
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
Properties=species:S:1:pos:R:3 -1804.20706767=T CCCOCOCO=T 8715=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COCCCOCO=T Molecule=T pbc="F F F" 8716=T -1796.05195461=T
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
Properties=species:S:1:pos:R:3 OCCOCOCO=T -1618.74476158=T Molecule=T pbc="F F F" 8717=T
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
Properties=species:S:1:pos:R:3 8718=T pbc="F F F" Molecule=T -1181.13660065=T O=CC#CC=OC#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
Properties=species:S:1:pos:R:3 8719=T Molecule=T pbc="F F F" O=CC#CC=OC#N -1091.71148124=T
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
Properties=species:S:1:pos:R:3 CCC#CC=OC#C=T pbc="F F F" Molecule=T 8724=T -1491.33021892=T
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
Properties=species:S:1:pos:R:3 8725=T Molecule=T -1402.76039491=T pbc="F F F" CCC#CC=OC#N=T
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
Properties=species:S:1:pos:R:3 -1406.97600352=T Molecule=T CCC#NC=OC#C=T pbc="F F F" 8726=T
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
Properties=species:S:1:pos:R:3 OCC#CC=OC#C=T -1303.84544980=T Molecule=T pbc="F F F" 8727=T
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
Properties=species:S:1:pos:R:3 8728=T Molecule=T OCC#CC=OC#N=T pbc="F F F" -1214.43539062=T
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
Properties=species:S:1:pos:R:3 8729=T Molecule=T OCC#NC=OC#C=T pbc="F F F" -1219.34125965=T
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
Properties=species:S:1:pos:R:3 CCC#CC=OC=O Molecule=T pbc="F F F" 8730=T -1463.93127297=T
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
Properties=species:S:1:pos:R:3 -1275.73239808=T OCC#CC=OC=O Molecule=T pbc="F F F" 8731=T
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
Properties=species:S:1:pos:R:3 CCC#CCCC#C=T 8732=T -1795.31400348=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1713.51688917=T Molecule=T 8733=T pbc="F F F" CCC#CCCC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8734=T Molecule=T CCC#CCNC#N=T -1590.23951644=T
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
Properties=species:S:1:pos:R:3 CCC#CCOC#C=T -1608.05200023=T 8735=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8736=T -1524.44201107=T Molecule=T pbc="F F F" CCC#CCOC#N=T
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
Properties=species:S:1:pos:R:3 8737=T -1629.88179963=T Molecule=T pbc="F F F" CCC#NCCC#N=T
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
Properties=species:S:1:pos:R:3 CCC#NCNC#C=T Molecule=T pbc="F F F" 8738=T -1591.15505275=T
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
Properties=species:S:1:pos:R:3 -1507.42520929=T Molecule=T CCC#NCNC#N=T pbc="F F F" 8739=T
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
Properties=species:S:1:pos:R:3 CCC#NCOC#C=T Molecule=T -1525.85202484=T pbc="F F F" 8740=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1440.86088734=T Molecule=T CCC#NCOC#N=T 8741=T
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
Properties=species:S:1:pos:R:3 -1466.97218386=T Molecule=T 8742=T pbc="F F F" NCC#CCNC#N=T
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
Properties=species:S:1:pos:R:3 8743=T NCC#CCOC#N=T Molecule=T pbc="F F F" -1403.93948520=T
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
Properties=species:S:1:pos:R:3 -1383.01957453=T 8744=T Molecule=T pbc="F F F" NCC#NCNC#N=T
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
Properties=species:S:1:pos:R:3 NCC#NCOC#C=T 8745=T -1402.38639927=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8746=T -1318.96905552=T Molecule=T pbc="F F F" NCC#NCOC#N=T
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
Properties=species:S:1:pos:R:3 8747=T -1418.88111317=T Molecule=T pbc="F F F" OCC#CCOC#C=T
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
Properties=species:S:1:pos:R:3 -1337.28793944=T Molecule=T OCC#CCOC#N=T pbc="F F F" 8748=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1250.41929361=T Molecule=T OCC#NCOC#N=T 8749=T
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
Properties=species:S:1:pos:R:3 -1466.60007074=T 8750=T Molecule=T pbc="F F F" CCC=OC=OC#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 8751=T CNC=NC=NC#N=T -1389.61720908=T
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
Properties=species:S:1:pos:R:3 CNC=NC=OC#C=T -1423.93570194=T Molecule=T pbc="F F F" 8752=T
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
Properties=species:S:1:pos:R:3 -1336.75706643=T Molecule=T CNC=NC=OC#N=T pbc="F F F" 8753=T
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
Properties=species:S:1:pos:R:3 8754=T -1422.84446298=T Molecule=T pbc="F F F" CNC=OC=NC#C=T
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
Properties=species:S:1:pos:R:3 8755=T CNC=OC=NC#N=T Molecule=T -1335.65390479=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNC=OC=OC#C=T 8756=T Molecule=T pbc="F F F" -1369.80485262=T
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
Properties=species:S:1:pos:R:3 CNC=OC=OC#N=T 8757=T Molecule=T pbc="F F F" -1281.52117293=T
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
Properties=species:S:1:pos:R:3 8758=T OCC=OC=OC#C=T Molecule=T pbc="F F F" -1279.69951294=T
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
Properties=species:S:1:pos:R:3 -1447.69697550=T Molecule=T 8759=T pbc="F F F" CNC=NC=NC=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
Properties=species:S:1:pos:R:3 CNC=NC=OC=O -1395.97701755=T Molecule=T 8760=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8761=T CNC=OC=NC=O -1394.60465434=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1341.90201657=T CNC=OC=OC=O Molecule=T pbc="F F F" 8762=T
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
Properties=species:S:1:pos:R:3 CCC#CCOC=O -1587.03106052=T Molecule=T pbc="F F F" 8763=T
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
Properties=species:S:1:pos:R:3 8764=T -1662.89444529=T Molecule=T CCC#CNCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 8765=T -1504.39622108=T CCC#NCOC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC#NNCC=O 8766=T Molecule=T pbc="F F F" -1579.25998326=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8767=T Molecule=T CCC=OCCC#C=T -1770.72253490=T
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
Properties=species:S:1:pos:R:3 CCC=OCCC#N=T Molecule=T 8768=T pbc="F F F" -1687.73378011=T
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
Properties=species:S:1:pos:R:3 8769=T CCC=OCOC#C=T Molecule=T pbc="F F F" -1582.95538652=T
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
Properties=species:S:1:pos:R:3 -1498.67709978=T 8770=T Molecule=T pbc="F F F" CCC=OCOC#N=T
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
Properties=species:S:1:pos:R:3 8771=T Molecule=T pbc="F F F" OCC=OCOC#C=T -1400.67141589=T
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
Properties=species:S:1:pos:R:3 8772=T -1316.68931361=T OCC=OCOC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8773=T CCC=OCCC=O Molecule=T pbc="F F F" -1744.81266892=T
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
Properties=species:S:1:pos:R:3 -1563.51263314=T pbc="F F F" Molecule=T CCC=OCOC=O 8774=T
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
Properties=species:S:1:pos:R:3 CCC=ONCC=O Molecule=T pbc="F F F" -1639.06665573=T 8775=T
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
Properties=species:S:1:pos:R:3 8776=T OCC=OCOC=O Molecule=T pbc="F F F" -1378.94390053=T
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
Properties=species:S:1:pos:R:3 -1416.46833926=T Molecule=T 8777=T pbc="F F F" CN=CNC=OC#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
Properties=species:S:1:pos:R:3 -1329.40893055=T 8778=T Molecule=T CN=CNC=OC#N pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1387.31801439=T 8779=T Molecule=T CN=CNC=OC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1445.42915628=T 8780=T Molecule=T CN=CNCOC#N pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1703.54701873=T 8781=T Molecule=T CN=CCNCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 8782=T -1590.28971720=T CN=CNNCC=O pbc="F F F" Molecule=T
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 
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H      -0.06411687      -3.76551385      -0.50889892 
H       0.67478256      -2.27459842      -1.18195212 
H      -3.12338258      -2.18932667       0.39737852 
14
Properties=species:S:1:pos:R:3 8783=T pbc="F F F" Molecule=T -1470.67009716=T CCC=OC=OC#C=T
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
Properties=species:S:1:pos:R:3 -1381.99924413=T Molecule=T CCC=OC=OC#N=T pbc="F F F" 8784=T
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
Properties=species:S:1:pos:R:3 CNC=NC=OC#C=T pbc="F F F" Molecule=T -1417.03560782=T 8785=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 8786=T -1328.47958903=T CNC=NC=OC#N=T
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
Properties=species:S:1:pos:R:3 CNC=OC=OC#C=T 8787=T Molecule=T pbc="F F F" -1365.46123207=T
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
Properties=species:S:1:pos:R:3 -1292.52706151=T 8788=T Molecule=T COC=OC=OC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8789=T -1202.97142013=T Molecule=T pbc="F F F" COC=OC=OC#N=T
C       0.78661212       1.27492376      -0.03779473 
O       0.98135259      -0.06788929      -0.52085454 
C      -0.03447331      -0.58880832      -1.20791531 
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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
Properties=species:S:1:pos:R:3 8790=T -1277.24281337=T OCC=OC=OC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1188.06807024=T 8791=T Molecule=T pbc="F F F" OCC=OC=OC#N=T
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
Properties=species:S:1:pos:R:3 8792=T -1440.50446196=T Molecule=T CCC=OC=OC=O pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 CNC=NC=OC=O 8793=T Molecule=T pbc="F F F" -1387.70079517=T
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
Properties=species:S:1:pos:R:3 -1334.89273580=T 8794=T Molecule=T pbc="F F F" CNC=OC=OC=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
Properties=species:S:1:pos:R:3 -1261.71069900=T pbc="F F F" Molecule=T 8795=T COC=OC=OC=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
Properties=species:S:1:pos:R:3 -1705.15909056=T Molecule=T pbc="F F F" CCC=OC=NNC=T 8797=T
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
Properties=species:S:1:pos:R:3 8798=T CCC=OC=OCC=T Molecule=T pbc="F F F" -1759.72480394=T
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
Properties=species:S:1:pos:R:3 8799=T CCC=OC=OCO=T Molecule=T pbc="F F F" -1566.57299682=T
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
Properties=species:S:1:pos:R:3 8800=T CCC=OC=ONC=T Molecule=T -1655.18235392=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 CCC=OC=OOC=T Molecule=T 8801=T pbc="F F F" -1582.09005097=T
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 
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H      -0.58203084       1.83299381      -0.93163487 
H      -0.55511425       1.94929157       0.83799781 
H      -0.96243806      -0.45429393       0.06705841 
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H       2.19586561      -4.25132298       1.85853942 
H       2.20931844      -3.92719850       3.62418845 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CNC=NC=OCO=T -1515.42030743=T 8802=T
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 
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H       2.29625874      -2.67248500       2.27521872 
H       0.77795995      -2.68075624       3.17728816 
H       0.61066858      -4.41335643       1.15102341 
16
Properties=species:S:1:pos:R:3 -1528.89670079=T Molecule=T pbc="F F F" CNC=NC=OOC=T 8803=T
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15
Properties=species:S:1:pos:R:3 8804=T -1462.21942714=T Molecule=T CNC=OC=OCO=T pbc="F F F"
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H       1.50475866      -4.73578887      -2.67210870 
16
Properties=species:S:1:pos:R:3 8805=T Molecule=T pbc="F F F" CNC=OC=ONC=T -1551.49645431=T
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C      -2.29268307      -4.31619502       0.00166943 
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15
Properties=species:S:1:pos:R:3 pbc="F F F" 8806=T Molecule=T CNC=OC=OOC=T -1476.75191893=T
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N      -0.02605820      -0.01848615       0.15386983 
C       0.76916518      -0.63362390       1.05893994 
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O       1.34504649      -2.79349028       1.86598648 
C       1.23153184      -4.22458485       1.87129490 
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H       1.50411793      -4.63244324       0.89482709 
H       1.92137173      -4.57093017       2.63966532 
14
Properties=species:S:1:pos:R:3 COC=OC=OCO=T -1388.86231519=T 8807=T Molecule=T pbc="F F F"
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O       0.02560772      -0.06160214      -0.03547750 
C       0.63184101      -0.58488139      -1.09756684 
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C       0.62555451      -2.12953379      -1.05959749 
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C       1.31214092      -2.75250447      -2.26108436 
O       1.25909950      -4.14815121      -2.14372197 
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H       1.69582775      -4.52681077      -2.91198165 
14
Properties=species:S:1:pos:R:3 -1404.09510755=T COC=OC=OOC=T 8808=T pbc="F F F" Molecule=T
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O       0.02974125      -0.07240643      -0.04494857 
C       0.64065520      -0.57651730      -1.11794690 
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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 
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H       0.26288347      -4.46815374      -2.18705109 
H       1.79984536      -4.29670480      -3.09906092 
14
Properties=species:S:1:pos:R:3 OCC=OC=OCO=T -1373.36157629=T Molecule=T 8809=T pbc="F F F"
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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 
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H      -3.55708433      -2.07750372      -0.85411573 
H      -3.96524894      -4.21922735       0.01715889 
18
Properties=species:S:1:pos:R:3 CCC=OCN=NC Molecule=T pbc="F F F" -1705.48163042=T 8810=T
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 
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C       0.49048537      -4.21058298      -0.79580516 
H       0.98229736       1.97867030       0.02913352 
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H      -0.50476440       1.82537419       0.98371513 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN=CNC=OCO 8811=T -1517.66867386=T
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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 
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H      -0.55371036       1.83536079      -0.81731745 
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H       1.10899662       0.89754814      -2.20552516 
H       1.52421798      -0.70216430      -2.69478541 
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H      -1.09483603      -2.53315417       0.33757882 
H       0.49537172      -4.37624090      -0.79556368 
17
Properties=species:S:1:pos:R:3 -1600.78920563=T pbc="F F F" Molecule=T 8812=T CNC=OCN=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
Properties=species:S:1:pos:R:3 -1526.22602049=T 8813=T Molecule=T COC=OCN=NC pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 -1591.82209532=T 8814=T Molecule=T CCC#CC=OCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8815=T Molecule=T -1508.21963627=T pbc="F F F" CCC#NC=OCO=T
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
Properties=species:S:1:pos:R:3 8816=T pbc="F F F" Molecule=T -1778.84501746=T CCC=OCCC#C=T
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 
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H       1.52579072      -2.73485086       0.53168011 
H       2.79140208      -1.00188807       2.73047877 
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H       3.52884435      -1.45796323       1.17634460 
H      -1.02010453      -3.19614339       3.85410232 
17
Properties=species:S:1:pos:R:3 8817=T -1696.92302878=T CCC=OCCC#N=T Molecule=T pbc="F F F"
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C      -0.39285126       0.16368903      -0.49325223 
C      -1.09801836      -0.53297794       0.65335864 
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C      -1.41287103      -2.05010145       0.47966886 
C      -2.39730063      -2.56191033       1.54325462 
C      -1.86305618      -2.36172662      -0.87695784 
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H      -1.07903322       0.15723929      -1.35058522 
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H      -3.37857000      -2.10040105       1.41299963 
H      -2.50732864      -3.64592492       1.47172832 
16
Properties=species:S:1:pos:R:3 CCC=OCOC#C=T -1592.57259665=T Molecule=T pbc="F F F" 8818=T
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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 
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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
Properties=species:S:1:pos:R:3 -1508.69968102=T Molecule=T pbc="F F F" 8819=T CCC=OCOC#N=T
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 
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H      -0.17390994      -2.38837252      -1.59343978 
H       1.77761730      -1.36647521      -3.12535510 
15
Properties=species:S:1:pos:R:3 8820=T Molecule=T -1447.39702597=T pbc="F F F" CNC=NCOC#N=T
C      -0.27944515       1.40452889      -0.09808552 
N      -0.10881528      -0.02934607      -0.21944903 
C       0.80950605      -0.56312027      -1.06847998 
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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 
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H       1.36518843      -2.44686561      -0.19567653 
H      -1.05609412      -2.49093758      -1.62149338 
17
Properties=species:S:1:pos:R:3 CNC=OCCC#C=T 8821=T Molecule=T pbc="F F F" -1672.81034992=T
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N       0.15206958       0.02059525       1.12953877 
C       0.66678148      -0.78185448       0.16740086 
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C       2.36746534      -2.64708801       0.20110105 
C       0.60495200      -2.57558665       1.96046108 
C       0.35714026      -2.82940750       3.11059384 
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H      -1.21131286       1.62869986       1.06214570 
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H       3.08242431      -2.12642380       0.84418102 
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H       2.55276889      -2.36242322      -0.83562413 
H       0.13688861      -3.07142077       4.12112311 
16
Properties=species:S:1:pos:R:3 8822=T -1590.23700640=T Molecule=T pbc="F F F" CNC=OCCC#N=T
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
Properties=species:S:1:pos:R:3 CNC=OCNC#C=T 8823=T Molecule=T pbc="F F F" -1548.73917771=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1465.30112614=T Molecule=T CNC=OCNC#N=T 8824=T
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
Properties=species:S:1:pos:R:3 CNC=OCOC#C=T -1485.19882389=T Molecule=T pbc="F F F" 8825=T
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
Properties=species:S:1:pos:R:3 8826=T -1401.42191721=T Molecule=T CNC=OCOC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1603.71904734=T COC=OCCC#C=T Molecule=T 8827=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1521.06224507=T 8828=T Molecule=T pbc="F F F" COC=OCCC#N=T
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
Properties=species:S:1:pos:R:3 -1479.94907968=T 8829=T Molecule=T COC=OCNC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC=OCNC#N=T -1396.09749937=T Molecule=T 8830=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1415.66324461=T 8831=T Molecule=T pbc="F F F" COC=OCOC#C=T
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
Properties=species:S:1:pos:R:3 -1331.70624272=T Molecule=T pbc="F F F" COC=OCOC#N=T 8832=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC=OCOC#C=T Molecule=T -1403.27934524=T 8833=T
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
Properties=species:S:1:pos:R:3 8834=T OCC=OCOC#N=T Molecule=T pbc="F F F" -1318.28067763=T
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
Properties=species:S:1:pos:R:3 8835=T -1567.37244388=T CCC=OC=OCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC=NNCC=O 8836=T Molecule=T -1707.04914908=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1755.49476261=T 8837=T Molecule=T CCC=OCCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1567.30718289=T pbc="F F F" Molecule=T 8838=T CCC=OCOC=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
Properties=species:S:1:pos:R:3 8839=T CCC=ONCC=N Molecule=T pbc="F F F" -1710.93468771=T
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
Properties=species:S:1:pos:R:3 8840=T CCC=ONCC=O Molecule=T pbc="F F F" -1657.67356651=T
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
Properties=species:S:1:pos:R:3 8841=T pbc="F F F" Molecule=T CNC=NC=OCO=T -1523.77371348=T
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 
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H      -0.88863159       1.92028589      -0.47987263 
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H      -0.02127429      -1.74534339       0.99230081 
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H       0.88504881       0.80460017      -2.52992756 
H      -0.00538447      -1.60839131      -3.22278895 
16
Properties=species:S:1:pos:R:3 CNC=OC=NCO=T 8842=T Molecule=T pbc="F F F" -1518.28175061=T
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 
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H      -0.60034191       0.87167215      -2.52320211 
H       1.13376234       0.56116389      -2.54060703 
H      -0.84515125      -1.00091321      -3.77743200 
16
Properties=species:S:1:pos:R:3 CNC=OC=OCN=T 8843=T Molecule=T pbc="F F F" -1533.93622933=T
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
Properties=species:S:1:pos:R:3 8844=T Molecule=T CNC=OC=OCO=T pbc="F F F" -1469.93842112=T
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
Properties=species:S:1:pos:R:3 -1648.98695293=T Molecule=T 8845=T pbc="F F F" CNC=OCCC=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
Properties=species:S:1:pos:R:3 -1465.97444380=T CNC=OCOC=O Molecule=T pbc="F F F" 8846=T
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
Properties=species:S:1:pos:R:3 CNC=ONCC=N Molecule=T -1598.22269190=T pbc="F F F" 8847=T
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
Properties=species:S:1:pos:R:3 8848=T CNC=ONCC=O -1545.67128391=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1524.48091665=T 8849=T Molecule=T COC=NNCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 8850=T Molecule=T pbc="F F F" COC=OCCC=O -1579.62017370=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8851=T Molecule=T COC=OCOC=O -1392.95367693=T
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
Properties=species:S:1:pos:R:3 8852=T COC=ONCC=N Molecule=T pbc="F F F" -1533.67079283=T
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
Properties=species:S:1:pos:R:3 8853=T -1480.81629776=T COC=ONCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC=OCOC=O -1378.53225431=T Molecule=T pbc="F F F" 8854=T
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
Properties=species:S:1:pos:R:3 -1587.36301303=T pbc="F F F" Molecule=T CCCOC=OC#C=T 8855=T
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
Properties=species:S:1:pos:R:3 -1500.50817241=T CCCOC=OC#N=T Molecule=T 8856=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8857=T CCCCC=OC#C=T Molecule=T pbc="F F F" -1775.71123518=T
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
Properties=species:S:1:pos:R:3 8858=T Molecule=T CCCCC=OC#N=T pbc="F F F" -1689.22788016=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8859=T Molecule=T -1592.61840484=T CCCOC=OC#C=T
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
Properties=species:S:1:pos:R:3 CCCOC=OC#N=T Molecule=T pbc="F F F" 8860=T -1504.20232065=T
C      -0.03293125       1.55149208      -0.06980888 
C       0.07852764       0.02568413      -0.04649258 
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17
Properties=species:S:1:pos:R:3 -1631.29244092=T CCNCC=NC#N=T Molecule=T pbc="F F F" 8861=T
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Properties=species:S:1:pos:R:3 -1665.29404150=T 8862=T Molecule=T pbc="F F F" CCNCC=OC#C=T
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16
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16
Properties=species:S:1:pos:R:3 pbc="F F F" 8864=T Molecule=T CNCCC=OC#N=T -1561.56233371=T
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16
Properties=species:S:1:pos:R:3 -1582.44459382=T 8865=T Molecule=T pbc="F F F" COCCC=OC#C=T
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15
Properties=species:S:1:pos:R:3 8866=T COCCC=OC#N=T Molecule=T pbc="F F F" -1492.91907289=T
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14
Properties=species:S:1:pos:R:3 -1404.82239103=T 8867=T OCCOC=OC#C=T Molecule=T pbc="F F F"
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13
Properties=species:S:1:pos:R:3 -1313.87556116=T Molecule=T pbc="F F F" 8868=T OCCOC=OC#N=T
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16
Properties=species:S:1:pos:R:3 -1560.78986955=T CCCOC=OC=O Molecule=T pbc="F F F" 8869=T
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18
Properties=species:S:1:pos:R:3 8870=T -1749.20147015=T Molecule=T pbc="F F F" CCCCC=OC=O
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16
Properties=species:S:1:pos:R:3 8871=T -1564.59445946=T CCCOC=OC=O Molecule=T pbc="F F F"
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18
Properties=species:S:1:pos:R:3 -1687.32464394=T 8872=T Molecule=T pbc="F F F" CCNCC=NC=O
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17
Properties=species:S:1:pos:R:3 -1638.46173660=T CCNCC=OC=O 8873=T Molecule=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 -1553.38714034=T COCCC=OC=O Molecule=T 8874=T pbc="F F F"
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14
Properties=species:S:1:pos:R:3 8875=T Molecule=T pbc="F F F" OCCOC=OC=O -1376.72565455=T
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18
Properties=species:S:1:pos:R:3 CCCOC=OCO=T -1687.12697845=T Molecule=T pbc="F F F" 8876=T
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20
Properties=species:S:1:pos:R:3 CCC=OCCCO=T -1874.02377119=T Molecule=T pbc="F F F" 8877=T
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20
Properties=species:S:1:pos:R:3 CCC=OCCOC=T 8878=T Molecule=T pbc="F F F" -1869.95374478=T
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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
Properties=species:S:1:pos:R:3 8879=T -1692.31146169=T Molecule=T pbc="F F F" CCC=OCOCO=T
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
Properties=species:S:1:pos:R:3 CCCCC=OCC=T 8880=T Molecule=T pbc="F F F" -2062.12600963=T
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
Properties=species:S:1:pos:R:3 CCCCC=OCO=T -1875.62078279=T Molecule=T 8881=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC=ONC=T -1954.25022930=T Molecule=T pbc="F F F" 8882=T
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
Properties=species:S:1:pos:R:3 CCCCC=OOC=T -1888.36424509=T Molecule=T pbc="F F F" 8883=T
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
Properties=species:S:1:pos:R:3 8884=T CCCOC=OCC=T Molecule=T -1879.57660249=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC=OCO=T 8885=T Molecule=T pbc="F F F" -1691.22712533=T
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
Properties=species:S:1:pos:R:3 8886=T Molecule=T pbc="F F F" -1771.68199688=T CCCOC=ONC=T
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
Properties=species:S:1:pos:R:3 CCCOC=OOC=T -1704.53158109=T 8887=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1950.49082007=T CCNCC=OCC=T 8888=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1764.73797709=T Molecule=T 8889=T pbc="F F F" CCNCC=OCO=T
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
Properties=species:S:1:pos:R:3 -1835.74757611=T Molecule=T pbc="F F F" CCNCC=ONC=T 8890=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1773.04808499=T Molecule=T CCNCC=OOC=T 8891=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CNC=OCCCO=T Molecule=T 8892=T -1766.15614849=T
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
Properties=species:S:1:pos:R:3 -1764.17698363=T 8893=T CNC=OCCOC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1585.99692492=T 8894=T Molecule=T pbc="F F F" CNC=OCOCO=T
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
Properties=species:S:1:pos:R:3 8895=T Molecule=T pbc="F F F" -1760.65602800=T CNCCC=OOC=T
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
Properties=species:S:1:pos:R:3 8896=T COC=OCCCO=T -1700.17792039=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 8897=T COC=OCNCO=T Molecule=T pbc="F F F" -1577.61590845=T
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
Properties=species:S:1:pos:R:3 COC=OCOCO=T -1517.10077779=T Molecule=T pbc="F F F" 8898=T
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
Properties=species:S:1:pos:R:3 -1682.98918102=T COCCC=OCO=T Molecule=T pbc="F F F" 8899=T
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
Properties=species:S:1:pos:R:3 COCCC=OOC=T -1693.64366429=T Molecule=T 8900=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8901=T -1502.81615224=T Molecule=T OCCOC=OCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1705.09822214=T CCC#CCOCO=T Molecule=T pbc="F F F" 8902=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1622.46589273=T 8903=T CCC#NCOCO=T
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
Properties=species:S:1:pos:R:3 8904=T Molecule=T pbc="F F F" CCCOCCC#C=T -1890.46138174=T
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
Properties=species:S:1:pos:R:3 8905=T CCCOCCC#N=T Molecule=T pbc="F F F" -1809.19953301=T
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
Properties=species:S:1:pos:R:3 CCCOCNC#N=T 8906=T Molecule=T pbc="F F F" -1686.09660791=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8907=T Molecule=T CCCOCOC#C=T -1703.40143653=T
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
Properties=species:S:1:pos:R:3 -1620.31039770=T Molecule=T 8908=T pbc="F F F" CCCOCOC#N=T
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
Properties=species:S:1:pos:R:3 8909=T -2078.15134644=T Molecule=T CCCCCCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8910=T Molecule=T -1997.07649554=T pbc="F F F" CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 CCCCCNC#N=T -1872.66960576=T 8911=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8912=T -1891.92598884=T Molecule=T pbc="F F F" CCCCCOC#C=T
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
Properties=species:S:1:pos:R:3 8913=T CCCCCOC#N=T Molecule=T pbc="F F F" -1809.19074788=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1752.19720035=T 8914=T CCCNCNC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCOCCC#C=T -1892.76810654=T 8915=T
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
Properties=species:S:1:pos:R:3 8916=T CCCOCCC#N=T Molecule=T -1811.34749792=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1688.76352315=T CCCOCNC#N=T Molecule=T 8917=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8918=T -1705.72322157=T Molecule=T CCCOCOC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8919=T Molecule=T -1622.52550613=T pbc="F F F" CCCOCOC#N=T
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
Properties=species:S:1:pos:R:3 -1863.96793195=T Molecule=T CCNCCCC#N=T pbc="F F F" 8920=T
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
Properties=species:S:1:pos:R:3 CNCCCOC#N=T -1685.48353116=T Molecule=T pbc="F F F" 8921=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1888.47280423=T Molecule=T 8922=T COCCCCC#C=T
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
Properties=species:S:1:pos:R:3 8923=T COCCCCC#N=T Molecule=T pbc="F F F" -1806.94802903=T
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
Properties=species:S:1:pos:R:3 COCCCNC#N=T 8924=T -1681.54841928=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1700.86818081=T 8925=T Molecule=T COCCCOC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1618.50317043=T 8926=T Molecule=T pbc="F F F" COCCCOC#N=T
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
Properties=species:S:1:pos:R:3 8927=T -1499.72629561=T Molecule=T NCC#NCOCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1564.91762684=T Molecule=T NCCOCNC#N=T pbc="F F F" 8928=T
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
Properties=species:S:1:pos:R:3 -1502.77285408=T NCCOCOC#N=T Molecule=T pbc="F F F" 8929=T
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
Properties=species:S:1:pos:R:3 -1518.00250890=T 8930=T Molecule=T pbc="F F F" OCCOCOC#C=T
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
Properties=species:S:1:pos:R:3 -1434.63473839=T OCCOCOC#N=T Molecule=T 8931=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=OCOCO=T Molecule=T pbc="F F F" 8932=T -1680.12146274=T
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
Properties=species:S:1:pos:R:3 CCCOCCC=O -1865.40116358=T Molecule=T pbc="F F F" 8933=T
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
Properties=species:S:1:pos:R:3 8934=T pbc="F F F" Molecule=T -1683.06824721=T CCCOCOC=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
Properties=species:S:1:pos:R:3 8935=T CCCONCC=O Molecule=T pbc="F F F" -1757.29069471=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 8936=T Molecule=T CCCCCCC=O -2052.97127398=T
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
Properties=species:S:1:pos:R:3 CCCCCOC=O 8937=T Molecule=T -1870.03720354=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8938=T CCCCNCC=O Molecule=T pbc="F F F" -1948.08432126=T
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
Properties=species:S:1:pos:R:3 -1869.31117508=T CCCOCCC=O Molecule=T 8939=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8940=T pbc="F F F" Molecule=T CCCOCOC=O -1686.36204441=T
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
Properties=species:S:1:pos:R:3 8941=T -1862.56231074=T COCCCCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1679.03398883=T 8942=T Molecule=T pbc="F F F" COCCCOC=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
Properties=species:S:1:pos:R:3 8943=T Molecule=T -1499.51858998=T pbc="F F F" OCCOCOC=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
Properties=species:S:1:pos:R:3 CCCOCCCO=T Molecule=T 8944=T pbc="F F F" -1982.69021345=T
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
Properties=species:S:1:pos:R:3 -1800.72627265=T CCCOCOCO=T Molecule=T pbc="F F F" 8945=T
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T -2358.20066484=T Molecule=T pbc="F F F" 8946=T
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T pbc="F F F" Molecule=T -2170.37829563=T 8947=T
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
Properties=species:S:1:pos:R:3 8948=T CCCCCCOC=T -2169.29646931=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 8949=T CCCCCOCC=T -2176.03654852=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCOCO=T -1989.34997145=T Molecule=T pbc="F F F" 8950=T
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T -1988.20100161=T Molecule=T pbc="F F F" 8951=T
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
Properties=species:S:1:pos:R:3 CCCOCCOC=T 8952=T -1987.30366307=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1992.04198707=T CCCOCOCC=T Molecule=T 8953=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCOCO=T 8954=T Molecule=T -1805.01780991=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCCCO=T 8955=T Molecule=T -1980.75434674=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 8956=T COCCCCOC=T Molecule=T pbc="F F F" -1978.95402207=T
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
Properties=species:S:1:pos:R:3 8957=T -1800.28450598=T COCCCOCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCCOCOCO=T pbc="F F F" Molecule=T -1618.61674965=T 8958=T
O       0.10907354       1.33599975      -0.39365210 
C       0.07398248      -0.04824597      -0.04060486 
C      -1.37503197      -0.53829179       0.00064887 
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O      -2.95560664      -3.92831193       0.53777096 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1216.43024322=T O=CC#CC#CC#C 8959=T
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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 
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Properties=species:S:1:pos:R:3 -1125.95341794=T 8960=T Molecule=T pbc="F F F" O=CC#CC#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
Properties=species:S:1:pos:R:3 pbc="F F F" 8961=T Molecule=T O=CC#NC#CC#C -1127.83782888=T
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
Properties=species:S:1:pos:R:3 -1035.10322453=T 8962=T Molecule=T pbc="F F F" O=CC#NC#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
Properties=species:S:1:pos:R:3 8963=T Molecule=T pbc="F F F" -1349.54947447=T N=CNCC#CC#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
Properties=species:S:1:pos:R:3 N=CNCC#NC#N Molecule=T pbc="F F F" -1264.75725747=T 8964=T
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
Properties=species:S:1:pos:R:3 -1493.14874136=T pbc="F F F" Molecule=T O=CCCC#CC#C 8965=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1405.57916745=T Molecule=T 8966=T O=CCCC#CC#N
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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
Properties=species:S:1:pos:R:3 8967=T -1410.97072880=T Molecule=T pbc="F F F" O=CCCC#NC#C
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 8968=T Molecule=T O=CCCC#NC#N -1322.18692407=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 8969=T Molecule=T -1383.43184825=T O=CNCC#CC#C
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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
Properties=species:S:1:pos:R:3 8970=T pbc="F F F" Molecule=T O=COCC#CC#C -1314.72897403=T
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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
Properties=species:S:1:pos:R:3 8971=T pbc="F F F" Molecule=T O=COCC#CC#N -1226.41140884=T
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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
Properties=species:S:1:pos:R:3 -1229.73093393=T 8972=T Molecule=T pbc="F F F" O=COCC#NC#C
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 8973=T Molecule=T -1139.79627683=T O=COCC#NC#N
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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
Properties=species:S:1:pos:R:3 8974=T -1181.92161499=T Molecule=T pbc="F F F" O=CC#CC=OC#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 
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C       5.69017256       1.98398594      -0.27861885 
H      -0.48504034       1.22572362      -1.04207636 
H       6.58783814       1.44959702      -0.47812762 
9
Properties=species:S:1:pos:R:3 -1092.02147092=T pbc="F F F" Molecule=T 8975=T O=CC#CC=OC#N
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CC#CC=OC=O 8976=T -1155.01777402=T
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
Properties=species:S:1:pos:R:3 -1189.92298823=T Molecule=T pbc="F F F" O=CC=OC#CC#C 8977=T
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
Properties=species:S:1:pos:R:3 8978=T Molecule=T pbc="F F F" O=CC=OC#CC#N -1095.30648299=T
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 
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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
Properties=species:S:1:pos:R:3 8979=T N=CNCC#CC=O Molecule=T pbc="F F F" -1409.62346597=T
N      -0.04228129       1.39053343      -0.08400400 
C      -0.02460722       0.11235668      -0.05164122 
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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 
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H       1.12448699      -1.80838683      -0.02011809 
13
Properties=species:S:1:pos:R:3 -1325.56920011=T Molecule=T 8980=T pbc="F F F" N=CNCC#NC=O
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C      -0.02615258       0.10292168      -0.03267429 
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C      -3.53545233      -0.97765802      -0.03271859 
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H       1.16134829      -1.79562685       0.04449297 
14
Properties=species:S:1:pos:R:3 8981=T Molecule=T pbc="F F F" O=CC=OCCC#C -1466.58752055=T
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C       2.58305980       5.44384588       0.15581080 
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H       2.39024329       7.64609735       0.64140533 
13
Properties=species:S:1:pos:R:3 -1384.02735473=T Molecule=T pbc="F F F" O=CC=OCCC#N 8982=T
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C       2.67293318       4.01602918      -0.10264201 
C       2.58137025       5.42767258       0.25912168 
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H       3.44099647       3.53623585       0.51220158 
H       3.01774299       3.93184124      -1.13810621 
13
Properties=species:S:1:pos:R:3 pbc="F F F" -1360.31879198=T Molecule=T O=CC=ONCC#C 8983=T
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C       1.53864940       1.85684084      -0.28738103 
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Properties=species:S:1:pos:R:3 9007=T -1471.38357542=T CC#CCC=OC=O pbc="F F F" Molecule=T
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Properties=species:S:1:pos:R:3 -1803.69564746=T CC#CCCCC#C=T Molecule=T pbc="F F F" 9008=T
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Properties=species:S:1:pos:R:3 CC#CCCCC=O -1778.21374294=T Molecule=T pbc="F F F" 9013=T
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Properties=species:S:1:pos:R:3 9014=T CC#CCCOC=O Molecule=T pbc="F F F" -1595.03180625=T
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13
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13
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12
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11
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H       3.01544585      -2.09111684       5.14102807 
11
Properties=species:S:1:pos:R:3 -1243.68988207=T Molecule=T 9028=T pbc="F F F" OCC#CC#CC#N=T
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
Properties=species:S:1:pos:R:3 9029=T Molecule=T pbc="F F F" -1246.95669636=T OCC#NC#CC#C=T
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
Properties=species:S:1:pos:R:3 -1157.25233524=T 9030=T Molecule=T OCC#NC#CC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1489.49161617=T CCC#CC#CC=O 9031=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9032=T -1405.63940836=T Molecule=T pbc="F F F" CCC#NC#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
Properties=species:S:1:pos:R:3 -1298.52605203=T 9033=T Molecule=T pbc="F F F" OCC#CC#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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC#NC#CC=O Molecule=T -1212.86912699=T 9034=T
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
Properties=species:S:1:pos:R:3 -1413.92880844=T Molecule=T NCC=O=NCC#C pbc="F F F" 9035=T
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
Properties=species:S:1:pos:R:3 9036=T Molecule=T -1331.08626336=T pbc="F F F" NCC=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
Properties=species:S:1:pos:R:3 9037=T Molecule=T NCC=O=NCC=O pbc="F F F" -1390.11670662=T
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
Properties=species:S:1:pos:R:3 CCC=OC#CC#C=T 9038=T Molecule=T -1499.56565319=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=OC#CC#N=T 9039=T Molecule=T pbc="F F F" -1411.84861455=T
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
Properties=species:S:1:pos:R:3 -1311.82799776=T OCC=OC#CC#C=T 9040=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9041=T Molecule=T OCC=OC#CC#N=T -1223.37112546=T
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
Properties=species:S:1:pos:R:3 9042=T CCC=OC#CC=O Molecule=T pbc="F F F" -1466.50845436=T
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
Properties=species:S:1:pos:R:3 9043=T -1278.94148151=T Molecule=T pbc="F F F" OCC=OC#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
Properties=species:S:1:pos:R:3 CCCCC#CC#C=T -1795.89570476=T Molecule=T pbc="F F F" 9044=T
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
Properties=species:S:1:pos:R:3 -1714.01073913=T pbc="F F F" Molecule=T CCCCC#CC#N=T 9045=T
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
Properties=species:S:1:pos:R:3 -1713.98563875=T CCCCC#NC#C=T Molecule=T 9046=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9047=T -1631.15878140=T pbc="F F F" CCCCC#NC#N=T Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9048=T Molecule=T -1584.48086204=T CCNCC#CC#N=T
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
Properties=species:S:1:pos:R:3 CCNCC#NC#C=T 9049=T -1583.50069225=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9050=T -1499.95094400=T Molecule=T CCNCC#NC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9051=T CCOCC#CC#C=T -1599.47520080=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1516.08421245=T 9052=T Molecule=T pbc="F F F" CCOCC#CC#N=T
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
Properties=species:S:1:pos:R:3 -1515.79430307=T 9053=T Molecule=T pbc="F F F" CCOCC#NC#C=T
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
Properties=species:S:1:pos:R:3 9054=T -1435.97070605=T Molecule=T CCOCC#NC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1591.80389755=T pbc="F F F" Molecule=T 9055=T NCCCC#CC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1506.02837321=T Molecule=T NCCCC#NC#N=T 9056=T
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
Properties=species:S:1:pos:R:3 OCCCC#CC#C=T -1609.04534772=T Molecule=T pbc="F F F" 9057=T
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
Properties=species:S:1:pos:R:3 9058=T OCCCC#CC#N=T -1525.40461059=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9059=T Molecule=T -1527.30596428=T pbc="F F F" OCCCC#NC#C=T
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
Properties=species:S:1:pos:R:3 9060=T OCCCC#NC#N=T Molecule=T -1442.60285363=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9061=T CCCCC#CC=O -1770.67986425=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC#NC=O 9062=T Molecule=T pbc="F F F" -1688.40647026=T
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
Properties=species:S:1:pos:R:3 CCNCC#NC=O 9063=T -1560.60600927=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC#CC=O Molecule=T 9064=T pbc="F F F" -1577.27328828=T
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
Properties=species:S:1:pos:R:3 -1493.17886181=T 9065=T CCOCC#NC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1663.87963516=T Molecule=T CNCCC#CC=O pbc="F F F" 9066=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1580.97873170=T Molecule=T CNCCC#NC=O 9067=T
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
Properties=species:S:1:pos:R:3 9068=T -1588.31494490=T Molecule=T pbc="F F F" OCCCC#CC=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
Properties=species:S:1:pos:R:3 9069=T -1506.27686696=T OCCCC#NC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC=OC#C=T -1770.77148064=T Molecule=T pbc="F F F" 9070=T
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
Properties=species:S:1:pos:R:3 -1688.55895506=T Molecule=T CCCCC=OC#N=T pbc="F F F" 9071=T
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
Properties=species:S:1:pos:R:3 9072=T Molecule=T pbc="F F F" -1667.20606285=T CCCNC=OC#C=T
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
Properties=species:S:1:pos:R:3 CCCNC=OC#N=T Molecule=T 9073=T pbc="F F F" -1584.60887397=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9074=T Molecule=T CCCOC=NC#C=T -1647.12575984=T
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
Properties=species:S:1:pos:R:3 CCCOC=NC#N=T 9075=T Molecule=T -1564.41875681=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9076=T Molecule=T pbc="F F F" CCCOC=OC#C=T -1597.39312439=T
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
Properties=species:S:1:pos:R:3 9077=T CCCOC=OC#N=T Molecule=T pbc="F F F" -1514.18285876=T
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
Properties=species:S:1:pos:R:3 CCNCC=OC#N=T Molecule=T pbc="F F F" 9078=T -1559.92829905=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCOCC=OC#C=T -1576.55667247=T 9079=T
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
Properties=species:S:1:pos:R:3 -1492.75654794=T CCOCC=OC#N=T Molecule=T pbc="F F F" 9080=T
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
Properties=species:S:1:pos:R:3 NCCNC=OC#N=T Molecule=T pbc="F F F" 9081=T -1462.74967264=T
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
Properties=species:S:1:pos:R:3 NCCOC=NC#N=T Molecule=T 9082=T pbc="F F F" -1439.73701788=T
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
Properties=species:S:1:pos:R:3 NCCOC=OC#N=T 9083=T Molecule=T pbc="F F F" -1391.00086746=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9084=T Molecule=T OCCCC=OC#C=T -1583.78746408=T
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
Properties=species:S:1:pos:R:3 9085=T OCCCC=OC#N=T Molecule=T -1499.74574840=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9086=T OCCNC=OC#C=T Molecule=T pbc="F F F" -1480.24526415=T
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
Properties=species:S:1:pos:R:3 9087=T Molecule=T pbc="F F F" OCCNC=OC#N=T -1395.53462338=T
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
Properties=species:S:1:pos:R:3 OCCOC=NC#C=T -1458.41546474=T Molecule=T pbc="F F F" 9088=T
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C       0.00134345      -0.34860302      -0.20630138 
C       1.00984995      -0.83218343      -1.26700709 
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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 
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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
Properties=species:S:1:pos:R:3 -1373.13379035=T OCCOC=NC#N=T Molecule=T pbc="F F F" 9089=T
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
Properties=species:S:1:pos:R:3 9090=T OCCOC=OC#C=T Molecule=T pbc="F F F" -1408.92191039=T
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
Properties=species:S:1:pos:R:3 -1323.65592374=T Molecule=T 9091=T pbc="F F F" OCCOC=OC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1745.32534416=T Molecule=T CCCCC=OC=O 9092=T
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
Properties=species:S:1:pos:R:3 -1642.53113551=T CCCNC=OC=O Molecule=T pbc="F F F" 9093=T
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
Properties=species:S:1:pos:R:3 9094=T -1622.86875381=T Molecule=T CCCOC=NC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 9095=T CCCOC=OC=O -1572.96480827=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1619.75693435=T CCNCC=OC=O 9096=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC=OC=O 9097=T Molecule=T pbc="F F F" -1553.87283267=T
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
Properties=species:S:1:pos:R:3 9098=T CNCCC=OC=O Molecule=T pbc="F F F" -1637.46399655=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1562.90457646=T Molecule=T 9099=T OCCCC=OC=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
Properties=species:S:1:pos:R:3 -1458.97959575=T Molecule=T pbc="F F F" 9100=T OCCNC=OC=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
Properties=species:S:1:pos:R:3 OCCOC=NC=O Molecule=T pbc="F F F" -1441.13699151=T 9101=T
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
Properties=species:S:1:pos:R:3 9102=T pbc="F F F" Molecule=T -1387.00300464=T OCCOC=OC=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9103=T CN=CCOCC#C -1648.95557745=T
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
Properties=species:S:1:pos:R:3 9104=T -1565.62231997=T Molecule=T CN=CCOCC#N pbc="F F F"
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
Properties=species:S:1:pos:R:3 9105=T Molecule=T -1625.07444959=T pbc="F F F" CN=CCOCC=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
Properties=species:S:1:pos:R:3 9106=T -1391.40812111=T Molecule=T CN=CNC=NC#N pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1418.33643495=T 9107=T Molecule=T CN=CNC=OC#C pbc="F F F"
C      -0.25812141       1.60124432       0.08545136 
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C      -0.89365954      -0.61259543      -0.12779089 
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13
Properties=species:S:1:pos:R:3 pbc="F F F" -1353.17145912=T Molecule=T CN=COC=OC#C 9108=T
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12
Properties=species:S:1:pos:R:3 -1263.99546097=T Molecule=T CN=COC=OC#N pbc="F F F" 9109=T
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15
Properties=species:S:1:pos:R:3 9110=T Molecule=T CN=CNC=NC=O pbc="F F F" -1449.91333894=T
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14
Properties=species:S:1:pos:R:3 9111=T -1402.12849288=T Molecule=T CN=CNC=OC=O pbc="F F F"
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13
Properties=species:S:1:pos:R:3 9112=T Molecule=T CN=COC=OC=O pbc="F F F" -1325.07660518=T
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O      -3.21891138      -4.79919784       0.09387045 
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17
Properties=species:S:1:pos:R:3 9113=T -1644.09049654=T Molecule=T CN=COCCC#C pbc="F F F"
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C       1.67779195      -3.25506823       1.61893655 
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H       3.07863066      -4.42278257       0.27766740 
16
Properties=species:S:1:pos:R:3 -1559.92390648=T Molecule=T 9114=T pbc="F F F" CN=COCCC#N
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C      -1.05857170      -0.73054333      -0.02850777 
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C      -2.97781801      -3.43489912      -1.52830748 
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N      -1.61102008      -4.11469860       1.61670424 
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17
Properties=species:S:1:pos:R:3 9115=T -1620.37503118=T CN=COCCC=O pbc="F F F" Molecule=T
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14
Properties=species:S:1:pos:R:3 CCC#CC=OC#C=T Molecule=T pbc="F F F" -1496.56427540=T 9116=T
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H       3.21481069       1.16994983      -5.71589760 
13
Properties=species:S:1:pos:R:3 CCC#CC=OC#N=T Molecule=T pbc="F F F" 9117=T -1409.40823023=T
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C      -0.04383547       0.03803775       0.00224449 
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12
Properties=species:S:1:pos:R:3 -1302.94748375=T 9118=T OCC#CC=OC#C=T pbc="F F F" Molecule=T
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C      -2.49204086      -0.91372978       0.02056617 
C      -3.81947861      -1.47975039       0.03034335 
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C      -5.78629422       0.30067474       0.05864733 
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H      -6.57987787       1.00788373       0.07046684 
11
Properties=species:S:1:pos:R:3 9119=T -1215.07294024=T Molecule=T OCC#CC=OC#N=T pbc="F F F"
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C      -1.37506105      -0.46251525       0.01254288 
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C      -4.88779701      -0.49575108       0.04611827 
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H       0.49285180      -0.33307265      -0.88967633 
H       0.51031452      -0.34346285       0.87919968 
14
Properties=species:S:1:pos:R:3 9120=T CCC#CC=OC=O Molecule=T pbc="F F F" -1470.66695961=T
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 
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H       3.34654013      -1.05723229      -5.01954787 
12
Properties=species:S:1:pos:R:3 OCC#CC=OC=O 9121=T Molecule=T pbc="F F F" -1274.00862957=T
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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 
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H       0.80524065       1.82026477       0.00575451 
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H      -4.55213926       0.59792708       0.04576314 
18
Properties=species:S:1:pos:R:3 -1785.06551883=T 9122=T Molecule=T pbc="F F F" CCC#CC=OCC=T
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C       0.02062732       0.05034963      -0.02304194 
C       0.68907494      -0.48140028      -1.20271022 
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H       3.98567895      -1.62320727      -5.24394462 
16
Properties=species:S:1:pos:R:3 CCC#CC=OCO=T 9123=T Molecule=T pbc="F F F" -1591.72608637=T
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C      -0.05699230       0.03710805       0.00302914 
C      -1.40357112      -0.51727859       0.01256713 
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17
Properties=species:S:1:pos:R:3 -1675.73266152=T 9124=T Molecule=T pbc="F F F" CCC#CC=ONC=T
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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 
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C       3.04018069      -0.85603412      -5.48282374 
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16
Properties=species:S:1:pos:R:3 -1608.05764781=T CCC#CC=OOC=T Molecule=T 9125=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 pbc="F F F" CCC=OC#CCO=T Molecule=T -1591.37342605=T 9126=T
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15
Properties=species:S:1:pos:R:3 CNC=OC#CCO=T -1481.86486608=T Molecule=T pbc="F F F" 9127=T
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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
Properties=species:S:1:pos:R:3 9128=T -1414.23503306=T Molecule=T pbc="F F F" COC=OC#CCO=T
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
Properties=species:S:1:pos:R:3 9129=T Molecule=T pbc="F F F" OCC#CC=OCO=T -1398.52031343=T
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
Properties=species:S:1:pos:R:3 CCC#CC#CCO=T 9130=T Molecule=T pbc="F F F" -1609.15641689=T
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
Properties=species:S:1:pos:R:3 9131=T Molecule=T -1526.55483545=T pbc="F F F" CCC#NC#CCO=T
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
Properties=species:S:1:pos:R:3 CCC#CCCC#C=T 9132=T -1800.14833643=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9133=T Molecule=T -1718.00420939=T pbc="F F F" CCC#CCCC#N=T
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
Properties=species:S:1:pos:R:3 -1592.97043765=T Molecule=T pbc="F F F" CCC#CCNC#N=T 9134=T
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
Properties=species:S:1:pos:R:3 CCC#CCOC#C=T -1610.40516074=T pbc="F F F" 9135=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1526.98154189=T CCC#CCOC#N=T Molecule=T 9136=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9137=T Molecule=T NCC#NC#CCO=T pbc="F F F" -1401.11694761=T
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
Properties=species:S:1:pos:R:3 OCC#CCOC#C=T -1417.23766587=T 9138=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9139=T Molecule=T OCC#CCOC#N=T pbc="F F F" -1334.99815739=T
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
Properties=species:S:1:pos:R:3 9140=T Molecule=T CCC=OC#CCO=T pbc="F F F" -1586.46253695=T
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
Properties=species:S:1:pos:R:3 CCC#CCCC=O -1777.71550042=T 9141=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9142=T CCC#CCOC=O -1590.74779911=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1397.61858232=T 9143=T OCC#CCOC=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1706.86654382=T CCCOC#CCO=T Molecule=T pbc="F F F" 9144=T
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
Properties=species:S:1:pos:R:3 -2085.61996414=T Molecule=T CCC#CCCCC=T pbc="F F F" 9145=T
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
Properties=species:S:1:pos:R:3 9146=T pbc="F F F" Molecule=T CCC#CCCCO=T -1897.65264025=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1890.67034239=T Molecule=T 9147=T CCC#CCCOC=T
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
Properties=species:S:1:pos:R:3 -1899.07708675=T 9148=T Molecule=T pbc="F F F" CCC#CCOCC=T
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
Properties=species:S:1:pos:R:3 -1712.33089628=T CCC#CCOCO=T 9149=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1892.90804116=T Molecule=T 9150=T CCCCC#CCO=T
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
Properties=species:S:1:pos:R:3 9151=T CCCOC#CCO=T Molecule=T -1708.07512706=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCC#CCO=T Molecule=T -1697.80718962=T pbc="F F F" 9152=T
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
Properties=species:S:1:pos:R:3 -1521.17833432=T pbc="F F F" Molecule=T OCC#CCOCO=T 9153=T
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
Properties=species:S:1:pos:R:3 9154=T CCC=OC#CC#C=T -1505.61358945=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 9155=T CCC=OC#CC#N=T -1415.97072425=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1396.51291064=T 9156=T Molecule=T pbc="F F F" CNC=OC#CC#C=T
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
Properties=species:S:1:pos:R:3 -1307.46994450=T 9157=T Molecule=T pbc="F F F" CNC=OC#CC#N=T
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
Properties=species:S:1:pos:R:3 COC=OC#CC#C=T -1328.04723500=T Molecule=T 9158=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9159=T Molecule=T -1238.21486195=T pbc="F F F" COC=OC#CC#N=T
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
Properties=species:S:1:pos:R:3 OCC=OC#CC#C=T 9160=T Molecule=T pbc="F F F" -1311.99868033=T
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
Properties=species:S:1:pos:R:3 -1222.11296897=T Molecule=T 9161=T pbc="F F F" OCC=OC#CC#N=T
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
Properties=species:S:1:pos:R:3 CCC=OC#CC=O pbc="F F F" Molecule=T -1471.61638144=T 9162=T
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
Properties=species:S:1:pos:R:3 CNC=OC#CC=O -1362.70772052=T Molecule=T pbc="F F F" 9163=T
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
Properties=species:S:1:pos:R:3 9164=T -1293.99919872=T Molecule=T COC=OC#CC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC=OC#CC=O 9165=T Molecule=T -1277.77996148=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9166=T -1590.89400882=T Molecule=T CC#CCC=OCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1784.65324511=T 9167=T Molecule=T pbc="F F F" CCC=OCC#CC=T
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
Properties=species:S:1:pos:R:3 9168=T CNC=OCC#CC=T Molecule=T -1679.19588628=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1609.94770633=T Molecule=T 9169=T COC=OCC#CC=T
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
Properties=species:S:1:pos:R:3 -1713.72835986=T CCC=ONC=NC Molecule=T pbc="F F F" 9170=T
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
Properties=species:S:1:pos:R:3 CCC=OOC=NC -1644.12689209=T Molecule=T pbc="F F F" 9171=T
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
Properties=species:S:1:pos:R:3 -1525.92983602=T Molecule=T 9172=T pbc="F F F" CN=CNC=OCO
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
Properties=species:S:1:pos:R:3 9173=T Molecule=T CN=COC=OCN pbc="F F F" -1520.11533328=T
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
Properties=species:S:1:pos:R:3 -1450.33314278=T 9174=T Molecule=T CN=COC=OCO pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNC=ONC=NC 9175=T Molecule=T -1599.53293168=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1532.42267649=T 9176=T Molecule=T pbc="F F F" CNC=OOC=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
Properties=species:S:1:pos:R:3 9177=T -1572.55002451=T Molecule=T COC=NNC=NC pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC=ONC=NC Molecule=T -1528.13427678=T pbc="F F F" 9178=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC=OCCC#C=T Molecule=T -1780.52862537=T 9179=T
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
Properties=species:S:1:pos:R:3 -1698.81245979=T CCC=OCCC#N=T Molecule=T pbc="F F F" 9180=T
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
Properties=species:S:1:pos:R:3 CCC=ONCC#C=T Molecule=T pbc="F F F" -1670.91840887=T 9181=T
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
Properties=species:S:1:pos:R:3 9182=T -1587.87945333=T Molecule=T pbc="F F F" CCC=ONCC#N=T
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
Properties=species:S:1:pos:R:3 -1605.00355923=T CCC=OOCC#C=T Molecule=T 9183=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9184=T Molecule=T pbc="F F F" -1520.74284275=T CCC=OOCC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CNC=OCCC#C=T Molecule=T -1671.81825745=T 9185=T
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
Properties=species:S:1:pos:R:3 9186=T -1590.29912984=T Molecule=T pbc="F F F" CNC=OCCC#N=T
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
Properties=species:S:1:pos:R:3 9187=T pbc="F F F" Molecule=T -1555.65746960=T CNC=ONCC#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CNC=ONCC#N=T Molecule=T -1472.76723380=T 9188=T
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
Properties=species:S:1:pos:R:3 -1491.92258785=T CNC=OOCC#C=T Molecule=T pbc="F F F" 9189=T
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
Properties=species:S:1:pos:R:3 9190=T -1408.03210196=T Molecule=T CNC=OOCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9191=T -1451.67162047=T Molecule=T pbc="F F F" COC=NNCC#N=T
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
Properties=species:S:1:pos:R:3 -1605.88521003=T 9192=T Molecule=T COC=OCCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1523.86595737=T 9193=T Molecule=T pbc="F F F" COC=OCCC#N=T
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
Properties=species:S:1:pos:R:3 COC=ONCC#C=T Molecule=T 9194=T pbc="F F F" -1491.86736702=T
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
Properties=species:S:1:pos:R:3 -1408.59686048=T 9195=T COC=ONCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1481.14448521=T Molecule=T pbc="F F F" 9197=T NCC=OOCC#C=T
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
Properties=species:S:1:pos:R:3 9198=T -1396.66414042=T Molecule=T pbc="F F F" NCC=OOCC#N=T
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
Properties=species:S:1:pos:R:3 9199=T -1586.89489097=T OCC=OCCC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC=OCCC#N=T Molecule=T 9200=T pbc="F F F" -1505.05887108=T
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
Properties=species:S:1:pos:R:3 9201=T OCC=ONCC#C=T Molecule=T pbc="F F F" -1476.52287798=T
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
Properties=species:S:1:pos:R:3 -1393.32076997=T OCC=ONCC#N=T Molecule=T pbc="F F F" 9202=T
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
Properties=species:S:1:pos:R:3 OCC=OOCC#C=T pbc="F F F" Molecule=T -1411.19223965=T 9203=T
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
Properties=species:S:1:pos:R:3 9204=T OCC=OOCC#N=T Molecule=T pbc="F F F" -1326.75456550=T
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
Properties=species:S:1:pos:R:3 9205=T -1755.13394467=T CCC=OCCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1651.83396339=T CCC=OCNC=O 9206=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9207=T Molecule=T -1627.37615432=T CCC=OCOC=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
Properties=species:S:1:pos:R:3 pbc="F F F" -1577.79976873=T Molecule=T 9208=T CCC=OCOC=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
Properties=species:S:1:pos:R:3 9209=T Molecule=T pbc="F F F" -1647.17972566=T CCC=ONCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 9210=T Molecule=T -1581.03960011=T CCC=OOCC=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
Properties=species:S:1:pos:R:3 -1646.68650321=T Molecule=T pbc="F F F" 9211=T CNC=OCCC=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
Properties=species:S:1:pos:R:3 9212=T CNC=OCNC=O Molecule=T pbc="F F F" -1543.46307809=T
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
Properties=species:S:1:pos:R:3 9213=T CNC=OCOC=N Molecule=T -1518.65762878=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1469.16532945=T CNC=OCOC=O Molecule=T pbc="F F F" 9214=T
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
Properties=species:S:1:pos:R:3 CNC=ONCC=O Molecule=T pbc="F F F" -1532.13904221=T 9215=T
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
Properties=species:S:1:pos:R:3 9216=T CNC=OOCC=O Molecule=T -1468.45373371=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1580.31357166=T pbc="F F F" Molecule=T 9217=T COC=OCCC=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
Properties=species:S:1:pos:R:3 9218=T Molecule=T -1476.26559909=T pbc="F F F" COC=OCNC=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
Properties=species:S:1:pos:R:3 COC=OCOC=N 9219=T Molecule=T pbc="F F F" -1452.38258870=T
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
Properties=species:S:1:pos:R:3 -1402.59598743=T COC=OCOC=O Molecule=T pbc="F F F" 9220=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" COC=ONCC=O Molecule=T -1468.30626899=T 9221=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1567.39001414=T Molecule=T 9222=T OCC=OCCC=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
Properties=species:S:1:pos:R:3 -1463.17261402=T 9223=T Molecule=T OCC=OCNC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC=OCOC=N 9224=T Molecule=T -1433.28684805=T pbc="F F F"
O      -0.40311417       1.18147771      -0.55104597 
C      -0.18529765      -0.05844410       0.06156112 
C      -1.46891157      -0.87779396       0.03427758 
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H      -0.53724487      -2.47996920       1.17487986 
H      -3.14641068      -2.95623439      -1.08743459 
H      -5.14557231      -3.83977982      -0.47790797 
14
Properties=species:S:1:pos:R:3 -1383.60880592=T 9225=T Molecule=T OCC=OCOC=O pbc="F F F"
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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 
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H      -0.97871410      -2.81670623      -0.61461370 
H      -0.58371120      -2.52490442       1.08269593 
H      -3.20130567      -2.81556146      -1.18799157 
15
Properties=species:S:1:pos:R:3 9226=T OCC=ONCC=O Molecule=T pbc="F F F" -1459.01159873=T
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C      -0.18345498       0.23004864      -0.42203483 
C      -1.53507305      -0.48267517      -0.54467815 
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C      -3.02841044      -2.10103211       0.54939581 
C      -2.76999473      -3.58928925       0.35945310 
O      -3.39995042      -4.45633496       0.90310721 
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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
Properties=species:S:1:pos:R:3 9227=T -1391.78148924=T OCC=OOCC=O Molecule=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 -1648.91353432=T Molecule=T COCC=NCC#C pbc="F F F" 9228=T
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
Properties=species:S:1:pos:R:3 -1567.02543114=T Molecule=T pbc="F F F" 9229=T COCC=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
Properties=species:S:1:pos:R:3 9230=T Molecule=T -1537.39694405=T pbc="F F F" COCN=NCC#C
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C      -1.39739680      -0.41048828       0.25451722 
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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
Properties=species:S:1:pos:R:3 COCN=NCC#N -1455.61802752=T Molecule=T 9231=T pbc="F F F"
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O      -0.08403263      -0.10709531       0.15661349 
C      -1.38742622      -0.42451685       0.25065123 
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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
Properties=species:S:1:pos:R:3 -1532.00412768=T NCCO=NCC#C Molecule=T pbc="F F F" 9232=T
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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 
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H      -1.07666666       0.81590785      -1.46265015 
H       1.70480341      -0.21554420       0.94757757 
H       0.97870863      -1.83225072       0.89903622 
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H      -2.39263669       1.10728857       0.73465539 
H      -4.02196436      -0.49346201      -2.80535385 
15
Properties=species:S:1:pos:R:3 -1451.60322194=T NCCO=NCC#N Molecule=T pbc="F F F" 9233=T
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C      -0.11665163      -0.15637058      -0.12345687 
C       1.31605493      -0.66964515      -0.06193479 
O       1.38830984      -1.95379447       0.47496270 
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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 
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H      -3.02765931      -1.46379027       0.53234759 
H      -2.59673127       0.16230508       1.05321524 
17
Properties=species:S:1:pos:R:3 9234=T COCC=NCC=O Molecule=T -1626.09917256=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 9235=T -1514.62650795=T Molecule=T pbc="F F F" COCN=NCC=O
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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 
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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
Properties=species:S:1:pos:R:3 -1620.44280220=T 9236=T Molecule=T pbc="F F F" CCCOC#CC#C=T
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C      -0.00464953       0.02983141       0.04691924 
C       0.75842667      -0.50550224       1.27293103 
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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 
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H       0.67999169      -1.60192817       1.29846275 
H       2.58589632      -0.36611556       1.93133256 
H      -5.89225826      -2.20703799       0.03920112 
15
Properties=species:S:1:pos:R:3 -1533.86783080=T 9237=T Molecule=T pbc="F F F" CCCOC#CC#N=T
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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
Properties=species:S:1:pos:R:3 CCCCC#CC#C=T 9238=T Molecule=T pbc="F F F" -1808.66928751=T
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 
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H      -0.58580685       1.93778751      -0.84270374 
H      -0.70517992       1.85166162       0.91832871 
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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
Properties=species:S:1:pos:R:3 -1722.35410503=T Molecule=T 9239=T pbc="F F F" CCCCC#CC#N=T
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 
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H      -0.59296388       1.92743549      -0.84778579 
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H       2.78512522      -0.44043006      -0.39133373 
H       2.75630629      -0.48468078      -2.16158807 
H       2.33501305       1.00915718      -1.31114591 
16
Properties=species:S:1:pos:R:3 9240=T CCCOC#CC#C=T -1621.16381058=T pbc="F F F" Molecule=T
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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 
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H      -0.51561853       1.91407669       0.96406596 
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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
Properties=species:S:1:pos:R:3 9241=T -1533.79880476=T Molecule=T pbc="F F F" CCCOC#CC#N=T
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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 
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H       0.29152886      -0.06541565      -2.15059576 
H       2.55322378      -0.48236688      -0.53576004 
16
Properties=species:S:1:pos:R:3 COCCC#CC#C=T 9242=T Molecule=T pbc="F F F" -1612.69431528=T
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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 
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H      -0.31860078       1.89389607      -0.87526850 
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H       2.63005373      -1.18315187      -1.69295370 
H      -1.90214789      -6.18626608      -2.47084897 
15
Properties=species:S:1:pos:R:3 COCCC#CC#N=T 9243=T Molecule=T pbc="F F F" -1525.56023294=T
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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
Properties=species:S:1:pos:R:3 NCCOC#CC#N=T -1409.52243695=T Molecule=T 9244=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCOC#CC#C=T 9245=T -1433.88862963=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1345.73296188=T Molecule=T OCCOC#CC#N=T pbc="F F F" 9246=T
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
Properties=species:S:1:pos:R:3 CCCOC#CC=O Molecule=T pbc="F F F" 9247=T -1587.88886597=T
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
Properties=species:S:1:pos:R:3 CCCCC#CC=O 9248=T -1776.02938248=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9249=T CCCOC#CC=O Molecule=T pbc="F F F" -1588.43668174=T
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
Properties=species:S:1:pos:R:3 -1580.34431962=T COCCC#CC=O pbc="F F F" 9250=T Molecule=T
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
Properties=species:S:1:pos:R:3 OCCOC#CC=O Molecule=T pbc="F F F" -1400.89982934=T 9251=T
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
Properties=species:S:1:pos:R:3 9252=T -1897.72982392=T Molecule=T pbc="F F F" CC#CCCCCO=T
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
Properties=species:S:1:pos:R:3 CC#CCCOCO=T -1715.27579822=T Molecule=T 9253=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCCCC#CC=T Molecule=T 9254=T -2086.29516433=T
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
Properties=species:S:1:pos:R:3 9255=T Molecule=T pbc="F F F" CCCOCC#CC=T -1900.30386776=T
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
Properties=species:S:1:pos:R:3 9256=T -1893.94029423=T Molecule=T pbc="F F F" COCCCC#CC=T
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
Properties=species:S:1:pos:R:3 9257=T -1931.31726824=T Molecule=T pbc="F F F" CCCCOC=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1743.42524549=T 9258=T CN=COCCCO
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCOCCC#C=T -1890.55488065=T 9259=T
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
Properties=species:S:1:pos:R:3 CCCOCCC#N=T -1809.11983931=T 9260=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9261=T Molecule=T -1681.48566833=T CCCONCC#N=T
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
Properties=species:S:1:pos:R:3 -1699.70415074=T 9262=T CCCOOCC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9263=T Molecule=T pbc="F F F" -1617.20610836=T CCCOOCC#N=T
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
Properties=species:S:1:pos:R:3 CCCCCCC#C=T Molecule=T pbc="F F F" -2078.60754583=T 9264=T
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
Properties=species:S:1:pos:R:3 CCCCCCC#N=T Molecule=T pbc="F F F" 9265=T -1997.25847329=T
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
Properties=species:S:1:pos:R:3 CCCCNCC#N=T Molecule=T 9266=T pbc="F F F" -1869.82761538=T
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
Properties=species:S:1:pos:R:3 9267=T Molecule=T pbc="F F F" CCCCOCC#C=T -1887.35207232=T
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
Properties=species:S:1:pos:R:3 -1805.39368808=T CCCCOCC#N=T Molecule=T pbc="F F F" 9268=T
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
Properties=species:S:1:pos:R:3 9269=T Molecule=T pbc="F F F" CCCOCCC#C=T -1894.95874210=T
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
Properties=species:S:1:pos:R:3 9270=T -1813.65861530=T CCCOCCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9271=T CCNCCCC#N=T Molecule=T pbc="F F F" -1866.51562040=T
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
Properties=species:S:1:pos:R:3 -1888.53179012=T 9272=T Molecule=T pbc="F F F" COCCCCC#C=T
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
Properties=species:S:1:pos:R:3 -1807.34900758=T 9273=T Molecule=T COCCCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9274=T OCCOCCC#C=T Molecule=T -1707.53358639=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1623.96375783=T Molecule=T 9275=T pbc="F F F" OCCOCCC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1865.34531524=T Molecule=T CCCOCCC=O 9276=T
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
Properties=species:S:1:pos:R:3 CCCOCNC=O Molecule=T pbc="F F F" -1761.24839693=T 9277=T
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
Properties=species:S:1:pos:R:3 9278=T -1740.94532806=T Molecule=T pbc="F F F" CCCOCOC=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
Properties=species:S:1:pos:R:3 9279=T -1691.42981088=T pbc="F F F" CCCOCOC=O Molecule=T
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
Properties=species:S:1:pos:R:3 -1676.33130555=T pbc="F F F" Molecule=T 9280=T CCCOOCC=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
Properties=species:S:1:pos:R:3 9281=T -2053.43751352=T Molecule=T pbc="F F F" CCCCCCC=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
Properties=species:S:1:pos:R:3 -1949.80306969=T Molecule=T CCCCCNC=O pbc="F F F" 9282=T
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
Properties=species:S:1:pos:R:3 CCCCCOC=O -1880.48460869=T Molecule=T pbc="F F F" 9283=T
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
Properties=species:S:1:pos:R:3 9284=T -1864.38585326=T Molecule=T CCCCOCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 9285=T CCCOCCC=O Molecule=T pbc="F F F" -1869.76674696=T
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
Properties=species:S:1:pos:R:3 CCCOCNC=O 9286=T Molecule=T pbc="F F F" -1766.42974262=T
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
Properties=species:S:1:pos:R:3 9287=T -1744.10985832=T Molecule=T pbc="F F F" CCCOCOC=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
Properties=species:S:1:pos:R:3 pbc="F F F" -1694.88111296=T Molecule=T 9288=T CCCOCOC=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
Properties=species:S:1:pos:R:3 9289=T COCCCCC=O Molecule=T -1863.54561808=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCNC=O 9290=T Molecule=T pbc="F F F" -1760.28830745=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9291=T Molecule=T -1738.36124407=T COCCCOC=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
Properties=species:S:1:pos:R:3 9292=T -1688.96181614=T Molecule=T pbc="F F F" COCCCOC=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 
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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 
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H      -1.25588978      -1.95558706       1.79028684 
H      -2.68829648      -2.31239847       0.79536139 
H       0.64740944      -2.79430321       1.31182177 
18
Properties=species:S:1:pos:R:3 -1680.23566947=T 9293=T Molecule=T pbc="F F F" OCCOCCC=O
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C      -0.14191735       0.29308803      -0.40581685 
C      -1.49469128      -0.43451291      -0.41334426 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1577.97672640=T 9294=T OCCOCNC=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
Properties=species:S:1:pos:R:3 OCCOCOC=N Molecule=T pbc="F F F" -1555.87145033=T 9295=T
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
Properties=species:S:1:pos:R:3 9296=T -1506.14822752=T Molecule=T OCCOCOC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1643.04632079=T Molecule=T 9297=T COC=NCCC#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
Properties=species:S:1:pos:R:3 -1561.31509497=T 9298=T Molecule=T COC=NCCC#N pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1704.93255964=T CCN=CNCC=O Molecule=T pbc="F F F" 9299=T
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
Properties=species:S:1:pos:R:3 9300=T COC=NCCC=O Molecule=T pbc="F F F" -1618.02375320=T
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
Properties=species:S:1:pos:R:3 -1928.32404808=T Molecule=T 9301=T pbc="F F F" CCCCN=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
Properties=species:S:1:pos:R:3 -1741.74603015=T COC=NCCCO Molecule=T pbc="F F F" 9302=T
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
Properties=species:S:1:pos:R:3 -1632.11887089=T Molecule=T CCCN=CNC#N pbc="F F F" 9303=T
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
Properties=species:S:1:pos:R:3 9304=T -1446.84544515=T Molecule=T pbc="F F F" NC=NCCOC#N=T
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
Properties=species:S:1:pos:R:3 9305=T Molecule=T CCCN=CNC=O pbc="F F F" -1697.77079407=T
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
Properties=species:S:1:pos:R:3 -1512.61847765=T 9306=T Molecule=T NCC=O=NCCO pbc="F F F"
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
Properties=species:S:1:pos:R:3 9307=T Molecule=T CCCN=CCOC pbc="F F F" -1934.36633675=T
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 
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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
Properties=species:S:1:pos:R:3 9308=T -1748.31668180=T Molecule=T pbc="F F F" COCC=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
Properties=species:S:1:pos:R:3 -1776.48934692=T CCCCC=OC#C=T Molecule=T 9309=T pbc="F F F"
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 
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H      -3.22038554      -6.27926157      -0.00107169 
17
Properties=species:S:1:pos:R:3 -1689.76816581=T 9310=T Molecule=T pbc="F F F" CCCCC=OC#N=T
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C       0.00406173       0.01502523       0.00205572 
C      -1.43832941      -0.50227691       0.01304701 
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H      -1.96715682      -0.12090935       0.89413735 
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H      -1.00727445      -2.45705436      -0.87153724 
H      -0.99084429      -2.46592605       0.86930828 
17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCNC=NC#N=T 9311=T -1635.58460569=T
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C      -0.02972708      -0.00919145       0.06061650 
C      -1.46465583      -0.51682704      -0.07025217 
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C      -2.53372829      -4.09742241      -0.02622024 
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H      -4.57126745      -2.73739905       0.23012923 
17
Properties=species:S:1:pos:R:3 -1669.63640702=T Molecule=T 9312=T pbc="F F F" CCCNC=OC#C=T
C       0.00980531       1.46450466      -0.14343642 
C      -0.14914859      -0.05757780      -0.12359247 
C      -1.48961470      -0.49115558       0.48413452 
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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 
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H      -0.08429763      -0.45866170      -1.14119130 
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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
Properties=species:S:1:pos:R:3 9313=T pbc="F F F" Molecule=T CCCOC=OC#C=T -1602.62969091=T
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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 
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H       1.79718232      -0.13344202       1.30538299 
H       0.27519304      -0.16309813       2.19873998 
H       1.40785323      -6.22259089       2.19594563 
15
Properties=species:S:1:pos:R:3 9314=T CCCOC=OC#N=T Molecule=T pbc="F F F" -1515.21448432=T
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 
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C      -2.57166759      -4.00345995       0.00579141 
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H       1.12385301       1.76104209       0.00030479 
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H      -2.02584255      -0.17565084       0.90476891 
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16
Properties=species:S:1:pos:R:3 -1562.44523953=T CCNCC=OC#N=T 9315=T Molecule=T pbc="F F F"
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 
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H       1.24199950      -2.48407997      -0.44253198 
H      -0.27155040      -2.33479471      -1.31669228 
16
Properties=species:S:1:pos:R:3 9316=T -1581.76813861=T Molecule=T pbc="F F F" CCOCC=OC#C=T
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C      -0.02723277      -0.04509407       0.00232859 
O      -1.37615855      -0.47932776       0.01242870 
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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 
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H      -1.02619341      -2.33778821       0.88203464 
H      -3.53558146      -5.93525453       0.00312972 
15
Properties=species:S:1:pos:R:3 9317=T CCOCC=OC#N=T Molecule=T pbc="F F F" -1494.50039675=T
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C      -0.02090574      -0.03513921       0.00195887 
O      -1.36890678      -0.48682611       0.01278335 
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C      -2.94811874      -2.26367823       0.01828563 
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H      -1.00419668      -2.34603847       0.88124711 
16
Properties=species:S:1:pos:R:3 -1582.16974467=T Molecule=T pbc="F F F" COCCC=OC#C=T 9318=T
C       0.07859731       1.34325627       0.00804416 
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C      -1.31644015      -0.54302201       0.01126510 
C      -1.25298362      -2.06349717       0.00300041 
C      -2.62158717      -2.71203643       0.01233683 
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C      -2.62041352      -4.16707558       0.00426861 
C      -2.60002447      -5.37052195      -0.00242373 
H       1.13590106       1.61873508      -0.00021974 
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H      -0.70128909      -2.41956024      -0.87644414 
H      -0.68537891      -2.42830837       0.86864602 
H      -2.60070156      -6.43365830      -0.00735532 
15
Properties=species:S:1:pos:R:3 -1494.94718349=T COCCC=OC#N=T Molecule=T pbc="F F F" 9319=T
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C      -1.32059923      -0.53340444       0.01182069 
C      -1.25296411      -2.05504553       0.00333681 
C      -2.61120990      -2.70437225       0.01299291 
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C      -2.58944529      -4.18587858       0.00452852 
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H       1.14249427       1.61343636      -0.00091517 
H      -0.40290002       1.78565574      -0.87740857 
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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
Properties=species:S:1:pos:R:3 -1586.71667828=T 9321=T Molecule=T pbc="F F F" OCCCC=OC#C=T
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C       0.03948763      -0.00337888       0.00172752 
C      -1.40260786      -0.49262960       0.01269322 
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C      -2.92361463      -2.53464343       0.01629514 
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C      -3.05318242      -3.98506864       0.00963519 
C      -3.14123334      -5.18556886       0.00400936 
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H      -1.92754989      -0.08199271      -0.85534833 
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H      -0.97902609      -2.45836189       0.86959346 
H      -3.23862291      -6.24415153      -0.00036080 
15
Properties=species:S:1:pos:R:3 9322=T -1499.83485475=T OCCCC=OC#N=T Molecule=T pbc="F F F"
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C       0.04196831       0.00288277       0.00168211 
C      -1.39993444      -0.48951790       0.01286382 
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C      -2.90460220      -2.53289797       0.01649521 
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H      -0.97031868      -2.45842607       0.86947857 
15
Properties=species:S:1:pos:R:3 9323=T Molecule=T -1448.06406854=T pbc="F F F" OCCNC=NC#N=T
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 
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H      -1.57783209      -1.48744505       0.32582907 
H      -1.94028244       0.09964700       1.00878587 
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H      -4.84806219      -1.80236990      -1.07261482 
15
Properties=species:S:1:pos:R:3 OCCNC=OC#C=T Molecule=T pbc="F F F" 9324=T -1481.85545344=T
O       0.13377043       1.23250713      -0.42995547 
C      -0.13867965      -0.09573551       0.00267456 
C      -1.63177038      -0.17083733       0.28594471 
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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 
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H       0.12750781      -0.82917431      -0.77231147 
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H      -4.97075413       0.64363121      -4.51440798 
14
Properties=species:S:1:pos:R:3 OCCOC=OC#C=T Molecule=T pbc="F F F" -1414.13588657=T 9325=T
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C      -1.40998206      -0.56184123       0.04663314 
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C      -3.37246063      -0.58342695      -1.27501260 
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H      -1.39384137      -1.65387942       0.11787690 
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H      -4.97350922       0.57867000      -4.41353027 
13
Properties=species:S:1:pos:R:3 -1326.08689542=T Molecule=T pbc="F F F" 9326=T OCCOC=OC#N=T
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18
Properties=species:S:1:pos:R:3 pbc="F F F" CCCCC=OC=O Molecule=T 9327=T -1745.62466617=T
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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 
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H      -2.09455340      -4.65749287      -0.00236856 
18
Properties=species:S:1:pos:R:3 CCCNC=NC=O 9328=T Molecule=T -1695.09634871=T pbc="F F F"
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C      -0.03206157      -0.01098462       0.08492745 
C      -1.46256063      -0.51597394      -0.09323157 
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17
Properties=species:S:1:pos:R:3 -1640.68500265=T CCCNC=OC=O 9329=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC=OC=O Molecule=T 9330=T pbc="F F F" -1575.72773246=T
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
Properties=species:S:1:pos:R:3 9331=T CCOCC=OC=O -1555.36756023=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1555.80556184=T Molecule=T COCCC=OC=O pbc="F F F" 9332=T
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
Properties=species:S:1:pos:R:3 OCCCC=OC=O Molecule=T pbc="F F F" 9333=T -1555.77355885=T
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
Properties=species:S:1:pos:R:3 9334=T -1507.72453130=T Molecule=T pbc="F F F" OCCNC=NC=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
Properties=species:S:1:pos:R:3 9335=T -1458.68529381=T Molecule=T pbc="F F F" OCCNC=OC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 9336=T Molecule=T -1387.27283371=T OCCOC=OC=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
Properties=species:S:1:pos:R:3 CCC=OCCCO=T 9337=T Molecule=T -1873.71440903=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=OCCOC=T Molecule=T 9338=T pbc="F F F" -1869.50570302=T
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
Properties=species:S:1:pos:R:3 9339=T CCC=ONCCO=T Molecule=T pbc="F F F" -1768.80674849=T
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
Properties=species:S:1:pos:R:3 9340=T -1703.94423222=T CCC=OOCCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCC=OCC=T 9341=T Molecule=T pbc="F F F" -2063.39734381=T
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
Properties=species:S:1:pos:R:3 CCCCC=OCO=T 9342=T -1876.41771982=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1954.64305023=T CCCCC=ONC=T 9343=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 9344=T CCCCC=OOC=T -1889.08462596=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCNC=OCC=T Molecule=T 9345=T -1956.48792806=T
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
Properties=species:S:1:pos:R:3 -1762.10557487=T Molecule=T pbc="F F F" 9346=T CCCNC=OCO=T
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20
Properties=species:S:1:pos:R:3 -1840.79588979=T CCCNC=ONC=T Molecule=T pbc="F F F" 9347=T
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19
Properties=species:S:1:pos:R:3 9348=T Molecule=T -1777.92697111=T pbc="F F F" CCCNC=OOC=T
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20
Properties=species:S:1:pos:R:3 9349=T Molecule=T pbc="F F F" -1892.29119935=T CCCOC=OCC=T
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19
Properties=species:S:1:pos:R:3 -1768.57268746=T CCCOC=OCN=T 9350=T Molecule=T pbc="F F F"
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18
Properties=species:S:1:pos:R:3 CCCOC=OCO=T -1698.57337868=T 9351=T Molecule=T pbc="F F F"
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19
Properties=species:S:1:pos:R:3 9352=T Molecule=T pbc="F F F" -1779.03264280=T CCCOC=ONC=T
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19
Properties=species:S:1:pos:R:3 9353=T -1762.54420399=T Molecule=T CCNCC=OOC=T pbc="F F F"
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20
Properties=species:S:1:pos:R:3 -1868.72194369=T CCOCC=OCC=T Molecule=T pbc="F F F" 9354=T
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18
Properties=species:S:1:pos:R:3 -1674.68597572=T CCOCC=OCO=T Molecule=T pbc="F F F" 9355=T
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19
Properties=species:S:1:pos:R:3 -1762.84415351=T Molecule=T 9356=T pbc="F F F" CCOCC=ONC=T
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18
Properties=species:S:1:pos:R:3 CCOCC=OOC=T 9357=T Molecule=T pbc="F F F" -1694.11115884=T
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19
Properties=species:S:1:pos:R:3 9358=T CNC=OCCCO=T Molecule=T pbc="F F F" -1764.88481431=T
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19
Properties=species:S:1:pos:R:3 -1760.82608306=T 9359=T CNC=OCCOC=T Molecule=T pbc="F F F"
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18
Properties=species:S:1:pos:R:3 CNC=ONCCO=T -1653.24585969=T Molecule=T pbc="F F F" 9360=T
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17
Properties=species:S:1:pos:R:3 CNC=OOCCO=T -1590.69006824=T Molecule=T pbc="F F F" 9361=T
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18
Properties=species:S:1:pos:R:3 9362=T COC=OCCCO=T pbc="F F F" -1699.33454766=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1589.95337212=T Molecule=T 9363=T pbc="F F F" COC=ONCCO=T
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
Properties=species:S:1:pos:R:3 COCCC=OCO=T -1675.93220953=T 9364=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCC=OOC=T -1695.00724237=T 9365=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9366=T -1580.11151361=T Molecule=T NCC=OOCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCC=OCO=T 9367=T Molecule=T pbc="F F F" -1680.15409323=T
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
Properties=species:S:1:pos:R:3 OCCNC=OCO=T Molecule=T pbc="F F F" 9368=T -1582.28897147=T
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
Properties=species:S:1:pos:R:3 OCCOC=OCO=T -1515.29292301=T Molecule=T pbc="F F F" 9369=T
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
Properties=species:S:1:pos:R:3 9370=T Molecule=T CCCOCC=NC pbc="F F F" -1935.67281147=T
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
Properties=species:S:1:pos:R:3 9371=T Molecule=T CN=CCOCCO pbc="F F F" -1747.69105486=T
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
Properties=species:S:1:pos:R:3 9372=T Molecule=T pbc="F F F" CCCCCOC#C=T -1889.93615631=T
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
Properties=species:S:1:pos:R:3 9373=T CCCCCOC#N=T Molecule=T -1808.53437297=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1683.20567178=T Molecule=T 9374=T CCNCCOC#N=T
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
Properties=species:S:1:pos:R:3 -1700.05681106=T 9375=T CCOCCOC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCOC#N=T -1618.01685059=T Molecule=T pbc="F F F" 9376=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCCCCC#C=T Molecule=T -2079.31412149=T 9377=T
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
Properties=species:S:1:pos:R:3 -1998.02528986=T 9378=T Molecule=T pbc="F F F" CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 9379=T CCCCCNC#N=T -1873.23059923=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1892.13996957=T 9380=T pbc="F F F" CCCCCOC#C=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1809.23592856=T CCCCCOC#N=T Molecule=T 9381=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCNCCC#N=T Molecule=T pbc="F F F" 9382=T -1870.04661618=T
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
Properties=species:S:1:pos:R:3 -1887.10483359=T Molecule=T pbc="F F F" CCCOCCC#C=T 9383=T
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
Properties=species:S:1:pos:R:3 9384=T CCCOCCC#N=T Molecule=T pbc="F F F" -1804.38214281=T
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
Properties=species:S:1:pos:R:3 9385=T -1684.32389366=T Molecule=T pbc="F F F" CCNCCOC#N=T
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
Properties=species:S:1:pos:R:3 9386=T Molecule=T pbc="F F F" CCOCCCC#C=T -1890.03530281=T
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
Properties=species:S:1:pos:R:3 -1808.21057809=T 9387=T Molecule=T CCOCCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1683.62359309=T 9388=T CCOCCNC#N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCOCCOC#C=T Molecule=T -1700.00347276=T pbc="F F F" 9389=T
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
Properties=species:S:1:pos:R:3 -1615.51622536=T CCOCCOC#N=T Molecule=T pbc="F F F" 9390=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1884.95875120=T Molecule=T COCCCCC#C=T 9391=T
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
Properties=species:S:1:pos:R:3 -1803.30345404=T COCCCCC#N=T Molecule=T 9392=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9393=T COCCCNC#N=T pbc="F F F" -1680.83054844=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1697.89190340=T COCCCOC#C=T 9394=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9395=T Molecule=T pbc="F F F" -1614.57935372=T COCCCOC#N=T
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 
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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 
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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
Properties=species:S:1:pos:R:3 9396=T Molecule=T pbc="F F F" NCCCCOC#N=T -1683.77858793=T
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 
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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
Properties=species:S:1:pos:R:3 9397=T OCCCCOC#C=T Molecule=T pbc="F F F" -1702.56057384=T
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
Properties=species:S:1:pos:R:3 OCCCCOC#N=T Molecule=T -1619.52412834=T pbc="F F F" 9398=T
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
Properties=species:S:1:pos:R:3 -1864.76361396=T CCCCCOC=O Molecule=T pbc="F F F" 9399=T
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
Properties=species:S:1:pos:R:3 -1677.20479873=T 9400=T Molecule=T pbc="F F F" CCOCCOC=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
Properties=species:S:1:pos:R:3 -2054.22754794=T 9401=T Molecule=T pbc="F F F" CCCCCCC=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
Properties=species:S:1:pos:R:3 9402=T CCCCCOC=O Molecule=T pbc="F F F" -1871.61601736=T
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
Properties=species:S:1:pos:R:3 9403=T -1947.33632997=T CCCCNCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCCC=O -1864.92488389=T Molecule=T pbc="F F F" 9404=T
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
Properties=species:S:1:pos:R:3 -1865.56682608=T CCOCCCC=O Molecule=T pbc="F F F" 9405=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9406=T CCOCCOC=O -1679.14003793=T
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
Properties=species:S:1:pos:R:3 9407=T Molecule=T CNCCCOC=O pbc="F F F" -1757.38795868=T
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
Properties=species:S:1:pos:R:3 -1859.95438139=T COCCCCC=O 9408=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 9409=T Molecule=T -1677.49470811=T COCCCOC=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 
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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
Properties=species:S:1:pos:R:3 9410=T -1753.43653155=T Molecule=T pbc="F F F" COCCNCC=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
Properties=species:S:1:pos:R:3 9411=T pbc="F F F" Molecule=T -1681.90609967=T OCCCCOC=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
Properties=species:S:1:pos:R:3 CCCOCCCO=T 9412=T Molecule=T -1984.14038784=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOOCCO=T -1799.01505433=T 9413=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9414=T -2172.18991547=T Molecule=T CCCCCCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCOC=T -2167.60156623=T 9415=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCOCCO=T Molecule=T pbc="F F F" 9416=T -1987.11541023=T
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T Molecule=T pbc="F F F" -1988.13511312=T 9417=T
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
Properties=species:S:1:pos:R:3 9418=T CCCOCCOC=T -1983.85047846=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T 9419=T -2361.47940182=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9420=T -2173.50956788=T CCCCCCCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 9421=T CCCCCCOC=T -2171.23233602=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCOCC=T 9422=T Molecule=T pbc="F F F" -2177.63418762=T
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
Properties=species:S:1:pos:R:3 CCCCCOCO=T 9423=T -1990.61189299=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2174.46965737=T CCCOCCCC=T 9424=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T 9425=T Molecule=T -1986.99555592=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2172.38758095=T CCOCCCCC=T Molecule=T pbc="F F F" 9426=T
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
Properties=species:S:1:pos:R:3 CCOCCCCO=T pbc="F F F" Molecule=T -1983.56809920=T 9427=T
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
Properties=species:S:1:pos:R:3 CCOCCCOC=T 9428=T Molecule=T pbc="F F F" -1980.13624991=T
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
Properties=species:S:1:pos:R:3 9429=T CCOCCOCC=T -1986.68682126=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCOCCOCO=T pbc="F F F" Molecule=T -1801.21259249=T 9430=T
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
Properties=species:S:1:pos:R:3 COCCCCCO=T Molecule=T pbc="F F F" -1981.81985782=T 9431=T
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
Properties=species:S:1:pos:R:3 COCCCCCO=T 9432=T -1979.67126540=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCCOC=T Molecule=T 9433=T pbc="F F F" -1977.32124244=T
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
Properties=species:S:1:pos:R:3 -1796.68197412=T COCCCOCO=T 9434=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCCOCO=T 9435=T Molecule=T -1801.04441995=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9436=T CC1CCC1=OC#C=T -1641.49009730=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1558.54715071=T 9437=T Molecule=T pbc="F F F" CC1CCC1=OC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1535.31988771=T 9438=T CC1CNC1=OC#C=T
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
Properties=species:S:1:pos:R:3 CC1CNC1=OC#N=T Molecule=T pbc="F F F" -1452.05502876=T 9439=T
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
Properties=species:S:1:pos:R:3 CC1COC1=NC#C=T -1519.36545946=T Molecule=T pbc="F F F" 9440=T
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
Properties=species:S:1:pos:R:3 CC1COC1=NC#N=T pbc="F F F" Molecule=T -1435.60298550=T 9441=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9442=T CC1COC1=OC#C=T -1470.41909337=T
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
Properties=species:S:1:pos:R:3 9443=T CC1COC1=OC#N=T Molecule=T pbc="F F F" -1385.79693144=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1NCC1=OC#C=T Molecule=T -1515.95055293=T 9444=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9445=T Molecule=T -1432.02806406=T CC1NCC1=OC#N=T
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
Properties=species:S:1:pos:R:3 9446=T -1450.77177190=T Molecule=T pbc="F F F" CC1OCC1=OC#C=T
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
Properties=species:S:1:pos:R:3 9447=T -1365.85342549=T CC1OCC1=OC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1CNC1=NC#N=T Molecule=T -1375.32379840=T pbc="F F F" 9448=T
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
Properties=species:S:1:pos:R:3 -1411.26314822=T NC1CNC1=OC#C=T Molecule=T pbc="F F F" 9449=T
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
Properties=species:S:1:pos:R:3 9450=T pbc="F F F" Molecule=T NC1COC1=NC#C=T -1395.60490444=T
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
Properties=species:S:1:pos:R:3 NC1COC1=NC#N=T Molecule=T 9451=T pbc="F F F" -1310.98148748=T
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
Properties=species:S:1:pos:R:3 NC1COC1=OC#C=T pbc="F F F" Molecule=T -1346.26446240=T 9452=T
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
Properties=species:S:1:pos:R:3 NC1COC1=OC#N=T -1260.74056936=T Molecule=T pbc="F F F" 9453=T
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
Properties=species:S:1:pos:R:3 9454=T pbc="F F F" Molecule=T OC1CCC1=OC#C=T -1453.29687000=T
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
Properties=species:S:1:pos:R:3 9455=T OC1CCC1=OC#N=T Molecule=T pbc="F F F" -1368.89433638=T
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
Properties=species:S:1:pos:R:3 9456=T -1394.64104989=T Molecule=T pbc="F F F" OC1CNC1=NC#C=T
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
Properties=species:S:1:pos:R:3 -1310.76185917=T 9457=T Molecule=T OC1CNC1=NC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9458=T Molecule=T pbc="F F F" -1346.49601339=T OC1CNC1=OC#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9459=T -1330.74929078=T OC1COC1=NC#C=T
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
Properties=species:S:1:pos:R:3 -1245.54856511=T OC1COC1=NC#N=T Molecule=T 9460=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1280.89429097=T 9461=T OC1COC1=OC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1COC1=OC#N=T Molecule=T pbc="F F F" -1194.59416872=T 9462=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CCC1=OC=O 9463=T -1618.94681963=T
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
Properties=species:S:1:pos:R:3 9464=T Molecule=T CC1CNC1=OC=O pbc="F F F" -1511.84224844=T
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
Properties=species:S:1:pos:R:3 9465=T CC1COC1=NC=O Molecule=T -1496.25052066=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC1=OC=O 9466=T Molecule=T pbc="F F F" -1446.64401461=T
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
Properties=species:S:1:pos:R:3 -1494.19291711=T 9467=T Molecule=T pbc="F F F" CC1NCC1=OC=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
Properties=species:S:1:pos:R:3 -1427.16549318=T CC1OCC1=OC=O Molecule=T 9468=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9469=T OC1CCC1=OC=O Molecule=T pbc="F F F" -1432.60411775=T
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
Properties=species:S:1:pos:R:3 9470=T Molecule=T OC1CNC1=NC=O pbc="F F F" -1373.94014002=T
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
Properties=species:S:1:pos:R:3 OC1CNC1=OC=O -1326.05426493=T 9471=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9472=T -1309.90279871=T Molecule=T OC1COC1=NC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 9473=T -1260.07980189=T Molecule=T pbc="F F F" OC1COC1=OC=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
Properties=species:S:1:pos:R:3 -1757.01647307=T CC1CCC1OC#C=T Molecule=T pbc="F F F" 9474=T
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
Properties=species:S:1:pos:R:3 CC1CCC1OC#N=T Molecule=T pbc="F F F" -1675.26014689=T 9475=T
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
Properties=species:S:1:pos:R:3 9476=T Molecule=T pbc="F F F" -1613.44858166=T CC1NCC1NC#N=T
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
Properties=species:S:1:pos:R:3 CC1NCC1OC#N=T Molecule=T 9477=T pbc="F F F" -1549.49407160=T
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
Properties=species:S:1:pos:R:3 CC1OCC1NC#N=T 9478=T Molecule=T pbc="F F F" -1548.77306322=T
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
Properties=species:S:1:pos:R:3 9479=T Molecule=T pbc="F F F" CC1OCC1OC#C=T -1567.81923062=T
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
Properties=species:S:1:pos:R:3 -1484.71062153=T CC1OCC1OC#N=T Molecule=T pbc="F F F" 9480=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9481=T Molecule=T CC1CCC1CC#C=T -1942.40598807=T
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
Properties=species:S:1:pos:R:3 9482=T CC1CCC1CC#N=T Molecule=T pbc="F F F" -1861.12845161=T
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
Properties=species:S:1:pos:R:3 9483=T -1736.77490013=T Molecule=T pbc="F F F" CC1CCC1NC#N=T
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
Properties=species:S:1:pos:R:3 CC1CCC1OC#C=T -1756.74099642=T Molecule=T pbc="F F F" 9484=T
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
Properties=species:S:1:pos:R:3 -1674.06599637=T Molecule=T pbc="F F F" 9485=T CC1CCC1OC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9486=T CC1CNC1CC#N=T -1735.87505155=T
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
Properties=species:S:1:pos:R:3 -1753.81052720=T 9487=T CC1COC1CC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9488=T Molecule=T CC1COC1CC#N=T pbc="F F F" -1670.92217393=T
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
Properties=species:S:1:pos:R:3 -1612.62717177=T 9489=T Molecule=T pbc="F F F" CC1NCC1NC#N=T
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
Properties=species:S:1:pos:R:3 9490=T CC1NCC1OC#N=T -1547.81109120=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9491=T CC1OCC1CC#C=T Molecule=T pbc="F F F" -1754.47066716=T
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
Properties=species:S:1:pos:R:3 -1672.02721810=T 9492=T Molecule=T pbc="F F F" CC1OCC1CC#N=T
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
Properties=species:S:1:pos:R:3 CC1OCC1NC#N=T 9493=T Molecule=T pbc="F F F" -1547.87823472=T
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
Properties=species:S:1:pos:R:3 9494=T pbc="F F F" Molecule=T CC1OCC1OC#C=T -1567.84370349=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OCC1OC#N=T Molecule=T 9495=T -1483.76810230=T
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
Properties=species:S:1:pos:R:3 CN1CCC1CC#N=T pbc="F F F" Molecule=T -1733.62229256=T 9496=T
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 
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H      -1.86835022      -1.01888147      -0.38015051 
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H       2.75647070      -0.19459087       0.72161556 
H       2.50544722      -1.61384276       1.75048847 
16
Properties=species:S:1:pos:R:3 NC1CCC1OC#N=T -1551.17767950=T Molecule=T pbc="F F F" 9497=T
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
Properties=species:S:1:pos:R:3 9498=T NC1CCC1NC#N=T -1615.61474435=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 9499=T -1553.87848026=T Molecule=T NC1CCC1OC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9500=T Molecule=T OC1CCC1OC#C=T -1572.71129444=T
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
Properties=species:S:1:pos:R:3 9501=T Molecule=T OC1CCC1OC#N=T pbc="F F F" -1488.86912678=T
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
Properties=species:S:1:pos:R:3 9502=T -1732.05791145=T Molecule=T pbc="F F F" CC1CCC1OC=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
Properties=species:S:1:pos:R:3 9503=T Molecule=T CC1NCC1OC=O pbc="F F F" -1605.87830743=T
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
Properties=species:S:1:pos:R:3 CC1OCC1OC=O Molecule=T pbc="F F F" 9504=T -1544.14957345=T
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
Properties=species:S:1:pos:R:3 CC1CCC1CC=O Molecule=T -1917.87287787=T pbc="F F F" 9505=T
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
Properties=species:S:1:pos:R:3 9506=T pbc="F F F" Molecule=T -1732.49716808=T CC1CCC1OC=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9507=T CC1COC1CC=O -1728.48863759=T
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
Properties=species:S:1:pos:R:3 9508=T -1729.13873740=T Molecule=T pbc="F F F" CC1OCC1CC=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
Properties=species:S:1:pos:R:3 -1543.83142615=T 9509=T Molecule=T CC1OCC1OC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1789.46373270=T Molecule=T 9510=T pbc="F F F" CN1CCC1CC=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
Properties=species:S:1:pos:R:3 9511=T OC1CCC1OC=O Molecule=T pbc="F F F" -1548.40157761=T
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
Properties=species:S:1:pos:R:3 -1739.10233275=T Molecule=T CC1COCCC1=O pbc="F F F" 9512=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1633.45860361=T 9513=T CC1COCNC1=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
Properties=species:S:1:pos:R:3 9514=T Molecule=T pbc="F F F" CC1COCOC1=N -1618.95497725=T
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 
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H       0.44950198      -1.34590882      -1.73779185 
H       1.40820543       0.17383104      -1.77922856 
H       1.80473944      -1.23699909       2.45010563 
16
Properties=species:S:1:pos:R:3 9515=T pbc="F F F" Molecule=T -1568.61052006=T CC1COCOC1=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 
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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
Properties=species:S:1:pos:R:3 -1611.83839236=T 9516=T Molecule=T pbc="F F F" CC1CONCC1=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 
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 9517=T Molecule=T -1549.87622486=T CC1COOCC1=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9518=T CCC1CCCC1=O -1924.97377502=T
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
Properties=species:S:1:pos:R:3 9519=T -1819.42291728=T Molecule=T pbc="F F F" CCC1CCNC1=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
Properties=species:S:1:pos:R:3 9520=T CCC1CCOC1=N Molecule=T pbc="F F F" -1804.56600309=T
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
Properties=species:S:1:pos:R:3 CCC1CCOC1=O Molecule=T 9521=T pbc="F F F" -1755.56692620=T
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
Properties=species:S:1:pos:R:3 -1800.03789476=T pbc="F F F" Molecule=T CCC1CNCC1=O 9522=T
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
Properties=species:S:1:pos:R:3 -1737.34467873=T CCC1COCC1=O Molecule=T pbc="F F F" 9523=T
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
Properties=species:S:1:pos:R:3 9524=T -1633.46362368=T Molecule=T pbc="F F F" CCC1NCOC1=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
Properties=species:S:1:pos:R:3 9525=T CCC1OCCC1=O Molecule=T pbc="F F F" -1739.78318053=T
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
Properties=species:S:1:pos:R:3 -1633.48495901=T 9526=T Molecule=T pbc="F F F" CCC1OCNC1=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
Properties=species:S:1:pos:R:3 -1618.76609690=T 9527=T Molecule=T pbc="F F F" CCC1OCOC1=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
Properties=species:S:1:pos:R:3 -1568.41285458=T pbc="F F F" Molecule=T 9528=T CCC1OCOC1=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
Properties=species:S:1:pos:R:3 CNC1CCOC1=N -1676.07653671=T Molecule=T 9529=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNC1CCOC1=O -1626.77688278=T Molecule=T pbc="F F F" 9530=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1731.75043181=T Molecule=T COC1CCCC1=O 9531=T
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
Properties=species:S:1:pos:R:3 -1625.95108032=T Molecule=T 9532=T pbc="F F F" COC1CCNC1=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
Properties=species:S:1:pos:R:3 9533=T pbc="F F F" Molecule=T -1611.15817210=T COC1CCOC1=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
Properties=species:S:1:pos:R:3 -1561.33203773=T 9534=T Molecule=T pbc="F F F" COC1CCOC1=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
Properties=species:S:1:pos:R:3 9535=T NC1COCOC1=N Molecule=T pbc="F F F" -1497.73207052=T
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
Properties=species:S:1:pos:R:3 9536=T NC1COCOC1=O Molecule=T pbc="F F F" -1447.15417981=T
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
Properties=species:S:1:pos:R:3 9537=T -1553.51891733=T Molecule=T pbc="F F F" OCC1OCCC1=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
Properties=species:S:1:pos:R:3 -1447.72897848=T OCC1OCNC1=O Molecule=T pbc="F F F" 9538=T
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
Properties=species:S:1:pos:R:3 OCC1OCOC1=N Molecule=T pbc="F F F" 9539=T -1433.30065326=T
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
Properties=species:S:1:pos:R:3 -1382.41277287=T OCC1OCOC1=O Molecule=T pbc="F F F" 9540=T
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
Properties=species:S:1:pos:R:3 CC1COCCC1O=T -1850.42753263=T Molecule=T pbc="F F F" 9541=T
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
Properties=species:S:1:pos:R:3 CC1COOCC1O=T 9542=T Molecule=T pbc="F F F" -1665.46221404=T
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
Properties=species:S:1:pos:R:3 CC1CCC1CCO=T -2035.67836803=T Molecule=T 9543=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1853.91523026=T CC1CCC1OCO=T 9544=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC1CCO=T 9545=T Molecule=T pbc="F F F" -1852.85599428=T
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
Properties=species:S:1:pos:R:3 9546=T CC1OCC1CCO=T Molecule=T pbc="F F F" -1848.69497899=T
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
Properties=species:S:1:pos:R:3 9547=T CC1OCC1OCO=T pbc="F F F" -1666.30558676=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCC1CCCC1C=T -2223.14305684=T Molecule=T pbc="F F F" 9548=T
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
Properties=species:S:1:pos:R:3 CCC1CCCC1O=T -2037.65941543=T Molecule=T pbc="F F F" 9549=T
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
Properties=species:S:1:pos:R:3 CCC1CCOC1C=T 9550=T -2036.35043068=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9551=T -2038.81905293=T Molecule=T pbc="F F F" CCC1COCC1C=T
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
Properties=species:S:1:pos:R:3 CCC1COCC1O=T 9552=T Molecule=T -1852.17326397=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OCCC1C=T 9553=T Molecule=T pbc="F F F" -2040.60368986=T
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
Properties=species:S:1:pos:R:3 CCC1OCCC1O=T pbc="F F F" Molecule=T 9554=T -1854.45363338=T
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
Properties=species:S:1:pos:R:3 9555=T CCC1OCOC1C=T pbc="F F F" -1852.35084915=T Molecule=T
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
Properties=species:S:1:pos:R:3 COC1CCCC1C=T Molecule=T pbc="F F F" -2033.49149754=T 9556=T
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
Properties=species:S:1:pos:R:3 -1849.69773912=T Molecule=T pbc="F F F" 9557=T COC1CCCC1O=T
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
Properties=species:S:1:pos:R:3 9558=T COC1CCOC1C=T Molecule=T pbc="F F F" -1845.83479083=T
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
Properties=species:S:1:pos:R:3 9559=T -1668.25086612=T Molecule=T OCC1OCCC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9560=T CC1CC1C#CC#C=T Molecule=T pbc="F F F" -1659.75376040=T
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
Properties=species:S:1:pos:R:3 9561=T Molecule=T CC1CC1C#CC#N=T pbc="F F F" -1577.17414179=T
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
Properties=species:S:1:pos:R:3 9562=T CC1CC1C#NC#C=T Molecule=T pbc="F F F" -1577.11515590=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9563=T Molecule=T -1493.13681868=T CC1CC1C#NC#N=T
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
Properties=species:S:1:pos:R:3 CC1NC1C#CC#C=T -1534.61142952=T Molecule=T pbc="F F F" 9564=T
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
Properties=species:S:1:pos:R:3 CC1NC1C#CC#N=T -1450.82573771=T Molecule=T 9565=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1450.88974368=T Molecule=T CC1NC1C#NC#C=T 9566=T
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
Properties=species:S:1:pos:R:3 -1365.61748193=T CC1NC1C#NC#N=T Molecule=T pbc="F F F" 9567=T
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
Properties=species:S:1:pos:R:3 9568=T -1470.40026809=T Molecule=T CC1OC1C#CC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9569=T Molecule=T CC1OC1C#CC#N=T pbc="F F F" -1385.79253887=T
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
Properties=species:S:1:pos:R:3 -1385.43799602=T 9570=T Molecule=T pbc="F F F" CC1OC1C#NC#C=T
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
Properties=species:S:1:pos:R:3 -1299.19058456=T 9571=T Molecule=T CC1OC1C#NC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1454.05678397=T 9572=T NC1CC1C#CC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9573=T NC1CC1C#NC#C=T -1454.45148742=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1370.30937023=T Molecule=T NC1CC1C#NC#N=T pbc="F F F" 9574=T
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
Properties=species:S:1:pos:R:3 OC1CC1C#CC#C=T Molecule=T pbc="F F F" 9575=T -1469.59015336=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9576=T -1385.70970762=T OC1CC1C#CC#N=T
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
Properties=species:S:1:pos:R:3 -1386.78651387=T 9577=T Molecule=T pbc="F F F" OC1CC1C#NC#C=T
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
Properties=species:S:1:pos:R:3 -1301.43142088=T 9578=T Molecule=T OC1CC1C#NC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1637.67860479=T 9579=T CC1CC1C#CC=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 9580=T CC1CC1C#NC=O Molecule=T pbc="F F F" -1554.26628111=T
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
Properties=species:S:1:pos:R:3 CC1NC1C#CC=O 9581=T Molecule=T -1513.09852240=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9582=T -1428.80517542=T Molecule=T pbc="F F F" CC1NC1C#NC=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
Properties=species:S:1:pos:R:3 CC1OC1C#CC=O 9583=T Molecule=T pbc="F F F" -1447.63359704=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OC1C#NC=O Molecule=T -1361.84301248=T 9584=T
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
Properties=species:S:1:pos:R:3 OC1CC1C#CC=O Molecule=T pbc="F F F" -1450.94245447=T 9585=T
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
Properties=species:S:1:pos:R:3 -1367.32430769=T 9586=T OC1CC1C#NC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1634.62326118=T pbc="F F F" Molecule=T 9587=T CC1CC1C=OC#C=T
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
Properties=species:S:1:pos:R:3 9588=T CC1CC1C=OC#N=T Molecule=T pbc="F F F" -1551.21219252=T
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
Properties=species:S:1:pos:R:3 9589=T Molecule=T -1517.75087760=T pbc="F F F" CC1CN1C=OC#C=T
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 
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H       1.78551667      -0.89846708       2.05462693 
H      -2.40816311      -1.96196748       1.67606086 
14
Properties=species:S:1:pos:R:3 CC1CN1C=OC#N=T Molecule=T 9590=T pbc="F F F" -1432.10148266=T
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 
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H       1.28558543       1.55294080      -0.10921568 
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H       1.41518871      -0.39735246      -1.65720865 
H       2.22120303      -0.47794807       1.92385896 
15
Properties=species:S:1:pos:R:3 9591=T -1510.31740043=T CC1NC1C=OC#C=T Molecule=T pbc="F F F"
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C       0.02180401       0.06480847      -0.00903208 
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C       0.96583330      -0.66577971       0.93473613 
C       1.75567871       0.05971859       1.97169943 
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C      -1.14221091      -0.68592183      -0.41251709 
C      -2.11515868      -1.29297645      -0.77511156 
H       0.76754652       2.07547504       0.26677149 
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H       2.31040445       0.94556796       1.59578512 
H      -2.97503059      -1.83281492      -1.08741234 
14
Properties=species:S:1:pos:R:3 -1425.73477159=T Molecule=T pbc="F F F" CC1NC1C=OC#N=T 9592=T
C      -0.18995270       1.55921230       0.04950473 
C       0.02984021       0.05841019       0.00646720 
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C       1.77814241       0.05530294       1.96746714 
O       1.83827859      -0.29487188       3.11703623 
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N      -2.06708186      -1.31338308      -0.71081919 
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H       0.67171325      -1.67483520       1.24107525 
H       2.32627118       0.94209821       1.58577190 
14
Properties=species:S:1:pos:R:3 -1444.54687796=T CC1OC1C=OC#C=T Molecule=T pbc="F F F" 9593=T
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
Properties=species:S:1:pos:R:3 9594=T -1359.39258800=T Molecule=T pbc="F F F" CC1OC1C=OC#N=T
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
Properties=species:S:1:pos:R:3 9595=T OC1CC1C=OC#C=T -1446.53608298=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9596=T Molecule=T -1361.81853961=T pbc="F F F" OC1CC1C=OC#N=T
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
Properties=species:S:1:pos:R:3 9597=T Molecule=T CC1CC1C=OC=O pbc="F F F" -1612.82609227=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9598=T -1494.29080859=T CC1CN1C=OC=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
Properties=species:S:1:pos:R:3 -1487.90840978=T 9599=T Molecule=T pbc="F F F" CC1NC1C=OC=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
Properties=species:S:1:pos:R:3 -1421.76263665=T 9600=T Molecule=T pbc="F F F" CC1OC1C=OC=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
Properties=species:S:1:pos:R:3 9601=T pbc="F F F" Molecule=T OC1CC1C=OC=O -1427.87771643=T
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
Properties=species:S:1:pos:R:3 -1753.36499547=T CC1COCC1C#C=T 9602=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9603=T Molecule=T pbc="F F F" -1671.58607895=T CC1COCC1C#N=T
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
Properties=species:S:1:pos:R:3 CC1CONC1C#C=T pbc="F F F" Molecule=T 9604=T -1630.71073964=T
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 
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H      -1.60930447       0.39339770      -1.54097080 
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H       0.53161990      -1.55713600       0.75953509 
H       2.48029159       0.55501638       3.90482390 
16
Properties=species:S:1:pos:R:3 9605=T CC1CONC1C#N=T Molecule=T pbc="F F F" -1548.42165792=T
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 
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C       0.76647829      -0.56649144       0.75409224 
C       1.43907042      -0.18427819       1.97079853 
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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 
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H      -1.68028406      -1.85677005      -1.71783542 
H       1.14653491      -0.61612482      -1.24115136 
H       0.49586308      -1.61620551       0.70236584 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1568.01187603=T CC1COOC1C#C=T 9606=T
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 
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H       2.66246188       1.04532064       3.71691616 
15
Properties=species:S:1:pos:R:3 -1483.49137063=T CC1COOC1C#N=T Molecule=T pbc="F F F" 9607=T
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C      -0.17168205       0.11557645       0.10725825 
C      -1.38057019      -0.58724708      -0.48761216 
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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 
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H       0.38485029      -1.66802034       1.31915080 
20
Properties=species:S:1:pos:R:3 9608=T -1942.14431662=T Molecule=T pbc="F F F" CCC1CCC1C#C=T
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 
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H       1.01696585       0.07115790      -0.85881576 
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H       2.87764696       0.18963720       0.96167182 
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H      -1.17162389      -1.07777005       1.98518342 
H       1.62666646      -2.41419780       1.96385018 
H      -0.64637764      -4.32813430      -1.07456472 
19
Properties=species:S:1:pos:R:3 9609=T CCC1CCC1C#N=T Molecule=T pbc="F F F" -1860.57373324=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1817.87987149=T Molecule=T CCC1CNC1C#C=T 9610=T
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
Properties=species:S:1:pos:R:3 CCC1CNC1C#N=T -1735.19985137=T Molecule=T pbc="F F F" 9611=T
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
Properties=species:S:1:pos:R:3 9612=T CCC1COC1C#C=T Molecule=T pbc="F F F" -1756.03630328=T
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
Properties=species:S:1:pos:R:3 -1672.07114376=T Molecule=T 9613=T pbc="F F F" CCC1COC1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9614=T Molecule=T CCC1OCC1C#C=T -1755.96602222=T
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
Properties=species:S:1:pos:R:3 9615=T Molecule=T CCC1OCC1C#N=T pbc="F F F" -1673.96182979=T
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
Properties=species:S:1:pos:R:3 9616=T -1747.93390102=T COC1CCC1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9617=T -1666.26354363=T Molecule=T pbc="F F F" COC1CCC1C#N=T
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
Properties=species:S:1:pos:R:3 -1551.90998305=T pbc="F F F" Molecule=T NC1COCC1C#N=T 9618=T
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
Properties=species:S:1:pos:R:3 -1568.13486788=T Molecule=T pbc="F F F" OCC1OCC1C#C=T 9619=T
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
Properties=species:S:1:pos:R:3 9620=T Molecule=T -1486.04909922=T pbc="F F F" OCC1OCC1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9621=T Molecule=T -1729.06971136=T CC1COCC1C=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
Properties=species:S:1:pos:R:3 9622=T -1614.26936405=T Molecule=T pbc="F F F" CC1COCN1C=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
Properties=species:S:1:pos:R:3 9623=T -1606.96452632=T Molecule=T pbc="F F F" CC1CONC1C=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
Properties=species:S:1:pos:R:3 -1542.23064949=T CC1COOC1C=O Molecule=T pbc="F F F" 9624=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1CCC1C=O Molecule=T -1917.43864132=T 9625=T
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
Properties=species:S:1:pos:R:3 -1802.22100020=T CCC1CCN1C=O Molecule=T 9626=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9627=T pbc="F F F" Molecule=T CCC1CNC1C=O -1793.90524472=T
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
Properties=species:S:1:pos:R:3 9628=T Molecule=T pbc="F F F" CCC1COC1C=O -1730.23436894=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9629=T Molecule=T -1731.04887623=T CCC1OCC1C=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
Properties=species:S:1:pos:R:3 9630=T Molecule=T pbc="F F F" COC1CCC1C=O -1725.52177283=T
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
Properties=species:S:1:pos:R:3 9631=T OCC1OCC1C=O -1543.24407729=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9632=T Molecule=T CC1CC1COC#C=T -1750.70372782=T
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
Properties=species:S:1:pos:R:3 -1668.93924400=T 9633=T Molecule=T pbc="F F F" CC1CC1COC#N=T
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
Properties=species:S:1:pos:R:3 9634=T Molecule=T CC1NC1COC#C=T pbc="F F F" -1630.06942497=T
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
Properties=species:S:1:pos:R:3 CC1NC1COC#N=T -1546.71169461=T Molecule=T 9635=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1565.82437802=T Molecule=T CC1OC1COC#C=T 9636=T
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
Properties=species:S:1:pos:R:3 CC1OC1COC#N=T -1481.65967049=T Molecule=T pbc="F F F" 9637=T
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
Properties=species:S:1:pos:R:3 9638=T pbc="F F F" Molecule=T -1940.92067316=T CCC1CC1CC#C=T
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
Properties=species:S:1:pos:R:3 9639=T CCC1CC1CC#N=T Molecule=T pbc="F F F" -1859.45174631=T
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
Properties=species:S:1:pos:R:3 CCC1CC1NC#N=T -1734.36024370=T Molecule=T 9640=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9641=T CCC1CC1OC#C=T Molecule=T pbc="F F F" -1753.51559775=T
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
Properties=species:S:1:pos:R:3 -1670.71384078=T 9642=T Molecule=T pbc="F F F" CCC1CC1OC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1NC1CC#C=T Molecule=T -1818.79980037=T 9643=T
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
Properties=species:S:1:pos:R:3 9644=T pbc="F F F" Molecule=T -1736.08840477=T CCC1NC1CC#N=T
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
Properties=species:S:1:pos:R:3 9645=T -1755.33223766=T CCC1OC1CC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9646=T Molecule=T -1671.78625447=T pbc="F F F" CCC1OC1CC#N=T
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
Properties=species:S:1:pos:R:3 9647=T Molecule=T -1811.32177003=T pbc="F F F" CCN1CC1CC#C=T
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
Properties=species:S:1:pos:R:3 CCN1CC1CC#N=T Molecule=T 9648=T pbc="F F F" -1728.98876264=T
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
Properties=species:S:1:pos:R:3 9649=T Molecule=T -1609.90127063=T pbc="F F F" CNC1CC1NC#N=T
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
Properties=species:S:1:pos:R:3 CNC1CC1OC#N=T 9650=T -1542.00600110=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CC1CC#C=T 9651=T Molecule=T pbc="F F F" -1748.19306243=T
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
Properties=species:S:1:pos:R:3 9652=T -1666.43548122=T Molecule=T pbc="F F F" COC1CC1CC#N=T
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
Properties=species:S:1:pos:R:3 9653=T Molecule=T -1541.64392814=T pbc="F F F" COC1CC1NC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T COC1CC1OC#C=T 9654=T -1558.27104654=T
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
Properties=species:S:1:pos:R:3 -1475.15239729=T COC1CC1OC#N=T Molecule=T pbc="F F F" 9655=T
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
Properties=species:S:1:pos:R:3 -1548.92554802=T 9656=T NC1CC1COC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1566.31822797=T Molecule=T 9657=T OCC1CC1OC#C=T
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
Properties=species:S:1:pos:R:3 9658=T OCC1CC1OC#N=T Molecule=T -1482.76408715=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1729.58991671=T 9659=T Molecule=T CC1CC1COC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1608.07961064=T Molecule=T CC1NC1COC=O pbc="F F F" 9660=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OC1COC=O Molecule=T -1543.67266625=T 9661=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1CC1CC=O Molecule=T 9662=T -1919.11095405=T
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
Properties=species:S:1:pos:R:3 9663=T -1732.47834280=T pbc="F F F" CCC1CC1OC=O Molecule=T
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
Properties=species:S:1:pos:R:3 -1797.41051261=T 9664=T Molecule=T pbc="F F F" CCC1NC1CC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 9665=T Molecule=T -1733.28343745=T CCC1OC1CC=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
Properties=species:S:1:pos:R:3 9666=T CCN1CC1CC=O -1790.55936423=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 9667=T -1726.66195753=T Molecule=T pbc="F F F" COC1CC1CC=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
Properties=species:S:1:pos:R:3 -1538.90484931=T COC1CC1OC=O Molecule=T pbc="F F F" 9668=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC1CC1OC=O Molecule=T -1544.80155579=T 9669=T
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
Properties=species:S:1:pos:R:3 CC1COCC1CO=T -1844.09031450=T 9670=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1724.05026312=T Molecule=T 9671=T pbc="F F F" CC1CONC1CO=T
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
Properties=species:S:1:pos:R:3 -1663.68510722=T pbc="F F F" Molecule=T CC1COOC1CO=T 9672=T
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
Properties=species:S:1:pos:R:3 -2032.18125776=T CCC1CCC1CO=T Molecule=T pbc="F F F" 9673=T
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
Properties=species:S:1:pos:R:3 9674=T CCC1CCC1OC=T -2029.40076331=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9675=T CCC1CNC1CO=T Molecule=T pbc="F F F" -1912.77750098=T
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
Properties=species:S:1:pos:R:3 CCC1COC1CO=T 9676=T Molecule=T -1850.90318481=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OCC1CO=T -1846.70012639=T 9677=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OCC1OC=T 9678=T Molecule=T -1843.33416559=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CC1CCC=T pbc="F F F" Molecule=T 9679=T -2222.23254061=T
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
Properties=species:S:1:pos:R:3 9680=T CCC1CC1CCO=T -2033.95899209=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 9681=T CCC1CC1COC=T Molecule=T pbc="F F F" -2030.14122448=T
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
Properties=species:S:1:pos:R:3 -2037.53705108=T 9682=T Molecule=T pbc="F F F" CCC1CC1OCC=T
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
Properties=species:S:1:pos:R:3 CCC1CC1OCO=T -1849.83077113=T 9683=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1912.36146220=T Molecule=T 9684=T pbc="F F F" CCC1NC1CCO=T
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
Properties=species:S:1:pos:R:3 -2040.15251055=T 9685=T Molecule=T pbc="F F F" CCC1OC1CCC=T
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
Properties=species:S:1:pos:R:3 -1852.90368500=T CCC1OC1CCO=T Molecule=T pbc="F F F" 9686=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -2095.51014089=T 9687=T CCN1CC1CCC=T
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
Properties=species:S:1:pos:R:3 CCN1CC1CCO=T 9688=T -1907.83900146=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9689=T COC1CCC1CO=T -1841.20879102=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COC1CC1CCO=T -1841.55643127=T Molecule=T pbc="F F F" 9690=T
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
Properties=species:S:1:pos:R:3 COC1CC1COC=T -1836.85701285=T Molecule=T pbc="F F F" 9691=T
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
Properties=species:S:1:pos:R:3 -1655.66114364=T COC1CC1OCO=T 9692=T pbc="F F F" Molecule=T
C       0.01647730       0.97379585       0.43831395 
O      -0.13622060      -0.14848380      -0.42067905 
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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 
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H      -2.66488472      -1.48112015       2.41114333 
H      -3.62891466      -1.84289774       0.96367569 
H      -2.02213776      -3.75702576       2.24466448 
18
Properties=species:S:1:pos:R:3 OCC1CC1OCO=T Molecule=T 9693=T pbc="F F F" -1662.12574619=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 9694=T Molecule=T CC1CC=CC1C#C=T -1824.84585411=T
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
Properties=species:S:1:pos:R:3 -1743.56392508=T 9695=T Molecule=T pbc="F F F" CC1CC=CC1C#N=T
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
Properties=species:S:1:pos:R:3 9696=T -1510.95871511=T Molecule=T CC1CN=CN1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9697=T -1530.75287380=T Molecule=T CC1CN=CO1C#C=T pbc="F F F"
C      -0.11014985       1.61208641      -0.01879472 
C       0.01875350       0.08767844      -0.02953356 
C       0.94322489      -0.44718615      -1.18126879 
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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
Properties=species:S:1:pos:R:3 CC1CN=CO1C#N=T Molecule=T pbc="F F F" 9698=T -1446.68166518=T
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
Properties=species:S:1:pos:R:3 -1620.51998587=T NC1CC=CC1C#N=T Molecule=T pbc="F F F" 9699=T
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
Properties=species:S:1:pos:R:3 9700=T -1638.44604887=T Molecule=T OC1CC=CC1C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9701=T -1555.84446742=T Molecule=T pbc="F F F" OC1CC=CC1C#N=T
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
Properties=species:S:1:pos:R:3 -1800.90825039=T 9702=T Molecule=T CC1CC=CC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 9703=T Molecule=T CC1CN=CO1C=O pbc="F F F" -1507.16291033=T
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
Properties=species:S:1:pos:R:3 9704=T -1618.25153914=T Molecule=T pbc="F F F" OC1CC=CC1C=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
Properties=species:S:1:pos:R:3 CC1CCC=C1C#C=T Molecule=T 9705=T pbc="F F F" -1824.32564876=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1743.08199781=T 9706=T CC1CCC=C1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CNC=N1C#N=T -1511.13316274=T 9707=T
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
Properties=species:S:1:pos:R:3 9708=T -1528.72727323=T Molecule=T pbc="F F F" CC1COC=N1C#C=T
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 
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H      -0.44646158       1.90960138      -0.80199716 
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H       1.24959086       0.11856573      -1.81093048 
H       2.31959640      -1.87859010       1.36894706 
H      -3.59439854      -1.17885771      -0.16585325 
14
Properties=species:S:1:pos:R:3 9709=T CC1COC=N1C#N=T Molecule=T pbc="F F F" -1445.74730358=T
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 
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C      -1.43023874      -0.49718689      -0.04911843 
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H       1.08086839       1.79451485       0.09708472 
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H       0.18883431      -1.29364459      -1.85500168 
H       1.27793518       0.12100604      -1.79497217 
H       2.27691129      -1.91535198       1.37192521 
16
Properties=species:S:1:pos:R:3 -1617.57633895=T 9710=T Molecule=T CC1NCC=C1C#N=T pbc="F F F"
C      -0.02631889       1.52817210      -0.01895715 
C       0.00083943      -0.01051838       0.00966344 
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C       1.57991883      -1.69468588      -0.68428646 
C       1.62535144      -1.50660413       0.80663069 
C       0.75477159      -0.58493814       1.19898980 
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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
Properties=species:S:1:pos:R:3 -1635.00415943=T 9711=T Molecule=T pbc="F F F" CC1OCC=C1C#C=T
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
Properties=species:S:1:pos:R:3 9712=T -1552.57828064=T CC1OCC=C1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9713=T -1619.29885244=T NC1CCC=C1C#N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1638.07268073=T Molecule=T pbc="F F F" OC1CCC=C1C#C=T 9714=T
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
Properties=species:S:1:pos:R:3 -1555.66186217=T OC1CCC=C1C#N=T Molecule=T pbc="F F F" 9715=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1801.26342075=T Molecule=T 9716=T CC1CCC=C1C=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
Properties=species:S:1:pos:R:3 -1507.13655493=T 9717=T CC1COC=N1C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC=C1C=O 9718=T Molecule=T -1613.07960609=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9719=T Molecule=T OC1CCC=C1C=O pbc="F F F" -1618.62239723=T
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
Properties=species:S:1:pos:R:3 -1957.20140633=T pbc="F F F" Molecule=T CC1CCCC1C#C=T 9720=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1C#N=T Molecule=T -1876.07760969=T pbc="F F F" 9721=T
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
Properties=species:S:1:pos:R:3 9722=T CC1CCCN1C#N=T Molecule=T -1749.65829704=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CCCO1C#C=T Molecule=T 9723=T -1769.61184314=T
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
Properties=species:S:1:pos:R:3 9724=T Molecule=T -1687.56309754=T pbc="F F F" CC1CCCO1C#N=T
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
Properties=species:S:1:pos:R:3 -1767.05662458=T CC1CCOC1C#C=T 9725=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9726=T -1685.12145819=T Molecule=T pbc="F F F" CC1CCOC1C#N=T
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
Properties=species:S:1:pos:R:3 9727=T Molecule=T pbc="F F F" CC1COCO1C#C=T -1581.25232582=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1COCO1C#N=T Molecule=T -1497.95797393=T 9728=T
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
Properties=species:S:1:pos:R:3 -1583.30992937=T Molecule=T pbc="F F F" CC1OCCO1C#C=T 9729=T
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
Properties=species:S:1:pos:R:3 9730=T -1500.18563254=T Molecule=T pbc="F F F" CC1OCCO1C#N=T
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
Properties=species:S:1:pos:R:3 9731=T NC1CCCC1C#N=T Molecule=T pbc="F F F" -1753.82307739=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9732=T Molecule=T -1559.56999114=T NC1CCOC1C#N=T
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
Properties=species:S:1:pos:R:3 9733=T Molecule=T -1771.79745862=T pbc="F F F" OC1CCCC1C#C=T
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
Properties=species:S:1:pos:R:3 OC1CCCC1C#N=T Molecule=T -1689.39542519=T pbc="F F F" 9734=T
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
Properties=species:S:1:pos:R:3 9735=T -1580.52315982=T pbc="F F F" OC1CCOC1C#C=T Molecule=T
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
Properties=species:S:1:pos:R:3 OC1CCOC1C#N=T Molecule=T -1497.03804505=T pbc="F F F" 9736=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1C=O Molecule=T pbc="F F F" 9737=T -1931.86069144=T
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
Properties=species:S:1:pos:R:3 -1747.06856546=T 9738=T Molecule=T pbc="F F F" CC1CCCO1C=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
Properties=species:S:1:pos:R:3 9739=T -1743.37818228=T Molecule=T pbc="F F F" CC1CCOC1C=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
Properties=species:S:1:pos:R:3 9740=T CC1COCO1C=O Molecule=T pbc="F F F" -1558.26602647=T
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
Properties=species:S:1:pos:R:3 CC1OCCO1C=O Molecule=T 9741=T pbc="F F F" -1559.74004621=T
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
Properties=species:S:1:pos:R:3 -1751.59792881=T pbc="F F F" Molecule=T OC1CCCC1C=O 9742=T
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
Properties=species:S:1:pos:R:3 -1560.75849408=T OC1CCOC1C=O Molecule=T pbc="F F F" 9743=T
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
Properties=species:S:1:pos:R:3 9744=T CC1COCC=CC1 Molecule=T pbc="F F F" -1919.82882489=T
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
Properties=species:S:1:pos:R:3 9745=T Molecule=T CC1COCN=CO1 pbc="F F F" -1630.32733136=T
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
Properties=species:S:1:pos:R:3 CCC1CCC=CC1 9746=T Molecule=T -2106.55493505=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCN=CO1 9747=T Molecule=T -1817.07477684=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OCC=CC1 9748=T -1922.91303393=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COC1CCC=CC1 -1915.66969212=T Molecule=T 9749=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1629.33210134=T Molecule=T COC1CCN=CO1 pbc="F F F" 9750=T
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
Properties=species:S:1:pos:R:3 OCC1OCC=CC1 pbc="F F F" Molecule=T -1736.75356481=T 9751=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1919.61672668=T Molecule=T 9752=T CC1COCCC=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
Properties=species:S:1:pos:R:3 9753=T CC1COCOC=N1 Molecule=T -1628.68702161=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1734.87166391=T CC1COOCC=C1 9754=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2106.33969930=T 9755=T Molecule=T CCC1CCCC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1814.34762069=T 9756=T Molecule=T pbc="F F F" CCC1CCOC=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
Properties=species:S:1:pos:R:3 9757=T -1920.78263928=T Molecule=T pbc="F F F" CCC1COCC=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
Properties=species:S:1:pos:R:3 -1922.78188445=T Molecule=T pbc="F F F" CCC1OCCC=C1 9758=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1915.64710178=T 9759=T COC1CCCC=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
Properties=species:S:1:pos:R:3 -1733.46290516=T 9760=T Molecule=T COC1COCC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1736.53958408=T OCC1OCCC=C1 9761=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9762=T CC1COCCCC1=T Molecule=T pbc="F F F" -2050.68274695=T
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
Properties=species:S:1:pos:R:3 9763=T -1868.83803294=T Molecule=T pbc="F F F" CC1COCCCO1=T
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
Properties=species:S:1:pos:R:3 -1862.25922367=T CC1COCCOC1=T Molecule=T pbc="F F F" 9764=T
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
Properties=species:S:1:pos:R:3 CC1COCOCO1=T -1680.90961464=T Molecule=T pbc="F F F" 9765=T
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
Properties=species:S:1:pos:R:3 -1683.71458196=T CC1COOCCO1=T 9766=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC1CCCCC1=T Molecule=T 9767=T pbc="F F F" -2237.98742084=T
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
Properties=species:S:1:pos:R:3 CCC1CCCCO1=T 9768=T Molecule=T -2054.25515836=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCCOC1=T 9769=T Molecule=T -2048.77323563=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCOCO1=T pbc="F F F" Molecule=T 9770=T -1866.99629265=T
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
Properties=species:S:1:pos:R:3 9771=T Molecule=T pbc="F F F" CCC1COCCO1=T -1870.97093763=T
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
Properties=species:S:1:pos:R:3 -2055.89923316=T CCC1OCCCC1=T Molecule=T pbc="F F F" 9772=T
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
Properties=species:S:1:pos:R:3 -1865.28507433=T CCC1OCCOC1=T pbc="F F F" 9773=T Molecule=T
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
Properties=species:S:1:pos:R:3 COC1CCCCC1=T 9774=T -2048.23420500=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9775=T COC1CCCCO1=T Molecule=T -1868.85874076=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1857.16196425=T 9776=T Molecule=T pbc="F F F" COC1CCCOC1=T
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
Properties=species:S:1:pos:R:3 OCC1OCCCC1=T 9777=T Molecule=T -1869.64689265=T pbc="F F F"
O      -0.13175233       1.43997852       0.11853061 
C      -0.01562064       0.01988426       0.04164576 
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C      -3.30971945      -1.19078600      -1.39702296 
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H      -1.70716802      -2.40127809       1.00108966 
18
Properties=species:S:1:pos:R:3 -1679.15572567=T OCC1OCCOC1=T Molecule=T 9778=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 9779=T -1939.15988159=T Molecule=T pbc="F F F" CCC#CC1CCC1=T
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 
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H      -0.87018459      -0.67375675      -0.10103776 
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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
Properties=species:S:1:pos:R:3 9780=T -1752.38796323=T CCC#CC1CCO1=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1754.47192218=T 9781=T CCC#CC1OCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9782=T -1857.89991539=T Molecule=T pbc="F F F" CCC#NC1CCC1=T
C       0.15432147       1.41197752       0.28820101 
C      -0.04985787      -0.08304346      -0.03049401 
C      -1.48326249      -0.39587946      -0.12964299 
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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 
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H       2.57850571      -0.83845827      -0.11571401 
H       0.84063306      -2.63702029      -0.49729386 
H       1.08893781      -2.50232999      -2.29423400 
18
Properties=species:S:1:pos:R:3 -1733.31983300=T CCC#NC1CCN1=T 9783=T Molecule=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 -1670.58959391=T 9784=T Molecule=T pbc="F F F" CCC#NC1CCO1=T
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C      -0.04209497       0.12269928      -0.09881301 
C      -1.24376327      -0.64838659       0.23419782 
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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 
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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
Properties=species:S:1:pos:R:3 -1670.59461398=T Molecule=T 9785=T pbc="F F F" CCC#NC1OCC1=T
C       0.07830498       1.45319836      -0.19756818 
C       0.02055999      -0.06728952       0.04608867 
C       0.70981428      -0.41658175       1.29595855 
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O      -2.23690292      -0.02712690       1.03465525 
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C      -1.66853566      -2.04755824      -0.20722079 
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H      -0.41175512       1.69461695      -1.14530390 
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H      -2.49418394       0.85369271       0.74120624 
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H      -0.82115378      -2.69614922      -0.39990535 
H      -2.47360071      -2.50176169       0.35741055 
18
Properties=species:S:1:pos:R:3 CC1CC1CNC#N=T Molecule=T pbc="F F F" 9786=T -1734.79134270=T
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 
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H       0.72138722       1.90537287       0.80034775 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1751.43979642=T CC1CC1COC#C=T 9787=T
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 
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O      -2.35265877      -0.46971665       0.55046691 
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C      -2.06340036       0.47681422      -2.74411960 
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H       1.19650697      -1.38328408      -1.17315861 
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H      -2.72995267       0.41265543       0.47214719 
H      -2.37297689       0.89650361      -3.66946417 
17
Properties=species:S:1:pos:R:3 9788=T -1669.13439945=T CC1CC1COC#N=T Molecule=T pbc="F F F"
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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 
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H       2.20168857       0.28988763      -0.44069925 
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H      -2.07913332      -0.40073602      -0.12820571 
H      -0.63034296      -0.04044167      -2.50375766 
17
Properties=species:S:1:pos:R:3 9789=T CC1CN1CNC#N=T Molecule=T pbc="F F F" -1610.24577333=T
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C       0.00794361       0.03853236      -0.02386424 
C       0.87819417      -0.73793943      -0.94302491 
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C      -1.57814533       0.04375507       1.85901138 
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H      -0.17857322      -2.24416331       1.29241589 
17
Properties=species:S:1:pos:R:3 -1630.59151284=T 9790=T Molecule=T pbc="F F F" CC1CN1COC#C=T
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C      -0.01440947       0.03700853      -0.04687223 
C       0.82629464      -0.79026537      -0.94708695 
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16
Properties=species:S:1:pos:R:3 -1548.26540806=T 9791=T Molecule=T CC1CN1COC#N=T pbc="F F F"
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C      -0.01985614       0.03948732      -0.04566217 
C       0.81411661      -0.77712159      -0.96217776 
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H      -0.14900793      -2.03486923       1.17733613 
16
Properties=species:S:1:pos:R:3 CC1CO1CNC#N=T 9792=T Molecule=T -1546.50524400=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 9793=T CC1CO1COC#C=T Molecule=T pbc="F F F" -1567.11265496=T
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C      -0.02505233       0.03872599      -0.06437826 
C       0.85176049      -0.80125721      -0.88886212 
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H      -2.39846425       1.10945908       3.64859083 
15
Properties=species:S:1:pos:R:3 -1480.92862196=T Molecule=T CC1CO1COC#N=T pbc="F F F" 9794=T
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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
Properties=species:S:1:pos:R:3 NCC#NC1NCC1=T -1612.95786926=T Molecule=T pbc="F F F" 9795=T
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
Properties=species:S:1:pos:R:3 -1547.62032832=T Molecule=T 9796=T pbc="F F F" NCC#NC1OCC1=T
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
Properties=species:S:1:pos:R:3 9797=T NC1CC1COC#N=T Molecule=T pbc="F F F" -1547.56636251=T
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
Properties=species:S:1:pos:R:3 -1565.74468432=T 9798=T Molecule=T pbc="F F F" OCC#CC1OCC1=T
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
Properties=species:S:1:pos:R:3 9799=T OCC#NC1OCC1=T Molecule=T -1481.57809426=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1913.29268626=T CCC=OC1CCC1=T Molecule=T pbc="F F F" 9800=T
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
Properties=species:S:1:pos:R:3 -1787.83283559=T Molecule=T pbc="F F F" 9801=T CCC=OC1CCN1=T
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
Properties=species:S:1:pos:R:3 CCC=OC1CCO1=T Molecule=T 9802=T pbc="F F F" -1727.24177628=T
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
Properties=species:S:1:pos:R:3 CCC=OC1OCC1=T 9803=T -1727.90066122=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1COC=O 9804=T Molecule=T -1731.24842424=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1606.15190155=T 9805=T CC1CN1COC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1543.99708865=T 9806=T Molecule=T pbc="F F F" CC1CO1COC=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
Properties=species:S:1:pos:R:3 9807=T -1807.16953988=T CNC=OC1CCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC=OC1OCC1=T -1544.05544703=T Molecule=T pbc="F F F" 9808=T
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
Properties=species:S:1:pos:R:3 CC1CC1C=OC#C=T pbc="F F F" Molecule=T -1638.34690237=T 9809=T
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
Properties=species:S:1:pos:R:3 9810=T -1551.96896894=T CC1CC1C=OC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9811=T CC1CN1C=OC#C=T -1509.89006648=T
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
Properties=species:S:1:pos:R:3 CC1CN1C=OC#N=T -1423.09170171=T Molecule=T pbc="F F F" 9812=T
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
Properties=species:S:1:pos:R:3 -1449.10008667=T CC1CO1C=OC#C=T Molecule=T pbc="F F F" 9813=T
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
Properties=species:S:1:pos:R:3 9814=T CC1CO1C=OC#N=T Molecule=T pbc="F F F" -1361.80034183=T
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
Properties=species:S:1:pos:R:3 9815=T OC1CC1C=OC#C=T Molecule=T pbc="F F F" -1450.94998458=T
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
Properties=species:S:1:pos:R:3 9816=T Molecule=T -1364.13216702=T pbc="F F F" OC1CC1C=OC#N=T
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
Properties=species:S:1:pos:R:3 -1610.37441277=T CC1CC1C=OC=O 9817=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1482.44782238=T 9818=T Molecule=T CC1CN1C=OC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1417.92667127=T Molecule=T 9819=T CC1CO1C=OC=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9820=T OC1CC1C=OC=O -1425.03760857=T
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
Properties=species:S:1:pos:R:3 9821=T -1738.44658536=T CC1CC1C=OCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CN1C=OCO=T -1612.84993763=T Molecule=T pbc="F F F" 9822=T
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
Properties=species:S:1:pos:R:3 CC1CO1C=OCO=T pbc="F F F" Molecule=T -1549.26440313=T 9823=T
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
Properties=species:S:1:pos:R:3 9824=T CCC=OC1CCC1=T Molecule=T pbc="F F F" -1924.76795192=T
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
Properties=species:S:1:pos:R:3 9825=T -1801.81437407=T Molecule=T pbc="F F F" CCC=OC1CCN1=T
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
Properties=species:S:1:pos:R:3 -1736.61488522=T CCC=OC1CCO1=T 9826=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=OC1OCC1=T 9827=T Molecule=T -1738.45976306=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1816.32113797=T CNC=OC1CCC1=T Molecule=T 9828=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNC=OC1CCN1=T 9829=T Molecule=T pbc="F F F" -1693.71269033=T
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
Properties=species:S:1:pos:R:3 -1630.69944447=T 9830=T Molecule=T pbc="F F F" CNC=OC1CCO1=T
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
Properties=species:S:1:pos:R:3 -1631.74048268=T 9831=T Molecule=T pbc="F F F" CNC=OC1OCC1=T
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
Properties=species:S:1:pos:R:3 9832=T -1751.00053980=T Molecule=T pbc="F F F" COC=OC1CCC1=T
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
Properties=species:S:1:pos:R:3 9833=T COC=OC1CCN1=T Molecule=T -1627.28391043=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC=OC1CCO1=T pbc="F F F" Molecule=T -1559.96594962=T 9834=T
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
Properties=species:S:1:pos:R:3 -1625.69882151=T Molecule=T pbc="F F F" COC=OC1NCC1=T 9835=T
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
Properties=species:S:1:pos:R:3 9836=T Molecule=T pbc="F F F" -1562.98929024=T COC=OC1OCC1=T
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
Properties=species:S:1:pos:R:3 OCC=OC1OCC1=T Molecule=T 9837=T pbc="F F F" -1551.66776440=T
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
Properties=species:S:1:pos:R:3 CCCOC1CCC1=T 9838=T -2031.14084706=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC1CCO1=T -1847.84407615=T 9839=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC1OCC1=T -1845.92828974=T 9840=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1COCO=T 9841=T Molecule=T pbc="F F F" -1849.02316644=T
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
Properties=species:S:1:pos:R:3 -1725.49039735=T 9842=T CC1CN1COCO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9843=T CC1CO1COCO=T Molecule=T pbc="F F F" -1666.14180679=T
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
Properties=species:S:1:pos:R:3 CCCCC1CCC1=T Molecule=T -2220.96120642=T pbc="F F F" 9844=T
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
Properties=species:S:1:pos:R:3 CCCCC1CCO1=T -2034.43401676=T Molecule=T pbc="F F F" 9845=T
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
Properties=species:S:1:pos:R:3 CCCCC1OCC1=T Molecule=T 9846=T pbc="F F F" -2033.97405232=T
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
Properties=species:S:1:pos:R:3 9847=T -2036.18602320=T CCCOC1CCC1=T pbc="F F F" Molecule=T
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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 
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C       1.06972954      -2.66132707      -2.64395998 
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H      -0.71494239       2.03077391       0.60729209 
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H       0.26610968      -2.65516402       0.74576288 
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H       1.98124636      -2.73148769       0.29788746 
H      -0.92611376      -3.45348654      -2.00898954 
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H       1.45509918      -1.99438603      -3.40775808 
H       1.51950913      -3.64865963      -2.65127076 
21
Properties=species:S:1:pos:R:3 pbc="F F F" CCCOC1CCN1=T Molecule=T -1912.52775221=T 9848=T
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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 
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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
Properties=species:S:1:pos:R:3 CCCOC1CCO1=T -1853.03169693=T 9849=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9850=T -1852.02768178=T Molecule=T pbc="F F F" CCCOC1OCC1=T
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
Properties=species:S:1:pos:R:3 9851=T COCCC1CCC1=T Molecule=T pbc="F F F" -2029.97744451=T
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
Properties=species:S:1:pos:R:3 9852=T COCCC1CCN1=T Molecule=T pbc="F F F" -1905.84540388=T
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
Properties=species:S:1:pos:R:3 COCCC1CCO1=T 9853=T Molecule=T -1844.15620300=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCC1OCC1=T 9854=T -1843.82236796=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1663.82817938=T OCCOC1OCC1=T 9855=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1945.86419275=T pbc="F F F" Molecule=T CC#CCC1CCC1=T 9856=T
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
Properties=species:S:1:pos:R:3 CC#CCC1CCN1=T -1822.07539980=T Molecule=T pbc="F F F" 9857=T
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
Properties=species:S:1:pos:R:3 9858=T CC#CCC1CCO1=T Molecule=T pbc="F F F" -1759.75178685=T
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 
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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
Properties=species:S:1:pos:R:3 9859=T CC#CCC1OCC1=T Molecule=T pbc="F F F" -1760.34227326=T
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 
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H       0.34793851      -2.90587434       1.27127804 
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H      -1.16623778      -3.53063160      -2.14589510 
H      -0.71682281      -5.28927447      -0.34225275 
H      -2.45244960      -5.13660951       0.20987655 
16
Properties=species:S:1:pos:R:3 9860=T Molecule=T -1669.77320409=T pbc="F F F" CC1CC1C#CC#C=T
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 
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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
Properties=species:S:1:pos:R:3 9861=T -1583.55026550=T Molecule=T pbc="F F F" CC1CC1C#CC#N=T
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 
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H       0.30917903      -1.65601768       1.49156321 
15
Properties=species:S:1:pos:R:3 9862=T Molecule=T -1543.12610551=T pbc="F F F" CC1CN1C#CC#C=T
C      -0.05093308       1.49810722       0.01541776 
C       0.00255314      -0.02061662      -0.02339800 
C       0.74736248      -0.68762079      -1.13854572 
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 9863=T Molecule=T CC1CN1C#CC#N=T -1456.30201285=T
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
Properties=species:S:1:pos:R:3 CC1CO1C#CC#C=T Molecule=T 9864=T pbc="F F F" -1480.31931026=T
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
Properties=species:S:1:pos:R:3 9865=T -1392.60854672=T Molecule=T CC1CO1C#CC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC1C#CC#C=T Molecule=T pbc="F F F" -1480.94305467=T 9866=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1393.93510174=T 9867=T OC1CC1C#CC#N=T
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
Properties=species:S:1:pos:R:3 9868=T CC1CC1C#CC=O -1637.89446804=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 9869=T CC1CN1C#CC=O Molecule=T -1510.79870019=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CO1C#CC=O -1447.50182005=T Molecule=T pbc="F F F" 9870=T
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
Properties=species:S:1:pos:R:3 OC1CC1C#CC=O Molecule=T -1448.94822938=T pbc="F F F" 9871=T
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
Properties=species:S:1:pos:R:3 9872=T CC1CC1NCC#N=T Molecule=T pbc="F F F" -1728.20751335=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9873=T CC1CC1OCC#C=T -1745.33977688=T
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
Properties=species:S:1:pos:R:3 -1662.51605708=T 9874=T CC1CC1OCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9875=T Molecule=T -1939.02935962=T CC1CCC#CCC1=T
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
Properties=species:S:1:pos:R:3 9876=T CC1CCC#CCO1=T Molecule=T -1753.41331370=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1857.64577405=T 9877=T Molecule=T pbc="F F F" CC1CCC#NCC1=T
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
Properties=species:S:1:pos:R:3 CC1CCC#NCN1=T pbc="F F F" Molecule=T -1734.38283404=T 9878=T
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
Properties=species:S:1:pos:R:3 -1671.75613401=T Molecule=T CC1CCC#NCO1=T pbc="F F F" 9879=T
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
Properties=species:S:1:pos:R:3 -1751.61047900=T Molecule=T OC1CCC#CCC1=T pbc="F F F" 9880=T
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
Properties=species:S:1:pos:R:3 -1670.38816337=T pbc="F F F" Molecule=T OC1CCC#NCC1=T 9881=T
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 
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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 
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H       2.67611974      -0.25704313       0.56133263 
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H      -0.62049008       0.06252135       2.08890626 
H      -2.21483721      -0.15988109       0.14090593 
H      -1.40209909      -1.70847995      -0.36759851 
18
Properties=species:S:1:pos:R:3 CC1CC1OCC=O -1722.31206189=T Molecule=T 9882=T pbc="F F F"
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 
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H      -0.04296078       2.19658580      -0.63528098 
H      -0.57067841       1.97481940       1.04410096 
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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
Properties=species:S:1:pos:R:3 9883=T -1913.83359942=T Molecule=T pbc="F F F" CC1CCC=OCC1=T
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
Properties=species:S:1:pos:R:3 -1728.31670000=T CC1CCC=OCO1=T 9884=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CNC=OCC1=T 9885=T -1810.32465749=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9886=T pbc="F F F" Molecule=T -1687.65534143=T CC1CNC=OCN1=T
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 
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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
Properties=species:S:1:pos:R:3 9887=T -1624.88619675=T Molecule=T CC1CNC=OCO1=T pbc="F F F"
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C      -0.24315217       0.07847576      -0.12422382 
C      -1.02261345      -1.01968630       0.57875247 
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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
Properties=species:S:1:pos:R:3 CC1COC=NCO1=T -1604.00330913=T Molecule=T pbc="F F F" 9888=T
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
Properties=species:S:1:pos:R:3 CC1COC=OCC1=T Molecule=T pbc="F F F" 9889=T -1740.50167887=T
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
Properties=species:S:1:pos:R:3 -1617.60583189=T 9890=T CC1COC=OCN1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC=OCO1=T Molecule=T 9891=T pbc="F F F" -1554.08116582=T
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
Properties=species:S:1:pos:R:3 OC1CCC=OCC1=T -1727.55741354=T Molecule=T pbc="F F F" 9892=T
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
Properties=species:S:1:pos:R:3 -1626.43175257=T Molecule=T OC1CNC=OCC1=T pbc="F F F" 9893=T
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
Properties=species:S:1:pos:R:3 9894=T -1610.81743446=T OC1COC=NCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9895=T OC1COC=OCC1=T -1554.45704399=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1788.48921049=T 9896=T Molecule=T CN=COC1CCC1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9897=T Molecule=T -1753.89837852=T CC1CC1C#CCO=T
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 
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H       2.17086026       0.29496461      -0.47498716 
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H      -3.73959759      -1.25665055      -2.31977263 
H      -2.76588347      -2.72518695      -2.47088096 
H      -4.68075086      -3.05838372      -1.21001468 
17
Properties=species:S:1:pos:R:3 9898=T Molecule=T -1629.74500257=T pbc="F F F" CC1CN1C#CCO=T
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
Properties=species:S:1:pos:R:3 CC1CO1C#CCO=T Molecule=T 9899=T pbc="F F F" -1567.31910557=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1946.40385090=T Molecule=T CCC#CC1CCC1=T 9900=T
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
Properties=species:S:1:pos:R:3 CCC#CC1CCN1=T -1822.58368247=T Molecule=T pbc="F F F" 9901=T
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
Properties=species:S:1:pos:R:3 9902=T CCC#CC1CCO1=T Molecule=T pbc="F F F" -1758.39071881=T
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
Properties=species:S:1:pos:R:3 -1758.33424296=T CCC#CC1OCC1=T Molecule=T 9903=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9904=T -1567.53434132=T Molecule=T pbc="F F F" OCC#CC1OCC1=T
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
Properties=species:S:1:pos:R:3 -1786.86207844=T COC=NC1CCC1 9905=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9906=T CC1CC1OCCO=T -1845.11189992=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCOCC1=T 9907=T Molecule=T pbc="F F F" -2032.47744223=T
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
Properties=species:S:1:pos:R:3 -1847.05341422=T pbc="F F F" Molecule=T CC1CCCOCO1=T 9908=T
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
Properties=species:S:1:pos:R:3 CCCCC1CCC1=T Molecule=T -2221.82465945=T pbc="F F F" 9909=T
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
Properties=species:S:1:pos:R:3 9910=T -2036.55562627=T Molecule=T CCCCC1CCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9911=T CCCCC1OCC1=T -2035.84905061=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC1CCC1=T -2032.39021842=T Molecule=T 9912=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC1CCC1=T 9913=T Molecule=T -2032.27475667=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC1CCN1=T Molecule=T 9914=T pbc="F F F" -1909.74663025=T
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
Properties=species:S:1:pos:R:3 CCOCC1CCO1=T 9915=T -1845.62583017=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC1OCC1=T Molecule=T -1846.73589443=T pbc="F F F" 9916=T
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
Properties=species:S:1:pos:R:3 COCCC1CCC1=T pbc="F F F" Molecule=T -2027.97694432=T 9917=T
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
Properties=species:S:1:pos:R:3 COCCC1CCO1=T 9918=T -1842.47196758=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9919=T -1841.56145134=T Molecule=T pbc="F F F" COCCC1OCC1=T
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
Properties=species:S:1:pos:R:3 9920=T -1846.53320887=T Molecule=T pbc="F F F" OCCCC1OCC1=T
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
Properties=species:S:1:pos:R:3 -1566.17829336=T 9921=T CC1C#CCOC1O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9922=T Molecule=T -1615.09642153=T pbc="F F F" CC1C#NCNC1N=T
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
Properties=species:S:1:pos:R:3 9923=T Molecule=T pbc="F F F" CC1C#NCNC1O=T -1552.12396378=T
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
Properties=species:S:1:pos:R:3 -1484.08436708=T 9924=T Molecule=T pbc="F F F" CC1C#NCOC1O=T
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
Properties=species:S:1:pos:R:3 -1940.78764115=T pbc="F F F" Molecule=T 9925=T CC1CCC1CC#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CCC1CC#N=T Molecule=T -1859.55591288=T 9926=T
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
Properties=species:S:1:pos:R:3 CC1CCC1NC#N=T -1738.96051561=T Molecule=T pbc="F F F" 9927=T
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
Properties=species:S:1:pos:R:3 9928=T -1754.60683671=T CC1CCC1OC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9929=T -1671.97576233=T Molecule=T pbc="F F F" CC1CCC1OC#N=T
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
Properties=species:S:1:pos:R:3 CC1CNC1NC#N=T 9930=T Molecule=T pbc="F F F" -1614.30889714=T
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
Properties=species:S:1:pos:R:3 9931=T -1551.37157993=T Molecule=T CC1CNC1OC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9932=T CC1COC1CC#C=T Molecule=T pbc="F F F" -1753.91845883=T
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
Properties=species:S:1:pos:R:3 9933=T -1672.30583231=T Molecule=T pbc="F F F" CC1COC1CC#N=T
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
Properties=species:S:1:pos:R:3 -1549.25122543=T CC1COC1NC#N=T Molecule=T pbc="F F F" 9934=T
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
Properties=species:S:1:pos:R:3 -1567.34859852=T pbc="F F F" Molecule=T CC1COC1OC#C=T 9935=T
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
Properties=species:S:1:pos:R:3 -1483.46815278=T CC1COC1OC#N=T Molecule=T 9936=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1809.81762984=T 9937=T Molecule=T pbc="F F F" CC1NCC1CC#C=T
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
Properties=species:S:1:pos:R:3 -1727.81155488=T CC1NCC1CC#N=T 9938=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1C#NCOC1O=T 9939=T Molecule=T -1365.65199495=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1CNC1NC#N=T 9940=T Molecule=T pbc="F F F" -1493.20898227=T
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
Properties=species:S:1:pos:R:3 9941=T Molecule=T pbc="F F F" -1429.75334223=T NC1CNC1OC#N=T
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
Properties=species:S:1:pos:R:3 9942=T -1430.10349251=T Molecule=T NC1COC1NC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 9943=T pbc="F F F" Molecule=T -1364.25578638=T NC1COC1OC#N=T
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
Properties=species:S:1:pos:R:3 -1376.68235640=T OC1COC1OC#C=T Molecule=T pbc="F F F" 9944=T
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
Properties=species:S:1:pos:R:3 -1297.85838196=T OC1COC1OC#N=T Molecule=T pbc="F F F" 9945=T
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
Properties=species:S:1:pos:R:3 9946=T -1543.34698884=T Molecule=T pbc="F F F" CC1C=OCOC1O=T
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
Properties=species:S:1:pos:R:3 CC1CCC1CC=O -1919.74222858=T Molecule=T 9947=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1736.34191860=T 9948=T Molecule=T pbc="F F F" CC1CCC1OC=O
C      -0.03552998       1.53429613       0.16470351 
C       0.02004834       0.03578398      -0.03405210 
C       0.66631360      -0.61833971      -1.22614758 
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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 
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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
Properties=species:S:1:pos:R:3 9949=T -1732.55615397=T Molecule=T pbc="F F F" CC1COC1CC=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
Properties=species:S:1:pos:R:3 -1546.84974670=T CC1COC1OC=O Molecule=T 9950=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1NCC1CC=O 9951=T Molecule=T pbc="F F F" -1789.06400917=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1358.31766428=T OC1COC1OC=O 9952=T
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
Properties=species:S:1:pos:R:3 -1660.41390036=T CC1COCOC1O=T Molecule=T pbc="F F F" 9953=T
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
Properties=species:S:1:pos:R:3 9954=T Molecule=T pbc="F F F" CC1CCC1CCO=T -2033.63394218=T
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
Properties=species:S:1:pos:R:3 9955=T CC1CCC1OCO=T Molecule=T pbc="F F F" -1849.96882321=T
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
Properties=species:S:1:pos:R:3 CC1COC1CCO=T -1847.54726417=T 9956=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC1OCO=T 9957=T Molecule=T -1664.73493056=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1907.20960946=T Molecule=T 9958=T pbc="F F F" CC1NCC1CCO=T
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
Properties=species:S:1:pos:R:3 9959=T Molecule=T CCC1CCCC1C=T pbc="F F F" -2221.26805855=T
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
Properties=species:S:1:pos:R:3 CCC1CCCC1O=T 9960=T Molecule=T -2034.92974924=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2092.80055500=T Molecule=T 9961=T pbc="F F F" CCC1CCCN1C=T
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
Properties=species:S:1:pos:R:3 CCC1CCOC1O=T pbc="F F F" Molecule=T -1847.88737430=T 9962=T
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
Properties=species:S:1:pos:R:3 -2036.39184630=T CCC1OCCC1C=T Molecule=T pbc="F F F" 9963=T
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
Properties=species:S:1:pos:R:3 9964=T CCC1OCCC1O=T -1849.89101204=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OCOC1O=T 9965=T -1661.59361816=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CCCC1C=T -2030.59365881=T 9966=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1842.95891493=T COC1CCCC1O=T 9967=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CCOC1O=T 9968=T Molecule=T pbc="F F F" -1657.85993682=T
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
Properties=species:S:1:pos:R:3 OCC1OCOC1O=T Molecule=T 9969=T pbc="F F F" -1474.52426032=T
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
Properties=species:S:1:pos:R:3 -1426.23991671=T Molecule=T C#CCCC#NC#C=T pbc="F F F" 9970=T
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
Properties=species:S:1:pos:R:3 C#CCCC#NC#N=T -1341.05676131=T Molecule=T pbc="F F F" 9971=T
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
Properties=species:S:1:pos:R:3 -1509.11007221=T pbc="F F F" Molecule=T 9972=T C#CCCC#CC#C=T
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
Properties=species:S:1:pos:R:3 9973=T C#CCCC#CC#N=T Molecule=T pbc="F F F" -1425.68833589=T
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
Properties=species:S:1:pos:R:3 C#CCCC#NC#N=T -1339.89084872=T 9974=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9975=T Molecule=T -1486.24801973=T O=CCCC#CC#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
Properties=species:S:1:pos:R:3 9976=T Molecule=T pbc="F F F" O=CCCC#CC#N -1403.10803516=T
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
Properties=species:S:1:pos:R:3 9977=T -1402.38702678=T Molecule=T pbc="F F F" O=CCCC#NC#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
Properties=species:S:1:pos:R:3 -1318.80841309=T Molecule=T pbc="F F F" O=CCCC#NC#N 9978=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1419.01602771=T 9979=T N=CNCC#CC=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
Properties=species:S:1:pos:R:3 -1388.61068390=T Molecule=T pbc="F F F" 9980=T N=CNCC#NC=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
Properties=species:S:1:pos:R:3 N=CNCC#NC=O -1334.66432235=T Molecule=T pbc="F F F" 9981=T
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
Properties=species:S:1:pos:R:3 9982=T pbc="F F F" Molecule=T O=CCCC#CC=O -1463.00193145=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9983=T O=CCCC#NC=O -1379.64482860=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 9984=T Molecule=T O=CNCC#CC=O -1358.80963170=T
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
Properties=species:S:1:pos:R:3 -1281.08568136=T 9985=T Molecule=T pbc="F F F" O=CNCC#NC=O
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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
Properties=species:S:1:pos:R:3 9986=T NH2+=CNC-C#NC#N Molecule=T pbc="F F F" -1248.17280971=T
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 
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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
Properties=species:S:1:pos:R:3 9987=T -1355.04520240=T Molecule=T pbc="F F F" N=COCC#CC#C
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1269.42153535=T 9988=T N=COCC#CC#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
Properties=species:S:1:pos:R:3 -1483.51772603=T Molecule=T pbc="F F F" O=CCCC#CC#C 9989=T
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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
Properties=species:S:1:pos:R:3 9990=T -1399.43773227=T Molecule=T pbc="F F F" O=CCCC#CC#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
Properties=species:S:1:pos:R:3 9991=T -1377.43725029=T Molecule=T pbc="F F F" O=CNCC#CC#C
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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
Properties=species:S:1:pos:R:3 -1305.15317954=T 9992=T Molecule=T pbc="F F F" O=COCC#CC#C
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C       0.06503062       1.16632431      -0.15198011 
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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
Properties=species:S:1:pos:R:3 9993=T Molecule=T pbc="F F F" O=COCC#CC#N -1218.85682234=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 9994=T -1332.51823997=T N=COCC=OC#C
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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
Properties=species:S:1:pos:R:3 9995=T Molecule=T pbc="F F F" -1246.71322269=T N=COCC=OC#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
Properties=species:S:1:pos:R:3 -1459.99553358=T Molecule=T pbc="F F F" O=CCCC=OC#C 9996=T
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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
Properties=species:S:1:pos:R:3 -1377.08082491=T pbc="F F F" Molecule=T O=CCCC=OC#N 9997=T
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
Properties=species:S:1:pos:R:3 9998=T pbc="F F F" Molecule=T -1356.67421698=T O=CNCC=OC#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
Properties=species:S:1:pos:R:3 9999=T -1282.88600603=T Molecule=T pbc="F F F" O=COCC=OC#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
Properties=species:S:1:pos:R:3 10000=T pbc="F F F" Molecule=T -1195.16080977=T O=COCC=OC#N
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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
Properties=species:S:1:pos:R:3 -1394.87197338=T Molecule=T 10001=T pbc="F F F" N=CNCC=OC=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 
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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
Properties=species:S:1:pos:R:3 -1436.49906902=T pbc="F F F" Molecule=T O=CCCC=OC=O 10002=T
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
Properties=species:S:1:pos:R:3 -1333.98347458=T Molecule=T pbc="F F F" O=CCNC=OC=O 10003=T
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
Properties=species:S:1:pos:R:3 10004=T -1510.70896634=T Molecule=T pbc="F F F" CC#CCC#CC#C=T
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 
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H       0.41403308      -2.98049631       0.87618729 
H      -3.51649880      -3.98992131      -0.14937711 
H       2.04697113      -3.97358705      -2.84766910 
13
Properties=species:S:1:pos:R:3 10005=T CC#CCC#CC#N=T Molecule=T pbc="F F F" -1427.21130137=T
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
Properties=species:S:1:pos:R:3 CC#CCC=OC#C=T 10006=T Molecule=T -1490.53830197=T pbc="F F F"
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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 
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H      -1.94608253      -2.83707112      -0.77837216 
H       1.57873472      -4.05554488      -3.17566233 
13
Properties=species:S:1:pos:R:3 CC#CCC=OC#N=T -1406.27570296=T 10007=T Molecule=T pbc="F F F"
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C       0.13354751      -2.64876935      -0.07569621 
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Properties=species:S:1:pos:R:3 10008=T CC#CCC=OC=O pbc="F F F" -1466.79459868=T Molecule=T
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Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1390.74860866=T CN=CNC=NC#N 10009=T
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14
Properties=species:S:1:pos:R:3 pbc="F F F" 10010=T Molecule=T CN=CNC=OC#C -1418.23603344=T
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13
Properties=species:S:1:pos:R:3 10011=T Molecule=T -1352.67196159=T pbc="F F F" CN=COC=OC#C
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12
Properties=species:S:1:pos:R:3 10012=T pbc="F F F" Molecule=T CN=COC=OC#N -1264.70266414=T
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C       0.55347631      -0.55725156      -0.87199460 
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15
Properties=species:S:1:pos:R:3 10013=T -1447.45789439=T Molecule=T CN=CNC=NC=O pbc="F F F"
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14
Properties=species:S:1:pos:R:3 -1394.33733531=T Molecule=T CN=CNC=OC=O pbc="F F F" 10014=T
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13
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN=COC=OC=O 10015=T -1324.49364888=T
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12
Properties=species:S:1:pos:R:3 NC=NH+C-C#NC#N Molecule=T 10016=T pbc="F F F" -1248.17280971=T
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13
Properties=species:S:1:pos:R:3 10017=T NC=NCC=OC#N Molecule=T pbc="F F F" -1325.17826171=T
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16
Properties=species:S:1:pos:R:3 pbc="F F F" 10018=T Molecule=T CN=CNC=NC=N -1513.64696567=T
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C       0.35663019      -2.83391044      -0.28517377 
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15
Properties=species:S:1:pos:R:3 10019=T -1460.01875143=T Molecule=T CN=CNC=NC=O pbc="F F F"
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C       0.33060032      -2.79891564      -0.51426521 
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14
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN=CNC=OC=O 10020=T -1398.85477598=T
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H       1.32311967      -1.90704887       2.84544836 
14
Properties=species:S:1:pos:R:3 -1385.80697159=T NC=NCC=OC=O Molecule=T pbc="F F F" 10021=T
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H      -2.06459225      -3.50246935      -1.00547117 
16
Properties=species:S:1:pos:R:3 -1613.60545903=T 10022=T CC#CCCOC#C=T pbc="F F F" Molecule=T
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15
Properties=species:S:1:pos:R:3 -1530.83193999=T Molecule=T 10023=T pbc="F F F" CC#CCCOC#N=T
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C       0.05549157      -1.17684893      -0.05315360 
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18
Properties=species:S:1:pos:R:3 -1800.78839609=T CCCC#CC#CC=T 10024=T Molecule=T pbc="F F F"
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C       0.72659351      -0.53322833       1.23986948 
C       0.11596916      -0.11076450       2.50645356 
C      -0.39512013       0.25077842       3.53198578 
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C       1.10056560      -4.63608806       1.01377841 
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17
Properties=species:S:1:pos:R:3 pbc="F F F" 10025=T Molecule=T CCCC#NC#CC=T -1718.80930404=T
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C       0.05884137       0.02459874       0.05295897 
C       0.66750405      -0.52002440      -1.27180537 
C       2.05106066      -0.04162924      -1.44550510 
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C       0.61063671      -1.98072562      -1.34501153 
C       0.54470078      -3.18109228      -1.38240537 
C       0.47531867      -4.63369473      -1.43722465 
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16
Properties=species:S:1:pos:R:3 10026=T -1589.17149532=T Molecule=T pbc="F F F" CNCC#NC#CC=T
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C       0.65828354      -0.54137446      -1.21703273 
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16
Properties=species:S:1:pos:R:3 10027=T -1603.45800340=T Molecule=T pbc="F F F" COCC#CC#CC=T
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15
Properties=species:S:1:pos:R:3 COCC#NC#CC=T -1520.24962030=T Molecule=T pbc="F F F" 10028=T
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16
Properties=species:S:1:pos:R:3 CC#CCCOC=O -1589.27691691=T Molecule=T pbc="F F F" 10029=T
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18
Properties=species:S:1:pos:R:3 -1777.98093693=T CCCC=OC#CC=T Molecule=T 10030=T pbc="F F F"
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Properties=species:S:1:pos:R:3 10031=T -1649.34149578=T CNCC=OC#CC=T Molecule=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 -1580.93982611=T Molecule=T pbc="F F F" COCC=OC#CC=T 10032=T
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C      -0.87310280      -4.22249262      -2.12991454 
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H      -1.42674341      -4.18905852      -3.07425659 
18
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1705.65545055=T 10033=T CCNC=OC=NC
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C      -0.81756649      -0.94414795      -4.39838665 
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17
Properties=species:S:1:pos:R:3 10034=T COCCC#C=NC Molecule=T -1640.54004797=T pbc="F F F"
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C       1.30644391      -2.42682742       1.81007695 
C       2.23248077      -3.11677457       1.47704632 
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H      -0.45000327       2.75946652       2.62839771 
16
Properties=species:S:1:pos:R:3 10035=T -1564.53421855=T Molecule=T pbc="F F F" COCCC#N=NC
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18
Properties=species:S:1:pos:R:3 CCCCC#CC#C=T 10036=T Molecule=T pbc="F F F" -1797.03400693=T
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C       0.08756354      -0.10766214       0.02745654 
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17
Properties=species:S:1:pos:R:3 10037=T Molecule=T CCCCC#CC#N=T pbc="F F F" -1714.20275702=T
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17
Properties=species:S:1:pos:R:3 -1714.16447895=T CCCCC#NC#C=T Molecule=T 10038=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 10039=T Molecule=T pbc="F F F" CCCCC#NC#N=T -1630.50177899=T
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C       0.03352911       0.03154573      -0.00526770 
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16
Properties=species:S:1:pos:R:3 10040=T CNCCC#CC#N=T Molecule=T pbc="F F F" -1585.96178439=T
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16
Properties=species:S:1:pos:R:3 10041=T CNCCC#NC#C=T Molecule=T pbc="F F F" -1585.20689050=T
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15
Properties=species:S:1:pos:R:3 -1502.07820110=T 10042=T Molecule=T pbc="F F F" CNCCC#NC#N=T
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16
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15
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14
Properties=species:S:1:pos:R:3 COCCC#NC#N=T -1435.11917570=T Molecule=T pbc="F F F" 10046=T
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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
Properties=species:S:1:pos:R:3 -1506.38730862=T Molecule=T NCCCC#NC#N=T pbc="F F F" 10047=T
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
Properties=species:S:1:pos:R:3 10048=T OCCCC#CC#C=T -1608.92298337=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCC#CC#N=T -1525.47865671=T Molecule=T pbc="F F F" 10049=T
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
Properties=species:S:1:pos:R:3 OCCCC#NC#C=T -1525.88214530=T Molecule=T pbc="F F F" 10050=T
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
Properties=species:S:1:pos:R:3 -1441.37356258=T OCCCC#NC#N=T Molecule=T pbc="F F F" 10051=T
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
Properties=species:S:1:pos:R:3 -1771.03189707=T CCCCC#CC=O Molecule=T 10052=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10053=T Molecule=T pbc="F F F" -1688.04816236=T CCCCC#NC=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
Properties=species:S:1:pos:R:3 CCNCC#CC=O 10054=T Molecule=T pbc="F F F" -1663.26655840=T
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
Properties=species:S:1:pos:R:3 CCNCC#NC=O 10055=T Molecule=T pbc="F F F" -1580.00860206=T
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
Properties=species:S:1:pos:R:3 10056=T pbc="F F F" Molecule=T -1562.03171079=T CNCCC#NC=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
Properties=species:S:1:pos:R:3 10057=T COCCC#CC=O Molecule=T pbc="F F F" -1577.72572261=T
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
Properties=species:S:1:pos:R:3 -1495.56904538=T COCCC#NC=O Molecule=T pbc="F F F" 10058=T
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
Properties=species:S:1:pos:R:3 OCCCC#CC=O Molecule=T pbc="F F F" 10059=T -1581.73739064=T
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
Properties=species:S:1:pos:R:3 -1499.53490522=T 10060=T OCCCC#NC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1708.24580963=T 10061=T Molecule=T CC#CCCOCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10062=T CCCCCC#CC=T Molecule=T -2086.86745297=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10063=T -1898.04420616=T Molecule=T pbc="F F F" CCCCOC#CC=T
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
Properties=species:S:1:pos:R:3 CCCOCC#CC=T pbc="F F F" Molecule=T -1893.60081161=T 10064=T
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
Properties=species:S:1:pos:R:3 COCCOC#CC=T Molecule=T -1706.80818544=T pbc="F F F" 10065=T
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
Properties=species:S:1:pos:R:3 10066=T -1887.12993396=T Molecule=T pbc="F F F" CCCCC#COC=T
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
Properties=species:S:1:pos:R:3 CCCCC#NOC=T Molecule=T -1805.79278410=T pbc="F F F" 10067=T
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
Properties=species:S:1:pos:R:3 10068=T -2078.52408707=T Molecule=T CCCCCCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1996.59958834=T 10069=T Molecule=T pbc="F F F" CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 10070=T -1889.42348107=T pbc="F F F" CCCCOCC#C=T Molecule=T
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
Properties=species:S:1:pos:R:3 10071=T -1809.34197766=T CCCCOCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCNCCCC#N=T 10072=T Molecule=T -1864.14551713=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10073=T Molecule=T COCCOCC#C=T -1700.13587726=T
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
Properties=species:S:1:pos:R:3 -1618.68891324=T Molecule=T 10074=T pbc="F F F" COCCOCC#N=T
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
Properties=species:S:1:pos:R:3 10075=T OCCCOCC#C=T Molecule=T -1705.39817166=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCOCC#N=T Molecule=T pbc="F F F" -1622.07620935=T 10076=T
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
Properties=species:S:1:pos:R:3 CCCCCCC=O pbc="F F F" Molecule=T -2052.31803662=T 10077=T
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
Properties=species:S:1:pos:R:3 10078=T -1951.68559810=T Molecule=T CCCCCNC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 10079=T -1884.10282829=T Molecule=T CCCCCOC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1861.22069550=T 10080=T CCCCC=OOC=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1864.19697291=T CCCCOCC=O Molecule=T 10081=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1764.14435313=T Molecule=T pbc="F F F" 10082=T CCCCONC=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
Properties=species:S:1:pos:R:3 -1745.77526845=T Molecule=T pbc="F F F" CCCCOOC=N 10083=T
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
Properties=species:S:1:pos:R:3 10084=T pbc="F F F" Molecule=T -1695.92591623=T CCCCOOC=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
Properties=species:S:1:pos:R:3 10085=T pbc="F F F" Molecule=T -1675.21559371=T COCCOCC=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
Properties=species:S:1:pos:R:3 -1679.60878751=T 10086=T Molecule=T pbc="F F F" OCCCOCC=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
Properties=species:S:1:pos:R:3 -1579.63711645=T 10087=T Molecule=T OCCCONC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1564.07048905=T 10088=T OCCCOOC=N Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCOOC=O Molecule=T 10089=T pbc="F F F" -1505.77234934=T
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
Properties=species:S:1:pos:R:3 10090=T -1706.10851238=T Molecule=T pbc="F F F" CCCNC=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
Properties=species:S:1:pos:R:3 CCCOC=O=NC 10091=T -1636.77122609=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10092=T -1519.80848115=T CN=CCONC=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 10093=T -1446.79963696=T Molecule=T CN=CCOOC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNCNC=O=NC -1592.10321956=T Molecule=T pbc="F F F" 10094=T
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
Properties=species:S:1:pos:R:3 -1623.42598222=T COCCC=O=NC pbc="F F F" 10095=T Molecule=T
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
Properties=species:S:1:pos:R:3 COCNC=O=NC Molecule=T 10096=T pbc="F F F" -1519.52610189=T
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
Properties=species:S:1:pos:R:3 10097=T CCCCC=OC#C=T -1771.15112386=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1688.63300118=T 10098=T Molecule=T pbc="F F F" CCCCC=OC#N=T
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
Properties=species:S:1:pos:R:3 10099=T -1666.55345300=T Molecule=T pbc="F F F" CCCNC=OC#C=T
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
Properties=species:S:1:pos:R:3 CCCNC=OC#N=T -1583.38209296=T Molecule=T 10100=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1646.74925416=T 10101=T Molecule=T CCCOC=NC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1562.52116817=T CCCOC=NC#N=T Molecule=T pbc="F F F" 10102=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1596.75431975=T Molecule=T CCCOC=OC#C=T 10103=T
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
Properties=species:S:1:pos:R:3 10104=T CCCOC=OC#N=T Molecule=T pbc="F F F" -1511.81024546=T
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
Properties=species:S:1:pos:R:3 10105=T -1562.07877400=T CNCCC=OC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10106=T Molecule=T COCCC=OC#C=T -1577.05491499=T
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
Properties=species:S:1:pos:R:3 -1493.08473539=T 10107=T COCCC=OC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NCCNC=OC#N=T Molecule=T 10108=T pbc="F F F" -1459.04673926=T
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
Properties=species:S:1:pos:R:3 10109=T NCCOC=NC#N=T Molecule=T pbc="F F F" -1439.08127049=T
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
Properties=species:S:1:pos:R:3 NCCOC=OC#N=T pbc="F F F" Molecule=T -1388.44251136=T 10110=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1585.36063032=T OCCCC=OC#C=T 10111=T
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
Properties=species:S:1:pos:R:3 10112=T -1499.91768600=T Molecule=T OCCCC=OC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCNC=OC#C=T Molecule=T 10113=T pbc="F F F" -1479.62528479=T
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
Properties=species:S:1:pos:R:3 -1396.03663095=T 10114=T Molecule=T pbc="F F F" OCCNC=OC#N=T
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
Properties=species:S:1:pos:R:3 OCCOC=NC#C=T -1458.03142894=T 10115=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10116=T -1373.30133538=T Molecule=T pbc="F F F" OCCOC=NC#N=T
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
Properties=species:S:1:pos:R:3 -1407.59284533=T 10117=T OCCOC=OC#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1322.09719022=T 10118=T OCCOC=OC#N=T
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
Properties=species:S:1:pos:R:3 -1745.09818573=T Molecule=T pbc="F F F" CCCCC=OC=O 10119=T
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
Properties=species:S:1:pos:R:3 CCCNC=OC=O Molecule=T 10120=T pbc="F F F" -1644.60128925=T
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
Properties=species:S:1:pos:R:3 10121=T Molecule=T -1622.40565182=T pbc="F F F" CCCOC=NC=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
Properties=species:S:1:pos:R:3 10122=T CCCOC=OC=O -1572.53747432=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10123=T CCNCC=OC=O -1639.10305128=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1552.13400393=T COCCC=OC=O Molecule=T pbc="F F F" 10124=T
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
Properties=species:S:1:pos:R:3 OCCCC=OC=O -1559.31773234=T Molecule=T pbc="F F F" 10125=T
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
Properties=species:S:1:pos:R:3 -1457.25268969=T Molecule=T 10126=T pbc="F F F" OCCNC=OC=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
Properties=species:S:1:pos:R:3 10127=T Molecule=T pbc="F F F" -1434.53182684=T OCCOC=NC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 10128=T Molecule=T OCCOC=OC=O -1384.38001506=T
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
Properties=species:S:1:pos:R:3 10129=T CCN=CNCC#N Molecule=T -1632.32343898=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCN=CNCC=O Molecule=T -1690.47034891=T 10130=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1632.41442785=T Molecule=T 10131=T pbc="F F F" CCNC=NCC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1651.07969701=T 10132=T CCOC=NCC#C=T
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
Properties=species:S:1:pos:R:3 -1565.55768649=T Molecule=T CCOC=NCC#N=T pbc="F F F" 10133=T
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
Properties=species:S:1:pos:R:3 10134=T CCCCC#CC#C=T Molecule=T -1793.70695173=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10135=T Molecule=T -1711.10286025=T pbc="F F F" CCCCC#CC#N=T
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
Properties=species:S:1:pos:R:3 -1626.20584917=T 10136=T Molecule=T pbc="F F F" CCCCC#NC#N=T
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 
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H       0.55189246      -0.34652943       0.85746396 
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H      -1.98890372      -0.15821197      -0.86092254 
H      -0.86012044      -2.45793319       0.82233885 
16
Properties=species:S:1:pos:R:3 -1582.55378046=T 10137=T Molecule=T pbc="F F F" CCNCC#CC#N=T
C      -0.16954222       1.54820349      -0.23959083 
C      -0.29570688       0.07282582      -0.60365234 
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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 
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H       1.67075017      -0.10352716      -1.14926921 
H       0.26254858      -2.48016761      -0.21108936 
H      -0.02420483      -2.67504506      -4.41950006 
15
Properties=species:S:1:pos:R:3 10138=T pbc="F F F" Molecule=T CCNCC#NC#N=T -1497.43463103=T
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
Properties=species:S:1:pos:R:3 -1599.29510559=T CCOCC#CC#C=T 10139=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 10140=T -1515.45105539=T Molecule=T pbc="F F F" CCOCC#CC#N=T
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
Properties=species:S:1:pos:R:3 10141=T CCOCC#NC#N=T Molecule=T pbc="F F F" -1428.88173158=T
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
Properties=species:S:1:pos:R:3 COCCC#CC#C=T 10142=T Molecule=T pbc="F F F" -1598.86212405=T
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
Properties=species:S:1:pos:R:3 -1516.09739015=T 10143=T Molecule=T pbc="F F F" COCCC#CC#N=T
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
Properties=species:S:1:pos:R:3 10145=T OCCCC#CC#C=T -1603.73975516=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCCCC#CC#N=T -1520.89846509=T Molecule=T pbc="F F F" 10146=T
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
Properties=species:S:1:pos:R:3 CCNCC=O=NC -1687.75448792=T Molecule=T pbc="F F F" 10147=T
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
Properties=species:S:1:pos:R:3 10148=T CCOCC=O=NC Molecule=T pbc="F F F" -1623.71024401=T
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
Properties=species:S:1:pos:R:3 10149=T CCCCC=OC#C=T Molecule=T -1770.78779588=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10150=T CCCCC=OC#N=T Molecule=T pbc="F F F" -1687.70616969=T
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
Properties=species:S:1:pos:R:3 CCNCC=OC#C=T 10151=T Molecule=T -1643.78489943=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10152=T -1558.16248740=T Molecule=T pbc="F F F" CCNCC=OC#N=T
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
Properties=species:S:1:pos:R:3 10153=T -1577.49228909=T Molecule=T pbc="F F F" CCOCC=OC#C=T
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 
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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
Properties=species:S:1:pos:R:3 CCOCC=OC#N=T Molecule=T pbc="F F F" 10154=T -1492.79168847=T
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 
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H       0.98873255      -0.25673501       0.77542031 
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H      -0.32795406      -2.37302989      -0.89072630 
H       0.95759333      -1.34073125      -3.42207775 
16
Properties=species:S:1:pos:R:3 -1560.14729985=T CNCCC=OC#N=T Molecule=T pbc="F F F" 10155=T
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
Properties=species:S:1:pos:R:3 10156=T -1576.59495055=T Molecule=T pbc="F F F" COCCC=OC#C=T
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
Properties=species:S:1:pos:R:3 COCCC=OC#N=T Molecule=T 10157=T pbc="F F F" -1492.92848553=T
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
Properties=species:S:1:pos:R:3 -1580.96618151=T 10158=T Molecule=T pbc="F F F" OCCCC=OC#C=T
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
Properties=species:S:1:pos:R:3 OCCCC=OC#N=T 10159=T Molecule=T pbc="F F F" -1497.60907866=T
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
Properties=species:S:1:pos:R:3 -1746.38018758=T Molecule=T pbc="F F F" CCCCC=OC=O 10160=T
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
Properties=species:S:1:pos:R:3 CCCNC=NC=O Molecule=T pbc="F F F" 10161=T -1698.10839416=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCNC=OC=O Molecule=T 10162=T -1646.34827561=T
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
Properties=species:S:1:pos:R:3 -1617.47970249=T 10163=T Molecule=T pbc="F F F" CCNCC=OC=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
Properties=species:S:1:pos:R:3 CCOCC=OC=O 10164=T Molecule=T pbc="F F F" -1554.68859498=T
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
Properties=species:S:1:pos:R:3 10165=T Molecule=T COCCC=OC=O pbc="F F F" -1552.67742713=T
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
Properties=species:S:1:pos:R:3 10166=T OCCCC=OC=O -1554.59635109=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 10167=T OCCNC=NC=O Molecule=T -1521.68598948=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCNC=OC=O Molecule=T -1457.48235816=T pbc="F F F" 10168=T
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
Properties=species:S:1:pos:R:3 CCCCOC=NC -1928.61709500=T Molecule=T pbc="F F F" 10169=T
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
Properties=species:S:1:pos:R:3 10170=T -1935.11872061=T Molecule=T pbc="F F F" CCOCCC=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
Properties=species:S:1:pos:R:3 CCOCCO=NC 10171=T Molecule=T pbc="F F F" -1745.67361191=T
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
Properties=species:S:1:pos:R:3 -1736.00494601=T COCCCO=NC 10172=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCOC=NC -1733.21001884=T 10173=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10174=T -1890.77639149=T Molecule=T pbc="F F F" CCCCCOC#C=T
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
Properties=species:S:1:pos:R:3 -1809.40786615=T CCCCCOC#N=T Molecule=T 10175=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1886.74903572=T pbc="F F F" Molecule=T CCCCOCC#C=T 10176=T
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
Properties=species:S:1:pos:R:3 CCCCOCC#N=T Molecule=T -1804.21773533=T pbc="F F F" 10177=T
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
Properties=species:S:1:pos:R:3 10178=T CCCCCCC#C=T Molecule=T pbc="F F F" -2079.25764564=T
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
Properties=species:S:1:pos:R:3 10179=T Molecule=T pbc="F F F" -1999.13033403=T CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 10180=T CCCCCOC#C=T -1891.91281114=T
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
Properties=species:S:1:pos:R:3 -1810.77269925=T CCCCCOC#N=T 10181=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCNCC#N=T Molecule=T -1868.65668271=T pbc="F F F" 10182=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1886.47042151=T Molecule=T CCCCOCC#C=T 10183=T
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
Properties=species:S:1:pos:R:3 10184=T -1803.90398060=T CCCCOCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10185=T CCNCCCC#N=T Molecule=T -1870.60698214=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCNCCNC#N=T -1748.94419127=T 10186=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10187=T Molecule=T CCNCCOC#N=T -1682.97914086=T
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
Properties=species:S:1:pos:R:3 -1889.86022766=T pbc="F F F" Molecule=T 10188=T CCOCCCC#C=T
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 
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H       4.12396009      -2.80340475      -2.78356248 
19
Properties=species:S:1:pos:R:3 10189=T CCOCCCC#N=T Molecule=T pbc="F F F" -1807.40548344=T
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C       0.18144155      -0.00796842       0.08806409 
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H      -0.45460723      -2.19798699      -4.59450566 
18
Properties=species:S:1:pos:R:3 CCOCCNC#N=T -1683.80306080=T Molecule=T pbc="F F F" 10190=T
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C       0.78378698      -2.20777258      -2.82312473 
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H       0.95351684      -3.28483119      -2.92105705 
H      -0.60917097      -0.85497097      -3.40699691 
H      -0.45398338      -2.10591829      -4.44325333 
18
Properties=species:S:1:pos:R:3 -1699.23665619=T CCOCCOC#C=T Molecule=T pbc="F F F" 10191=T
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 
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H      -0.64838222       1.79399889      -1.03434458 
H      -0.53490063       1.89375609       0.73387696 
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H      -1.01116567      -0.45536410       0.01830797 
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H      -0.38055037      -3.56178141      -2.22701021 
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H      -0.48990339      -0.92039744      -3.13756370 
H       3.90046274      -2.86017181      -3.08254130 
17
Properties=species:S:1:pos:R:3 10192=T -1618.50128790=T Molecule=T pbc="F F F" CCOCCOC#N=T
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
Properties=species:S:1:pos:R:3 -1676.72851904=T CNCCCOC#N=T 10193=T pbc="F F F" Molecule=T
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 
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H      -2.10298723       0.10986357      -0.28321242 
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H       0.08771516      -1.19138697      -2.17159997 
H      -1.67433102      -3.29128475      -2.79027576 
18
Properties=species:S:1:pos:R:3 CNCCOCC#N=T 10194=T Molecule=T pbc="F F F" -1673.24521398=T
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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 
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H      -0.82825767      -0.52804192       0.16692929 
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H       1.91655000      -2.10447981      -1.57195152 
H       2.09230341      -1.10371745      -0.11653104 
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H       1.17502119      -4.25743479      -0.92581546 
H      -0.26309411      -4.30237057       0.12577550 
19
Properties=species:S:1:pos:R:3 pbc="F F F" 10195=T Molecule=T CNCCNCC#N=T -1742.75255533=T
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 
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C      -0.80633967      -3.90036363      -0.53891435 
C       1.27476802      -2.60507523      -2.32615808 
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H      -1.85975185      -4.14274963      -0.37623121 
18
Properties=species:S:1:pos:R:3 10196=T CNCCOCC#N=T Molecule=T pbc="F F F" -1675.23881156=T
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C      -0.16373256      -0.55609491      -0.93336976 
C       0.14009031      -2.06025517      -0.86849823 
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C      -0.85322559      -4.14482114      -1.40496245 
C       1.46690851      -2.35054991      -1.46683187 
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H       0.34172261       2.11867713      -1.06430092 
H      -0.39357531       1.74605716       0.50809045 
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H       1.73816064       0.09402427      -0.64952492 
H      -1.13973052      -0.41286965      -0.45742949 
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H      -0.92332379      -4.44172798      -0.34826961 
H      -1.71727126      -4.53554214      -1.94524006 
18
Properties=species:S:1:pos:R:3 10197=T COCCCOC#C=T Molecule=T pbc="F F F" -1697.07425856=T
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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 
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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
Properties=species:S:1:pos:R:3 -1614.09868147=T Molecule=T pbc="F F F" 10198=T COCCCOC#N=T
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 
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C       2.01077094      -0.69860029       0.79054197 
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H       1.22511125       1.50964538      -0.43681464 
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H      -2.09811055      -1.26781605       1.26950682 
H      -2.17038254      -3.55044145       1.53699295 
18
Properties=species:S:1:pos:R:3 COCCCOC#C=T Molecule=T pbc="F F F" -1696.38148810=T 10199=T
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C       0.64540754      -0.57060980      -1.13708922 
C       0.57229202      -2.10502016      -1.07539298 
C      -0.88268130      -2.59581146      -1.12671390 
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C       1.38282276      -2.68259536      -2.14390444 
C       2.05150672      -3.11244539      -3.04522004 
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H      -0.54150092       1.66983324       0.92896890 
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H       0.97994098      -2.41720745      -0.10526766 
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H      -1.78692325      -4.30077109      -0.89522739 
H       2.64274942      -3.51577076      -3.82944077 
17
Properties=species:S:1:pos:R:3 -1615.35119037=T Molecule=T pbc="F F F" 10200=T COCCCOC#N=T
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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 
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C       1.29510841      -2.60190560       0.07514463 
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H       1.66658300      -4.44486894      -1.64794912 
18
Properties=species:S:1:pos:R:3 COCCOCC#C=T -1689.81271898=T Molecule=T pbc="F F F" 10201=T
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O       0.05644837       0.02762529       0.03022064 
C       0.59001151      -0.52232968      -1.15263812 
C       0.52793250      -2.05330033      -1.05328478 
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C       1.30301083      -2.65315626      -2.14158961 
C       1.95228005      -3.11570249      -3.03991108 
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17
Properties=species:S:1:pos:R:3 10202=T -1606.82082665=T Molecule=T pbc="F F F" COCCOCC#N=T
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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 
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H       2.56504955      -4.54346735      -0.18155928 
18
Properties=species:S:1:pos:R:3 OCCCCOC#C=T Molecule=T 10203=T pbc="F F F" -1702.12696480=T
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C      -3.82005994      -3.06444166      -0.14148865 
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H      -4.80360507      -3.45712929      -0.22274647 
17
Properties=species:S:1:pos:R:3 10204=T Molecule=T pbc="F F F" -1621.01007076=T OCCCCOC#N=T
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C       0.03213195       0.04335193      -0.03304823 
C      -1.38402161      -0.51958352       0.01040479 
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H      -2.68974956      -4.34969877      -0.59534129 
20
Properties=species:S:1:pos:R:3 -1865.43379407=T 10205=T Molecule=T CCCCCOC=O pbc="F F F"
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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
Properties=species:S:1:pos:R:3 10206=T -1861.10335123=T CCCCOCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10207=T Molecule=T pbc="F F F" CCCCCCC=O -2054.82619197=T
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
Properties=species:S:1:pos:R:3 CCCCCOC=O Molecule=T pbc="F F F" 10208=T -1865.64338224=T
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
Properties=species:S:1:pos:R:3 CCCCOCC=O -1861.99002211=T Molecule=T pbc="F F F" 10209=T
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
Properties=species:S:1:pos:R:3 -1948.45894441=T Molecule=T 10210=T pbc="F F F" CCCNCCC=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
Properties=species:S:1:pos:R:3 10211=T -1762.35030356=T Molecule=T pbc="F F F" CCNCCOC=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
Properties=species:S:1:pos:R:3 CCOCCCC=O Molecule=T pbc="F F F" -1865.45763943=T 10212=T
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
Properties=species:S:1:pos:R:3 -1676.95630498=T pbc="F F F" Molecule=T CCOCCOC=O 10213=T
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
Properties=species:S:1:pos:R:3 -1672.48718254=T 10214=T Molecule=T pbc="F F F" COCCCOC=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
Properties=species:S:1:pos:R:3 10215=T -1674.98969030=T Molecule=T pbc="F F F" COCCCOC=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
Properties=species:S:1:pos:R:3 -1665.83432715=T 10216=T Molecule=T pbc="F F F" COCCOCC=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
Properties=species:S:1:pos:R:3 10217=T -1676.58230934=T Molecule=T pbc="F F F" OCCCCOC=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
Properties=species:S:1:pos:R:3 -2170.70773810=T pbc="F F F" Molecule=T 10218=T CCCCCCCO=T
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
Properties=species:S:1:pos:R:3 10219=T Molecule=T CCCCCCOC=T pbc="F F F" -2167.05626050=T
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
Properties=species:S:1:pos:R:3 CCCCCOOC=T 10220=T Molecule=T pbc="F F F" -1980.56044631=T
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
Properties=species:S:1:pos:R:3 CCCCOCCO=T -1982.73037406=T Molecule=T 10221=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOCOC=T pbc="F F F" Molecule=T -1982.42854200=T 10222=T
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
Properties=species:S:1:pos:R:3 CCCCOCOC=T -1976.99305498=T Molecule=T pbc="F F F" 10223=T
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
Properties=species:S:1:pos:R:3 10224=T -2360.06813302=T Molecule=T CCCCCCCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10225=T -2171.49589000=T Molecule=T CCCCCCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2169.74388356=T 10226=T Molecule=T CCCCCCOC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCOCO=T -1984.78735010=T 10227=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCOOC=T 10228=T -1983.75258698=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCCCC=T Molecule=T 10229=T pbc="F F F" -2173.20648081=T
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
Properties=species:S:1:pos:R:3 -1987.15117827=T CCOCCCCO=T 10230=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1800.45456105=T CCOCCOCO=T 10231=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10232=T -1794.53589174=T COCCOCCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 10233=T COCCCOCO=T Molecule=T -1793.43900518=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCOOC=T Molecule=T pbc="F F F" -1789.93059974=T 10234=T
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
Properties=species:S:1:pos:R:3 OCCCCOCO=T Molecule=T pbc="F F F" 10235=T -1795.85617166=T
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
Properties=species:S:1:pos:R:3 CC=OCC#CC#C=T Molecule=T 10236=T pbc="F F F" -1489.69053667=T
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
Properties=species:S:1:pos:R:3 10237=T Molecule=T pbc="F F F" -1406.90760499=T CC=OCC#CC#N=T
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
Properties=species:S:1:pos:R:3 -1320.56167455=T 10238=T Molecule=T pbc="F F F" CC=OCC#NC#N=T
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
Properties=species:S:1:pos:R:3 -1366.74888150=T NC=NH2+C-C#CC#N=T 10239=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10240=T Molecule=T pbc="F F F" NC=NH2+C-C#NC#N=T -1283.93833941=T
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
Properties=species:S:1:pos:R:3 NC=OCC#CC#C=T 10241=T Molecule=T pbc="F F F" -1386.04354266=T
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
Properties=species:S:1:pos:R:3 10242=T -1468.49452183=T Molecule=T pbc="F F F" CC=OCC=OC#C=T
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
Properties=species:S:1:pos:R:3 10243=T NC=OCC=OC#C=T Molecule=T pbc="F F F" -1364.77348170=T
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
Properties=species:S:1:pos:R:3 -1463.44181558=T Molecule=T pbc="F F F" 10244=T CC=NNC=NC=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
Properties=species:S:1:pos:R:3 CC=NNC=OC=O Molecule=T -1402.24897469=T pbc="F F F" 10245=T
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
Properties=species:S:1:pos:R:3 CC=ONC=NC=N 10246=T Molecule=T -1457.21566663=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=ONC=NC=O -1404.71571442=T Molecule=T 10247=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10248=T -1350.36335425=T Molecule=T pbc="F F F" CC=ONC=OC=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
Properties=species:S:1:pos:R:3 10251=T NC=ONC=NC=N Molecule=T pbc="F F F" -1363.45947687=T
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
Properties=species:S:1:pos:R:3 NC=ONC=NC=O -1309.73776372=T 10252=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10253=T -1242.52396947=T Molecule=T NC=ONC=OC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1794.37964188=T CCCCC#CC#C=T Molecule=T 10254=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1711.91422999=T 10255=T CCCCC#CC#N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1627.20170669=T Molecule=T pbc="F F F" CCCCC#NC#N=T 10256=T
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
Properties=species:S:1:pos:R:3 -1610.16984468=T pbc="F F F" Molecule=T CCOCC#CC#C=T 10257=T
C       0.05200499       1.53173677       0.09548986 
C       0.01589595       0.01551150      -0.01014104 
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C      -2.76765600       0.33656719      -2.19501127 
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C      -1.34638129      -3.19562181       0.09515099 
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H      -1.30529093      -4.25574152       0.14998597 
15
Properties=species:S:1:pos:R:3 10258=T -1524.66352191=T Molecule=T pbc="F F F" CCOCC#CC#N=T
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C       0.00329152       0.04083070      -0.03918564 
O       0.78822882      -0.45473368      -1.10995519 
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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 
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H      -0.90926318       0.65237806       4.38628154 
16
Properties=species:S:1:pos:R:3 10259=T -1575.75722540=T CNCCC#CC#N=T Molecule=T pbc="F F F"
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 
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N      -1.31748234      -3.14997250      -0.17451890 
H       1.07145428       1.81678710       0.05794835 
H      -0.41920704       1.85149018      -0.89968214 
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H       0.74337473      -1.60168445       1.16496149 
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H      -1.95713915      -0.25123464       0.77738882 
H      -3.15733133       0.72281136      -3.11728850 
15
Properties=species:S:1:pos:R:3 10260=T -1492.55699993=T Molecule=T pbc="F F F" CNCCC#NC#N=T
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 
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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
Properties=species:S:1:pos:R:3 10261=T CCCCC=OC#C=T -1771.33498414=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10262=T Molecule=T -1688.00360918=T pbc="F F F" CCCCC=OC#N=T
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 
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H       0.48730066      -0.28599205      -0.89368524 
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H       1.81606027      -0.11479975       1.20443999 
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H      -2.01232871      -0.15625420       0.87246466 
H      -1.87156635      -0.63767476      -2.17767626 
16
Properties=species:S:1:pos:R:3 pbc="F F F" 10263=T Molecule=T -1586.52654291=T CCOCC=OC#C=T
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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 
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H      -1.81095566      -0.11369949      -0.60508864 
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H      -0.05594708      -2.54072884      -1.75338966 
H      -1.33496549       0.60539438      -4.25759211 
15
Properties=species:S:1:pos:R:3 -1500.44228391=T CCOCC=OC#N=T 10264=T pbc="F F F" Molecule=T
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C      -0.05316019       0.05673610       0.04752535 
O       0.30471404      -0.57059639      -1.16327680 
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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
Properties=species:S:1:pos:R:3 -1638.32870460=T Molecule=T 10265=T pbc="F F F" CNCCC=OC#C=T
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 
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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
Properties=species:S:1:pos:R:3 CNCCC=OC#N=T Molecule=T pbc="F F F" 10266=T -1555.08643599=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1744.47569634=T CCCCC=OC=O 10267=T
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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
Properties=species:S:1:pos:R:3 10268=T CCCNC=NC=O -1707.26375732=T Molecule=T pbc="F F F"
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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 
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H      -1.12595167       1.97353741      -0.67951948 
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H       0.00723539      -0.20513461      -1.05584352 
H       0.62524651      -0.19829109       1.95500873 
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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
Properties=species:S:1:pos:R:3 10269=T CCCNC=OC=O Molecule=T -1646.19139824=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1557.66110734=T CCOCC=OC=O Molecule=T pbc="F F F" 10270=T
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C      -0.06660911      -0.00936186       0.10369248 
O       0.54632235      -0.35198674       1.34050910 
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" CNCCC=OC=O Molecule=T -1614.01647773=T 10271=T
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 
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H       1.21249784       1.77086207      -0.13238055 
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H       0.58843242      -0.09863525       2.19477813 
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H      -1.79626597       0.02535888      -0.78309325 
H      -0.25999738      -2.26541107      -0.87479084 
H      -3.09173003      -0.97173163       1.21713930 
17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 10272=T CN=CC#NNCC -1626.45497042=T
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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 
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C       0.00106427      -2.72502200      -0.13940236 
C       1.40084739      -2.75966033       1.89522402 
H       0.58427973       1.81379091      -0.98742126 
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H       2.32891858      -3.06878572       1.39153332 
18
Properties=species:S:1:pos:R:3 10273=T Molecule=T CN=CC=ONCC pbc="F F F" -1679.63326038=T
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 
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H       1.14378484      -3.60289550      -2.21489343 
H       1.86151727      -2.05190072      -2.66945234 
18
Properties=species:S:1:pos:R:3 CNC=NCCC=O 10274=T Molecule=T pbc="F F F" -1695.29213167=T
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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 
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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
Properties=species:S:1:pos:R:3 -1593.37894631=T CNC=NCCN=O 10275=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10276=T pbc="F F F" Molecule=T CNC=NH+CCO-=O -1528.16251471=T
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
Properties=species:S:1:pos:R:3 10277=T CC=OCCOC#C=T Molecule=T pbc="F F F" -1593.29297752=T
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
Properties=species:S:1:pos:R:3 -1507.57581156=T CC=OCCOC#N=T Molecule=T pbc="F F F" 10278=T
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
Properties=species:S:1:pos:R:3 CCCC#CCC=O -1779.00189483=T Molecule=T pbc="F F F" 10279=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1675.60402208=T 10280=T CCCC#CCN=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
Properties=species:S:1:pos:R:3 -1696.58480117=T Molecule=T CCCC#NCC=O pbc="F F F" 10281=T
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
Properties=species:S:1:pos:R:3 -1593.10723471=T 10282=T Molecule=T pbc="F F F" CCCC#NCN=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
Properties=species:S:1:pos:R:3 CNCC#NCC=O -1567.83178081=T 10284=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1462.69194177=T 10285=T Molecule=T CNCC#NCN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 10286=T COCC#CCC=O -1581.41547829=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1477.89335866=T 10287=T Molecule=T pbc="F F F" COCC#CCN=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
Properties=species:S:1:pos:R:3 -1496.83535949=T Molecule=T pbc="F F F" 10288=T COCC#NCC=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
Properties=species:S:1:pos:R:3 -1393.56487115=T COCC#NCN=O 10290=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 10291=T pbc="F F F" Molecule=T NC=OCCOC#C=T -1490.81628866=T
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
Properties=species:S:1:pos:R:3 NC=OCCOC#N=T -1404.09197001=T Molecule=T pbc="F F F" 10292=T
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
Properties=species:S:1:pos:R:3 10294=T Molecule=T pbc="F F F" -1469.15717183=T NCCC#NCN=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
Properties=species:S:1:pos:R:3 10296=T Molecule=T pbc="F F F" CCCCCOC#C=T -1891.20686298=T
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
Properties=species:S:1:pos:R:3 10297=T CCCCCOC#N=T Molecule=T pbc="F F F" -1810.29516454=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCOCCOC#C=T Molecule=T 10298=T -1708.09395234=T
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
Properties=species:S:1:pos:R:3 10299=T Molecule=T -1625.83624609=T pbc="F F F" CCOCCOC#N=T
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
Properties=species:S:1:pos:R:3 CCCC#CCCC=T Molecule=T pbc="F F F" -2079.35867466=T 10300=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCC#CCCO=T Molecule=T -1896.28968968=T 10301=T
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
Properties=species:S:1:pos:R:3 -1998.45638886=T Molecule=T 10302=T pbc="F F F" CCCC#NCCC=T
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
Properties=species:S:1:pos:R:3 -1814.54340365=T 10303=T Molecule=T pbc="F F F" CCCC#NCCO=T
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
Properties=species:S:1:pos:R:3 CCCC#NNCC=T -1866.75909407=T 10304=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10305=T Molecule=T -1743.40830273=T pbc="F F F" CNCCCNC#N=T
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
Properties=species:S:1:pos:R:3 -1676.49885058=T 10306=T Molecule=T CNCCCOC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10307=T -1871.66182555=T CNCC#NCCC=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNCC#NCCN=T Molecule=T -1748.17549217=T pbc="F F F" 10308=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1684.38664460=T Molecule=T CNCC#NCCO=T 10309=T
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
Properties=species:S:1:pos:R:3 10310=T pbc="F F F" Molecule=T COCC#CCCC=T -1887.02074732=T
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
Properties=species:S:1:pos:R:3 10311=T COCC#CCCO=T Molecule=T pbc="F F F" -1699.37219823=T
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
Properties=species:S:1:pos:R:3 -1804.62498898=T COCC#NCCC=T 10312=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC#NCCN=T 10313=T Molecule=T pbc="F F F" -1681.14744072=T
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
Properties=species:S:1:pos:R:3 -1616.98397001=T 10314=T Molecule=T COCC#NCCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1565.91160184=T Molecule=T 10315=T CC=OCCOC=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
Properties=species:S:1:pos:R:3 pbc="F F F" -1754.56730362=T Molecule=T CCCC=OCC=O 10316=T
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
Properties=species:S:1:pos:R:3 CCCC=OCN=O Molecule=T -1651.31501306=T pbc="F F F" 10317=T
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
Properties=species:S:1:pos:R:3 10318=T -1711.89979727=T Molecule=T pbc="F F F" CCNC=NCC=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
Properties=species:S:1:pos:R:3 10319=T Molecule=T pbc="F F F" -1602.60333551=T CCNC=NCN=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
Properties=species:S:1:pos:R:3 10320=T Molecule=T CCNC=OCC=N pbc="F F F" -1709.56671707=T
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
Properties=species:S:1:pos:R:3 10321=T -1649.57555681=T Molecule=T CCNC=OCC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1554.53422765=T CCNC=OCN=O 10323=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 10324=T -1628.63180077=T CNCC=OCC=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
Properties=species:S:1:pos:R:3 -1527.21811296=T 10325=T CNCC=OCN=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1557.64541960=T COCC=OCC=O Molecule=T pbc="F F F" 10326=T
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
Properties=species:S:1:pos:R:3 -1457.10396995=T Molecule=T pbc="F F F" 10327=T COCC=OCN=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
Properties=species:S:1:pos:R:3 10328=T Molecule=T NC=OCCOC=O pbc="F F F" -1462.74653509=T
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
Properties=species:S:1:pos:R:3 10329=T -1865.25056131=T Molecule=T CCCCCOC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 10330=T Molecule=T pbc="F F F" CCOCCOC=O -1679.67279347=T
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
Properties=species:S:1:pos:R:3 CCCC=OCCC=T -2053.77825116=T 10331=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10332=T -1868.89011623=T Molecule=T pbc="F F F" CCCC=OCCO=T
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
Properties=species:S:1:pos:R:3 10333=T Molecule=T CCNC=OCCC=T pbc="F F F" -1948.36544550=T
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
Properties=species:S:1:pos:R:3 -1734.36714630=T CNCCCOC=O Molecule=T pbc="F F F" 10334=T
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
Properties=species:S:1:pos:R:3 COCC=OCCC=T -1862.02139758=T Molecule=T pbc="F F F" 10335=T
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
Properties=species:S:1:pos:R:3 COCC=OCCO=T 10336=T -1675.39631644=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC=OCCOCO=T pbc="F F F" Molecule=T 10337=T -1687.01026169=T
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
Properties=species:S:1:pos:R:3 -2061.49473510=T 10338=T Molecule=T pbc="F F F" CCCCCCC=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
Properties=species:S:1:pos:R:3 -1956.85753114=T 10339=T Molecule=T pbc="F F F" CCCCCCN=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
Properties=species:S:1:pos:R:3 pbc="F F F" 10341=T Molecule=T -1872.95951514=T CCCCOCC=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
Properties=species:S:1:pos:R:3 10342=T Molecule=T pbc="F F F" -1767.22291459=T CCCCOCN=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
Properties=species:S:1:pos:R:3 -1868.39312873=T CCCOCCC=O Molecule=T pbc="F F F" 10344=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1763.52562880=T 10345=T CCCOCCN=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
Properties=species:S:1:pos:R:3 -1951.68246055=T Molecule=T 10346=T pbc="F F F" CCNCCCC=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
Properties=species:S:1:pos:R:3 10347=T Molecule=T pbc="F F F" CCNCCCN=O -1841.15859026=T
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
Properties=species:S:1:pos:R:3 COCCNH3+CO-=O 10349=T -1538.71596896=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10350=T pbc="F F F" Molecule=T COCCOCC=O -1681.12547789=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" COCCOCN=O Molecule=T 10351=T -1576.57424273=T
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
Properties=species:S:1:pos:R:3 -1586.37154807=T NC=OCCOCO=T Molecule=T pbc="F F F" 10352=T
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
Properties=species:S:1:pos:R:3 10354=T CCCCCOCO=T -1983.68230592=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1800.68109197=T CCOCCOCO=T Molecule=T pbc="F F F" 10355=T
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
Properties=species:S:1:pos:R:3 CCCCCCCC=T 10356=T Molecule=T pbc="F F F" -2357.77772346=T
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T 10357=T Molecule=T pbc="F F F" -2174.39686627=T
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
Properties=species:S:1:pos:R:3 10358=T CCCCOCCC=T Molecule=T pbc="F F F" -2171.16770255=T
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
Properties=species:S:1:pos:R:3 CCCCOCCO=T Molecule=T 10359=T pbc="F F F" -1986.62720786=T
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
Properties=species:S:1:pos:R:3 -2169.24313100=T CCCOCCCC=T 10360=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T 10361=T Molecule=T pbc="F F F" -1985.96016530=T
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
Properties=species:S:1:pos:R:3 COCCOCCC=T -1983.40369172=T Molecule=T pbc="F F F" 10362=T
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
Properties=species:S:1:pos:R:3 COCCOCCO=T -1795.80220584=T pbc="F F F" 10363=T Molecule=T
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
Properties=species:S:1:pos:R:3 C#CC1CCC1C#C=T 10364=T -1655.11270036=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10365=T -1572.55441707=T Molecule=T C#CC1CCC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1CCN1C#N=T 10366=T Molecule=T pbc="F F F" -1445.69522029=T
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
Properties=species:S:1:pos:R:3 C#CC1CCO1C#C=T 10367=T Molecule=T -1463.92688040=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1CCO1C#N=T -1379.61721819=T Molecule=T 10368=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10369=T C#CC1CNC1C#N=T Molecule=T pbc="F F F" -1444.68744008=T
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
Properties=species:S:1:pos:R:3 -1463.00381397=T pbc="F F F" Molecule=T C#CC1COC1C#C=T 10370=T
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
Properties=species:S:1:pos:R:3 -1379.08446265=T C#CC1COC1C#N=T Molecule=T pbc="F F F" 10371=T
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
Properties=species:S:1:pos:R:3 10372=T N#CC1CCC1C#N=T Molecule=T -1487.77726030=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC1CCN1C#N=T Molecule=T 10373=T pbc="F F F" -1360.19329008=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10374=T Molecule=T N#CC1CCO1C#N=T -1292.86654413=T
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
Properties=species:S:1:pos:R:3 10375=T Molecule=T N#CC1CNC1C#N=T pbc="F F F" -1359.41266830=T
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
Properties=species:S:1:pos:R:3 10376=T -1292.88599693=T Molecule=T pbc="F F F" N#CC1COC1C#N=T
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
Properties=species:S:1:pos:R:3 10377=T -1633.35380953=T Molecule=T pbc="F F F" O=CC1CCC1C#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
Properties=species:S:1:pos:R:3 O=CC1CCC1C#N pbc="F F F" Molecule=T -1549.96282117=T 10378=T
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
Properties=species:S:1:pos:R:3 -1423.93946700=T Molecule=T pbc="F F F" O=CC1CCN1C#N 10379=T
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
Properties=species:S:1:pos:R:3 -1442.08515832=T Molecule=T pbc="F F F" O=CC1CCO1C#C 10380=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1356.52800727=T Molecule=T O=CC1CCO1C#N 10381=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 10382=T O=CC1CNC1C#N -1421.51665294=T
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
Properties=species:S:1:pos:R:3 10383=T -1440.49002925=T Molecule=T pbc="F F F" O=CC1COC1C#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
Properties=species:S:1:pos:R:3 -1355.75366059=T 10384=T Molecule=T pbc="F F F" O=CC1COC1C#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
Properties=species:S:1:pos:R:3 -1607.68804473=T 10385=T Molecule=T pbc="F F F" O=CC1CCC1C=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
Properties=species:S:1:pos:R:3 10386=T Molecule=T pbc="F F F" O=CC1CCN1C=O -1484.73634941=T
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
Properties=species:S:1:pos:R:3 10387=T -1416.73691332=T Molecule=T pbc="F F F" O=CC1CCO1C=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
Properties=species:S:1:pos:R:3 -1414.48415432=T Molecule=T pbc="F F F" O=CC1COC1C=O 10388=T
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
Properties=species:S:1:pos:R:3 -2221.37975524=T CCC1CCCCC1=T Molecule=T pbc="F F F" 10389=T
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
Properties=species:S:1:pos:R:3 10390=T CCC1CCCCO1=T -2037.44480719=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCCOC1=T 10391=T Molecule=T pbc="F F F" -2029.82935227=T
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
Properties=species:S:1:pos:R:3 CCC1CCC1OC=T 10392=T Molecule=T -2032.39084593=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2033.83662774=T CCC1COCCC1=T 10393=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10394=T Molecule=T pbc="F F F" -1851.27090536=T CCC1COCCO1=T
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
Properties=species:S:1:pos:R:3 CCC1COCOC1=T -1843.38311133=T Molecule=T 10395=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1COC1OC=T pbc="F F F" Molecule=T -1840.22862123=T 10396=T
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
Properties=species:S:1:pos:R:3 COC1COCCC1=T Molecule=T -1845.59570972=T pbc="F F F" 10397=T
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
Properties=species:S:1:pos:R:3 10398=T -1653.36571400=T Molecule=T COC1COCOC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10399=T Molecule=T pbc="F F F" -1848.99743855=T OCC1COCCC1=T
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
Properties=species:S:1:pos:R:3 10400=T OCC1COCCO1=T Molecule=T -1662.76768838=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1COCOC1=T 10401=T Molecule=T -1658.10654804=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10402=T Molecule=T -1940.68410209=T CCC1CCC1C#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10403=T Molecule=T CCC1CCC1C#N=T -1859.41221321=T
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
Properties=species:S:1:pos:R:3 10404=T -1733.33050066=T Molecule=T CCC1CCN1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1753.10583406=T CCC1CCO1C#C=T Molecule=T 10405=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1670.23316853=T Molecule=T pbc="F F F" 10406=T CCC1CCO1C#N=T
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
Properties=species:S:1:pos:R:3 -1749.97707185=T CCC1COC1C#C=T Molecule=T pbc="F F F" 10407=T
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
Properties=species:S:1:pos:R:3 10408=T -1667.40498335=T Molecule=T pbc="F F F" CCC1COC1C#N=T
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
Properties=species:S:1:pos:R:3 CNC1CCC1C#N=T 10409=T Molecule=T pbc="F F F" -1731.00620558=T
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
Properties=species:S:1:pos:R:3 -1604.11626084=T CNC1CNC1C#N=T Molecule=T pbc="F F F" 10410=T
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
Properties=species:S:1:pos:R:3 -1621.41732441=T Molecule=T pbc="F F F" 10411=T CNC1COC1C#C=T
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
Properties=species:S:1:pos:R:3 CNC1COC1C#N=T Molecule=T 10412=T pbc="F F F" -1538.34762090=T
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
Properties=species:S:1:pos:R:3 10413=T COC1CCC1C#C=T Molecule=T pbc="F F F" -1748.48234430=T
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
Properties=species:S:1:pos:R:3 -1666.00563724=T 10414=T Molecule=T pbc="F F F" COC1CCC1C#N=T
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
Properties=species:S:1:pos:R:3 COC1CNC1C#N=T 10415=T Molecule=T -1537.27269718=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1556.07350838=T 10416=T Molecule=T pbc="F F F" COC1COC1C#C=T
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
Properties=species:S:1:pos:R:3 10417=T -1472.26459872=T COC1COC1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NCC1CCN1C#N=T Molecule=T pbc="F F F" -1611.00819734=T 10418=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" NCC1CCO1C#N=T Molecule=T -1545.53448685=T 10419=T
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
Properties=species:S:1:pos:R:3 10420=T Molecule=T OCC1CCC1C#C=T pbc="F F F" -1753.95171683=T
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
Properties=species:S:1:pos:R:3 OCC1CCC1C#N=T 10421=T Molecule=T pbc="F F F" -1671.81574741=T
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
Properties=species:S:1:pos:R:3 10422=T -1546.06598737=T Molecule=T pbc="F F F" OCC1CCN1C#N=T
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
Properties=species:S:1:pos:R:3 10423=T -1564.76263200=T Molecule=T pbc="F F F" OCC1CCO1C#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC1CCO1C#N=T Molecule=T -1481.10369710=T 10424=T
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
Properties=species:S:1:pos:R:3 OCC1CNC1C#N=T Molecule=T pbc="F F F" -1544.99420120=T 10425=T
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
Properties=species:S:1:pos:R:3 10426=T Molecule=T pbc="F F F" OCC1COC1C#C=T -1562.54501353=T
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
Properties=species:S:1:pos:R:3 -1479.14963261=T OCC1COC1C#N=T Molecule=T 10427=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1915.06791054=T 10428=T Molecule=T CCC1CCC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10429=T Molecule=T -1729.19521326=T CCC1CCO1C=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
Properties=species:S:1:pos:R:3 10430=T pbc="F F F" Molecule=T CCC1COC1C=O -1724.69848040=T
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
Properties=species:S:1:pos:R:3 10431=T -1597.81418324=T Molecule=T pbc="F F F" CNC1COC1C=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
Properties=species:S:1:pos:R:3 -1724.70475550=T 10432=T Molecule=T pbc="F F F" COC1CCC1C=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
Properties=species:S:1:pos:R:3 -1531.21848582=T 10433=T Molecule=T COC1COC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1730.75582931=T pbc="F F F" Molecule=T 10434=T OCC1CCC1C=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
Properties=species:S:1:pos:R:3 10435=T -1539.13640030=T Molecule=T OCC1CCO1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1538.66451318=T OCC1COC1C=O Molecule=T pbc="F F F" 10436=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1573.60110287=T 10437=T C#CC1CC#NCC1=T
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
Properties=species:S:1:pos:R:3 10438=T -1448.84908288=T Molecule=T pbc="F F F" C#CC1CC#NCN1=T
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
Properties=species:S:1:pos:R:3 10439=T -1382.94741094=T Molecule=T pbc="F F F" C#CC1CC#NCO1=T
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
Properties=species:S:1:pos:R:3 C#CCC1CC1C#C=T 10440=T Molecule=T -1655.65737858=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1573.30366338=T Molecule=T 10441=T pbc="F F F" C#CCC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 C#CCC1CN1C#C=T -1528.95254913=T Molecule=T pbc="F F F" 10442=T
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
Properties=species:S:1:pos:R:3 C#CCC1CN1C#N=T Molecule=T -1445.58728866=T pbc="F F F" 10443=T
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
Properties=species:S:1:pos:R:3 10444=T C#CCC1CO1C#C=T -1465.81317387=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10445=T Molecule=T pbc="F F F" -1381.17846174=T C#CCC1CO1C#N=T
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
Properties=species:S:1:pos:R:3 -1489.68928165=T 10446=T Molecule=T pbc="F F F" N#CCC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 -1361.11447398=T 10447=T Molecule=T pbc="F F F" N#CCC1CN1C#N=T
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
Properties=species:S:1:pos:R:3 10448=T N#CCC1CO1C#N=T -1296.52555185=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1633.92358812=T Molecule=T 10449=T O=CC1CC#CCC1
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
Properties=species:S:1:pos:R:3 -1509.73569915=T 10450=T Molecule=T pbc="F F F" O=CC1CC#CCN1
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
Properties=species:S:1:pos:R:3 -1443.38284790=T 10451=T Molecule=T pbc="F F F" O=CC1CC#CCO1
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
Properties=species:S:1:pos:R:3 10452=T -1551.14818656=T Molecule=T pbc="F F F" O=CC1CC#NCC1
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
Properties=species:S:1:pos:R:3 10453=T -1426.68168338=T Molecule=T pbc="F F F" O=CC1CC#NCN1
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
Properties=species:S:1:pos:R:3 -1360.30812431=T Molecule=T pbc="F F F" O=CC1CC#NCO1 10454=T
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
Properties=species:S:1:pos:R:3 -1505.58660654=T Molecule=T pbc="F F F" 10455=T N=COC1CC1C#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
Properties=species:S:1:pos:R:3 -1421.22423353=T Molecule=T 10456=T pbc="F F F" N=COC1CC1C#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
Properties=species:S:1:pos:R:3 10457=T -1631.23282752=T Molecule=T pbc="F F F" O=CCC1CC1C#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
Properties=species:S:1:pos:R:3 10458=T Molecule=T pbc="F F F" O=CCC1CC1C#N -1548.30054859=T
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
Properties=species:S:1:pos:R:3 10459=T -1504.50352520=T Molecule=T pbc="F F F" O=CCC1CN1C#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
Properties=species:S:1:pos:R:3 -1420.53334560=T pbc="F F F" Molecule=T O=CCC1CN1C#N 10460=T
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
Properties=species:S:1:pos:R:3 -1441.53671504=T Molecule=T pbc="F F F" O=CCC1CO1C#C 10461=T
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
Properties=species:S:1:pos:R:3 10462=T Molecule=T pbc="F F F" O=CCC1CO1C#N -1355.94944354=T
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
Properties=species:S:1:pos:R:3 -1524.70493753=T pbc="F F F" Molecule=T 10463=T O=CNC1CC1C#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
Properties=species:S:1:pos:R:3 -1441.51537972=T 10464=T Molecule=T pbc="F F F" O=CNC1CC1C#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
Properties=species:S:1:pos:R:3 -1455.34066834=T 10465=T Molecule=T pbc="F F F" O=COC1CC1C#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
Properties=species:S:1:pos:R:3 10466=T Molecule=T pbc="F F F" O=COC1CC1C#N -1370.22528396=T
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
Properties=species:S:1:pos:R:3 10467=T N=COC1CC1C=O Molecule=T pbc="F F F" -1483.63507030=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1610.02551751=T Molecule=T O=CCC1CC1C=O 10468=T
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
Properties=species:S:1:pos:R:3 -1483.67209336=T Molecule=T pbc="F F F" O=CCC1CN1C=O 10469=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 10470=T O=CCC1CO1C=O -1418.98778978=T
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
Properties=species:S:1:pos:R:3 10471=T pbc="F F F" Molecule=T O=CNC1CC1C=O -1506.50026033=T
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
Properties=species:S:1:pos:R:3 -1433.53220425=T Molecule=T pbc="F F F" O=COC1CC1C=O 10472=T
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
Properties=species:S:1:pos:R:3 CC#CC1CC1C#C=T -1662.14143393=T Molecule=T pbc="F F F" 10473=T
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
Properties=species:S:1:pos:R:3 10474=T -1579.83729197=T Molecule=T CC#CC1CC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10475=T CC#CC1CN1C#C=T -1535.72337630=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1452.37819614=T CC#CC1CN1C#N=T 10476=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC#CC1CO1C#C=T 10477=T Molecule=T pbc="F F F" -1470.98887197=T
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
Properties=species:S:1:pos:R:3 -1386.43824611=T CC#CC1CO1C#N=T Molecule=T 10478=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC#CC1CC1C=O 10479=T Molecule=T pbc="F F F" -1640.90714101=T
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
Properties=species:S:1:pos:R:3 10480=T CC#CC1CN1C=O Molecule=T pbc="F F F" -1514.75012732=T
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
Properties=species:S:1:pos:R:3 10481=T -1449.00658776=T Molecule=T pbc="F F F" CC#CC1CO1C=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
Properties=species:S:1:pos:R:3 10482=T Molecule=T pbc="F F F" CCC1CC#CCC1=T -1938.64344129=T
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 
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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
Properties=species:S:1:pos:R:3 CCC1CC#CCO1=T 10483=T Molecule=T -1753.00041247=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10484=T Molecule=T pbc="F F F" -1857.21530256=T CCC1CC#NCC1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 10485=T CCC1CC#NCN1=T -1731.98072779=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1670.02358037=T Molecule=T CCC1CC#NCO1=T 10486=T
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
Properties=species:S:1:pos:R:3 COC1CC#CCC1=T Molecule=T pbc="F F F" -1744.95197602=T 10487=T
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
Properties=species:S:1:pos:R:3 10488=T Molecule=T -1663.24208554=T pbc="F F F" COC1CC#NCC1=T
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
Properties=species:S:1:pos:R:3 10489=T OCC1CC#CCC1=T Molecule=T pbc="F F F" -1750.56442071=T
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
Properties=species:S:1:pos:R:3 -1627.79407563=T Molecule=T OCC1CC#CCN1=T pbc="F F F" 10490=T
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
Properties=species:S:1:pos:R:3 -1565.74217428=T pbc="F F F" Molecule=T OCC1CC#CCO1=T 10491=T
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
Properties=species:S:1:pos:R:3 -1669.41364116=T Molecule=T 10492=T pbc="F F F" OCC1CC#NCC1=T
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
Properties=species:S:1:pos:R:3 10493=T OCC1CC#NCN1=T Molecule=T pbc="F F F" -1545.55707719=T
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
Properties=species:S:1:pos:R:3 -1483.01948351=T 10494=T Molecule=T pbc="F F F" OCC1CC#NCO1=T
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 
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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
Properties=species:S:1:pos:R:3 10495=T Molecule=T pbc="F F F" CC#CC1COCC1=T -1759.08223425=T
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
Properties=species:S:1:pos:R:3 10496=T Molecule=T pbc="F F F" CC#CC1COCN1=T -1634.74186047=T
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 
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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
Properties=species:S:1:pos:R:3 10497=T CC#CC1COCO1=T Molecule=T pbc="F F F" -1569.72121182=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1946.85001013=T CCC1CC1C#CC=T 10498=T
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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 
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H       0.97135533      -0.05938176      -0.85789757 
H       0.07081322      -0.83924314       3.33085996 
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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
Properties=species:S:1:pos:R:3 -1820.90885970=T CCC1CN1C#CC=T Molecule=T pbc="F F F" 10499=T
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
Properties=species:S:1:pos:R:3 10500=T CCC1CO1C#CC=T -1758.86574348=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10501=T COC1CC1C#CC=T -1752.64524211=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1809.76554655=T 10502=T Molecule=T CCC1CC1NC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1741.01058905=T 10503=T Molecule=T pbc="F F F" CCC1CC1OC=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
Properties=species:S:1:pos:R:3 CCC1CC=OCC1=T -1913.41881566=T Molecule=T 10504=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10505=T -1789.19641366=T Molecule=T pbc="F F F" CCC1CC=OCN1=T
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
Properties=species:S:1:pos:R:3 CCC1CC=OCO1=T -1727.07423125=T Molecule=T pbc="F F F" 10506=T
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
Properties=species:S:1:pos:R:3 COC1CC=OCC1=T -1720.98048680=T Molecule=T pbc="F F F" 10507=T
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
Properties=species:S:1:pos:R:3 10508=T Molecule=T pbc="F F F" OCC1CC1NC=O -1621.19706858=T
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
Properties=species:S:1:pos:R:3 10509=T -1602.69306936=T OCC1CC1OC=N Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1552.57765313=T 10510=T Molecule=T OCC1CC1OC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1CC=OCC1=T -1726.67074266=T Molecule=T pbc="F F F" 10511=T
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
Properties=species:S:1:pos:R:3 10512=T -1605.73147021=T OCC1CC=OCN1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10513=T Molecule=T pbc="F F F" -1540.80181043=T OCC1CC=OCO1=T
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
Properties=species:S:1:pos:R:3 CCC1CCOCC1=T pbc="F F F" Molecule=T -2031.77651416=T 10514=T
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
Properties=species:S:1:pos:R:3 -1846.04124144=T Molecule=T CCC1CCOCO1=T pbc="F F F" 10515=T
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
Properties=species:S:1:pos:R:3 CCC1COCCC1=T 10516=T Molecule=T pbc="F F F" -2028.26120611=T
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
Properties=species:S:1:pos:R:3 -1904.34879379=T Molecule=T 10517=T pbc="F F F" CCC1COCCN1=T
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
Properties=species:S:1:pos:R:3 CCC1COCCO1=T 10518=T Molecule=T -1841.75346924=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1CCCC1=T 10519=T Molecule=T -2221.14820424=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1CCCO1=T -2035.57545648=T Molecule=T pbc="F F F" 10520=T
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
Properties=species:S:1:pos:R:3 CCCC1CC1OC=T -2029.30036179=T Molecule=T pbc="F F F" 10521=T
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
Properties=species:S:1:pos:R:3 CCCC1COCC1=T pbc="F F F" Molecule=T 10522=T -2032.72970104=T
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
Properties=species:S:1:pos:R:3 10523=T -1911.22629757=T Molecule=T CCCC1COCN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1COCO1=T -1849.59482757=T 10524=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CCCC1=T 10525=T Molecule=T pbc="F F F" -2032.59039394=T
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
Properties=species:S:1:pos:R:3 CCOC1COCC1=T 10526=T -1844.68017341=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10527=T COC1CCOCC1=T Molecule=T pbc="F F F" -1840.03032824=T
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
Properties=species:S:1:pos:R:3 COCC1CC1OC=T Molecule=T pbc="F F F" -1834.54715050=T 10528=T
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
Properties=species:S:1:pos:R:3 COCC1COCC1=T pbc="F F F" Molecule=T -1842.68155575=T 10529=T
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
Properties=species:S:1:pos:R:3 10530=T Molecule=T -1716.64878893=T pbc="F F F" COCC1COCN1=T
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
Properties=species:S:1:pos:R:3 10531=T -1653.53890662=T COCC1COCO1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCCC1COCC1=T -1843.16411053=T 10532=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1722.23550574=T 10533=T Molecule=T pbc="F F F" OCCC1COCN1=T
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
Properties=species:S:1:pos:R:3 10534=T -1658.65185377=T Molecule=T pbc="F F F" OCCC1COCO1=T
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
Properties=species:S:1:pos:R:3 CCCC1CC1C#C=T -1940.33144177=T Molecule=T 10535=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1858.71881525=T Molecule=T pbc="F F F" 10536=T CCCC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 -1814.02947339=T CCCC1CN1C#C=T Molecule=T pbc="F F F" 10537=T
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
Properties=species:S:1:pos:R:3 10538=T -1731.42726444=T Molecule=T pbc="F F F" CCCC1CN1C#N=T
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
Properties=species:S:1:pos:R:3 10539=T -1751.53204032=T pbc="F F F" CCCC1CO1C#C=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1667.70807043=T CCCC1CO1C#N=T Molecule=T 10540=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10541=T pbc="F F F" Molecule=T CCNC1CC1C#N=T -1730.19985592=T
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
Properties=species:S:1:pos:R:3 -1748.99564704=T Molecule=T pbc="F F F" CCOC1CC1C#C=T 10542=T
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
Properties=species:S:1:pos:R:3 -1666.22777559=T CCOC1CC1C#N=T Molecule=T pbc="F F F" 10543=T
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
Properties=species:S:1:pos:R:3 10544=T -1602.30024843=T Molecule=T pbc="F F F" CNCC1CN1C#N=T
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
Properties=species:S:1:pos:R:3 10545=T CNCC1CO1C#N=T Molecule=T pbc="F F F" -1538.93120471=T
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
Properties=species:S:1:pos:R:3 -1745.42135311=T 10546=T Molecule=T pbc="F F F" COCC1CC1C#C=T
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 
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H       1.57542065      -3.81209399      -1.99679235 
H       1.06355095      -3.71255029       2.36269138 
17
Properties=species:S:1:pos:R:3 -1663.59913842=T 10547=T COCC1CC1C#N=T Molecule=T pbc="F F F"
C      -0.14760026       1.37270137      -0.06857347 
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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 
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H       1.57209778      -2.29511630      -2.97469882 
H       1.56212611      -3.83940729      -2.00200313 
17
Properties=species:S:1:pos:R:3 -1618.55086115=T Molecule=T 10548=T pbc="F F F" COCC1CN1C#C=T
C       0.00759740       0.67269591       0.37994750 
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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 
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H      -0.07327263      -0.21501670       1.01967822 
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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
Properties=species:S:1:pos:R:3 10549=T COCC1CN1C#N=T Molecule=T pbc="F F F" -1535.66439041=T
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 
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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
Properties=species:S:1:pos:R:3 -1555.04815791=T COCC1CO1C#C=T Molecule=T pbc="F F F" 10550=T
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
Properties=species:S:1:pos:R:3 -1470.99012699=T COCC1CO1C#N=T Molecule=T pbc="F F F" 10551=T
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
Properties=species:S:1:pos:R:3 10552=T Molecule=T pbc="F F F" OCCC1CC1C#C=T -1750.90013828=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCCC1CC1C#N=T Molecule=T 10553=T -1669.09612137=T
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
Properties=species:S:1:pos:R:3 10554=T Molecule=T -1626.10042757=T pbc="F F F" OCCC1CN1C#C=T
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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
Properties=species:S:1:pos:R:3 OCCC1CN1C#N=T 10555=T Molecule=T -1543.80256071=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 10556=T -1561.93695686=T OCCC1CO1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10557=T OCCC1CO1C#N=T Molecule=T pbc="F F F" -1477.85947314=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCC1CC1C=O 10558=T -1918.71374056=T
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
Properties=species:S:1:pos:R:3 -1792.72678194=T CCCC1CN1C=O Molecule=T pbc="F F F" 10559=T
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
Properties=species:S:1:pos:R:3 CCCC1CO1C=O 10560=T Molecule=T -1729.11489204=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCOC1CC1C=O Molecule=T 10561=T -1726.85146539=T
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
Properties=species:S:1:pos:R:3 10562=T COCC1CC1C=O -1724.12932931=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10563=T -1597.61212519=T COCC1CN1C=O Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1532.62410703=T Molecule=T pbc="F F F" COCC1CO1C=O 10564=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1729.81331008=T Molecule=T OCCC1CC1C=O 10565=T
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
Properties=species:S:1:pos:R:3 OCCC1CN1C=O Molecule=T 10566=T pbc="F F F" -1603.58664285=T
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
Properties=species:S:1:pos:R:3 10567=T -1539.41877956=T Molecule=T pbc="F F F" OCCC1CO1C=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
Properties=species:S:1:pos:R:3 -1657.68109662=T CC1CC1C#CC#C=T 10568=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1574.97911366=T CC1CC1C#CC#N=T 10569=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10570=T Molecule=T pbc="F F F" CC1CC1C#NC#N=T -1490.25592270=T
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
Properties=species:S:1:pos:R:3 CC1NC1C#CC#C=T -1532.82302753=T Molecule=T 10571=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1NC1C#CC#N=T -1448.82021745=T Molecule=T pbc="F F F" 10572=T
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
Properties=species:S:1:pos:R:3 CC1NC1C#NC#N=T Molecule=T pbc="F F F" -1362.90413099=T 10573=T
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
Properties=species:S:1:pos:R:3 10574=T CC1OC1C#CC#C=T -1468.90114796=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10575=T Molecule=T -1383.96272126=T pbc="F F F" CC1OC1C#CC#N=T
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
Properties=species:S:1:pos:R:3 -1296.65795634=T 10576=T Molecule=T CC1OC1C#NC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1525.30169904=T 10577=T Molecule=T CN1CC1C#CC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1441.62519387=T 10578=T Molecule=T pbc="F F F" CN1CC1C#CC#N=T
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
Properties=species:S:1:pos:R:3 -1355.63380628=T CN1CC1C#NC#N=T Molecule=T 10579=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10580=T NC1CC1C#CC#N=T Molecule=T pbc="F F F" -1453.02076583=T
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
Properties=species:S:1:pos:R:3 10581=T -1368.59501436=T Molecule=T NC1CC1C#NC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC1C#CC#C=T -1469.48096671=T 10582=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10583=T -1385.95694635=T Molecule=T OC1CC1C#CC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1301.34921713=T OC1CC1C#NC#N=T Molecule=T 10584=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10585=T pbc="F F F" Molecule=T -1636.93688859=T CC1CC1C=OC#C=T
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
Properties=species:S:1:pos:R:3 -1553.70968021=T CC1CC1C=OC#N=T Molecule=T pbc="F F F" 10586=T
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
Properties=species:S:1:pos:R:3 CC1NC1C=OC#C=T Molecule=T pbc="F F F" 10587=T -1509.87626127=T
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
Properties=species:S:1:pos:R:3 10588=T -1425.43419456=T Molecule=T pbc="F F F" CC1NC1C=OC#N=T
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
Properties=species:S:1:pos:R:3 10589=T CC1OC1C=OC#C=T Molecule=T pbc="F F F" -1445.07335841=T
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
Properties=species:S:1:pos:R:3 -1359.52750254=T 10590=T Molecule=T pbc="F F F" CC1OC1C=OC#N=T
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
Properties=species:S:1:pos:R:3 -1502.87451062=T 10591=T Molecule=T pbc="F F F" CN1CC1C=OC#C=T
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
Properties=species:S:1:pos:R:3 10592=T -1418.67089750=T CN1CC1C=OC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10593=T OC1CC1C=OC#C=T Molecule=T pbc="F F F" -1451.98663023=T
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
Properties=species:S:1:pos:R:3 -1368.17458302=T Molecule=T pbc="F F F" 10594=T OC1CC1C=OC#N=T
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
Properties=species:S:1:pos:R:3 CC1CC1C=OC=O Molecule=T -1614.52538791=T pbc="F F F" 10595=T
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
Properties=species:S:1:pos:R:3 10596=T CC1NC1C=OC=O Molecule=T pbc="F F F" -1489.78089804=T
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
Properties=species:S:1:pos:R:3 -1421.85613556=T pbc="F F F" Molecule=T 10597=T CC1OC1C=OC=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
Properties=species:S:1:pos:R:3 10598=T CN1CC1C=OC=O Molecule=T pbc="F F F" -1480.56152892=T
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
Properties=species:S:1:pos:R:3 -1430.40657959=T 10599=T Molecule=T pbc="F F F" OC1CC1C=OC=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
Properties=species:S:1:pos:R:3 -1848.84809130=T 10600=T CC1CC1COCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1NC1COCO=T 10601=T Molecule=T pbc="F F F" -1727.97219730=T
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
Properties=species:S:1:pos:R:3 10602=T -1664.31261669=T Molecule=T pbc="F F F" CC1OC1COCO=T
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
Properties=species:S:1:pos:R:3 -2221.39669799=T 10603=T Molecule=T pbc="F F F" CCC1CCCC1C=T
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
Properties=species:S:1:pos:R:3 CCC1CCCC1O=T pbc="F F F" Molecule=T -2034.39636619=T 10604=T
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
Properties=species:S:1:pos:R:3 -2092.15422025=T Molecule=T CCC1CCCN1C=T pbc="F F F" 10605=T
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
Properties=species:S:1:pos:R:3 CCC1CCOC1C=T 10606=T Molecule=T pbc="F F F" -2039.30474526=T
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
Properties=species:S:1:pos:R:3 -2030.12804678=T Molecule=T 10607=T pbc="F F F" CCC1CC1COC=T
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
Properties=species:S:1:pos:R:3 CCC1CC1OOC=T -1842.43996460=T 10608=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1COCC1C=T -2033.08047883=T 10609=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10610=T Molecule=T pbc="F F F" CCC1COCC1O=T -1845.63398780=T
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
Properties=species:S:1:pos:R:3 10611=T CCC1COCN1C=T -1906.11146789=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1911.45471102=T 10612=T Molecule=T pbc="F F F" CCC1CONC1C=T
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
Properties=species:S:1:pos:R:3 CCC1COOC1C=T 10613=T Molecule=T pbc="F F F" -1852.20150190=T
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
Properties=species:S:1:pos:R:3 -1720.85121985=T Molecule=T 10614=T pbc="F F F" CN1CC1COCO=T
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
Properties=species:S:1:pos:R:3 10615=T Molecule=T pbc="F F F" COC1COCC1C=T -1841.51062308=T
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
Properties=species:S:1:pos:R:3 COC1COCC1O=T -1653.40273706=T Molecule=T pbc="F F F" 10616=T
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
Properties=species:S:1:pos:R:3 OCC1COCC1O=T Molecule=T pbc="F F F" 10617=T -1659.97025116=T
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
Properties=species:S:1:pos:R:3 10618=T -1752.95146673=T Molecule=T pbc="F F F" CC1CC1COC#C=T
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
Properties=species:S:1:pos:R:3 10619=T -1670.70819320=T CC1CC1COC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10620=T Molecule=T -1611.51083242=T pbc="F F F" CC1NC1CNC#N=T
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
Properties=species:S:1:pos:R:3 -1632.60707326=T 10621=T Molecule=T CC1NC1COC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1NC1COC#N=T -1546.83907903=T 10622=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1546.78574073=T CC1OC1CNC#N=T 10623=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10624=T -1565.77166722=T Molecule=T CC1OC1COC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1481.72179393=T Molecule=T 10625=T pbc="F F F" CC1OC1COC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1940.99283675=T 10626=T CCC1CC1CC#C=T
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
Properties=species:S:1:pos:R:3 -1859.65254934=T CCC1CC1CC#N=T Molecule=T pbc="F F F" 10627=T
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
Properties=species:S:1:pos:R:3 10628=T CCC1CC1OC#C=T Molecule=T pbc="F F F" -1753.26522147=T
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
Properties=species:S:1:pos:R:3 10629=T -1671.39343354=T Molecule=T pbc="F F F" CCC1CC1OC#N=T
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
Properties=species:S:1:pos:R:3 -1809.18761033=T CCC1CN1CC#C=T Molecule=T pbc="F F F" 10630=T
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
Properties=species:S:1:pos:R:3 CCC1CN1CC#N=T Molecule=T pbc="F F F" 10631=T -1726.90856875=T
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
Properties=species:S:1:pos:R:3 -1818.86819891=T CCC1NC1CC#C=T Molecule=T 10632=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1736.26787248=T 10633=T Molecule=T pbc="F F F" CCC1NC1CC#N=T
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
Properties=species:S:1:pos:R:3 CCC1OC1CC#C=T 10634=T Molecule=T pbc="F F F" -1755.38557597=T
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
Properties=species:S:1:pos:R:3 10635=T CCC1OC1CC#N=T Molecule=T pbc="F F F" -1671.97262478=T
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
Properties=species:S:1:pos:R:3 10636=T CN1CC1CNC#N=T Molecule=T pbc="F F F" -1603.07208508=T
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
Properties=species:S:1:pos:R:3 10637=T -1621.63946276=T Molecule=T pbc="F F F" CN1CC1COC#C=T
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
Properties=species:S:1:pos:R:3 CN1CC1COC#N=T -1538.52269604=T Molecule=T pbc="F F F" 10638=T
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
Properties=species:S:1:pos:R:3 CNC1CC1CC#N=T pbc="F F F" Molecule=T -1729.74679408=T 10639=T
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
Properties=species:S:1:pos:R:3 -1609.81028176=T Molecule=T pbc="F F F" 10640=T CNC1CC1NC#N=T
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
Properties=species:S:1:pos:R:3 CNC1CC1OC#N=T -1543.34134125=T Molecule=T pbc="F F F" 10641=T
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
Properties=species:S:1:pos:R:3 10642=T COC1CC1CC#C=T Molecule=T pbc="F F F" -1747.69607493=T
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
Properties=species:S:1:pos:R:3 -1664.95330386=T Molecule=T 10643=T pbc="F F F" COC1CC1CC#N=T
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
Properties=species:S:1:pos:R:3 COC1CC1NC#N=T 10644=T Molecule=T -1540.33619841=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10645=T -1559.65093986=T Molecule=T pbc="F F F" COC1CC1OC#C=T
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
Properties=species:S:1:pos:R:3 10646=T COC1CC1OC#N=T Molecule=T -1476.02463546=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10647=T NC1CC1COC#N=T -1547.26704049=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1566.33140567=T pbc="F F F" Molecule=T OCC1CC1OC#C=T 10648=T
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
Properties=species:S:1:pos:R:3 -1483.72543166=T OCC1CC1OC#N=T Molecule=T pbc="F F F" 10649=T
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
Properties=species:S:1:pos:R:3 CC1CC1COC=O Molecule=T 10650=T pbc="F F F" -1730.41007159=T
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
Properties=species:S:1:pos:R:3 -1609.34717977=T 10651=T Molecule=T CC1NC1COC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1OC1COC=O -1541.35276375=T 10652=T
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
Properties=species:S:1:pos:R:3 CCC1CC1CC=O -1919.44855415=T Molecule=T pbc="F F F" 10653=T
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
Properties=species:S:1:pos:R:3 10654=T -1730.64413262=T pbc="F F F" CCC1CC1OC=O Molecule=T
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
Properties=species:S:1:pos:R:3 10655=T -1787.93323710=T Molecule=T pbc="F F F" CCC1CN1CC=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
Properties=species:S:1:pos:R:3 -1797.34776167=T 10656=T Molecule=T pbc="F F F" CCC1NC1CC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 10657=T Molecule=T -1733.08828200=T CCC1OC1CC=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
Properties=species:S:1:pos:R:3 CN1CC1COC=O -1601.48323111=T Molecule=T 10658=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10659=T Molecule=T pbc="F F F" COC1CC1CC=O -1725.49980999=T
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
Properties=species:S:1:pos:R:3 10660=T COC1CC1OC=O -1537.15096034=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1CC1OC=O Molecule=T 10661=T pbc="F F F" -1543.73227965=T
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
Properties=species:S:1:pos:R:3 -1643.11785686=T CC=OC1CC1C#C=T Molecule=T pbc="F F F" 10662=T
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
Properties=species:S:1:pos:R:3 -1560.44724938=T CC=OC1CC1C#N=T Molecule=T pbc="F F F" 10663=T
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
Properties=species:S:1:pos:R:3 10664=T CC=OC1CN1C#C=T Molecule=T pbc="F F F" -1517.13466330=T
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
Properties=species:S:1:pos:R:3 10665=T -1433.28371050=T pbc="F F F" CC=OC1CN1C#N=T Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10666=T Molecule=T -1447.99190495=T CC=OC1CO1C#C=T
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
Properties=species:S:1:pos:R:3 -1362.71023056=T CC=OC1CO1C#N=T 10667=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1539.10753487=T Molecule=T 10669=T pbc="F F F" NC=OC1CC1C#C=T
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
Properties=species:S:1:pos:R:3 NC=OC1CC1C#N=T -1456.31581805=T 10670=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=OC1CN1C#C=T 10671=T -1413.44939121=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10672=T -1329.55576777=T Molecule=T pbc="F F F" NC=OC1CN1C#N=T
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
Properties=species:S:1:pos:R:3 10673=T NC=OC1CO1C#C=T Molecule=T -1344.69380620=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=OC1CO1C#N=T Molecule=T -1259.29729758=T pbc="F F F" 10674=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC=OC1CC1C=O Molecule=T -1619.21727621=T 10675=T
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
Properties=species:S:1:pos:R:3 -1494.29331863=T Molecule=T 10676=T pbc="F F F" CC=OC1CN1C=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
Properties=species:S:1:pos:R:3 10677=T CC=OC1CO1C=O Molecule=T pbc="F F F" -1423.99406032=T
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
Properties=species:S:1:pos:R:3 -1518.50702651=T 10678=T Molecule=T NC=OC1CC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=OC1CN1C=O 10679=T Molecule=T pbc="F F F" -1393.51027783=T
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
Properties=species:S:1:pos:R:3 NC=OC1CO1C=O 10680=T -1322.89349973=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1CC1C#C=T 10681=T Molecule=T pbc="F F F" -1941.17544200=T
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
Properties=species:S:1:pos:R:3 10682=T Molecule=T -1859.67200213=T pbc="F F F" CCCC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 10683=T -1812.81838012=T CCCC1CN1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1730.43454446=T pbc="F F F" Molecule=T CCCC1CN1C#N=T 10684=T
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
Properties=species:S:1:pos:R:3 -1751.12039410=T Molecule=T pbc="F F F" CCCC1CO1C#C=T 10685=T
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
Properties=species:S:1:pos:R:3 -1667.45643913=T CCCC1CO1C#N=T 10686=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1611.14938697=T Molecule=T 10687=T pbc="F F F" CCNC1CN1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10688=T Molecule=T CCNC1CO1C#N=T -1546.51214660=T
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
Properties=species:S:1:pos:R:3 10689=T Molecule=T pbc="F F F" CCOC1CC1C#C=T -1755.89009358=T
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
Properties=species:S:1:pos:R:3 10690=T CCOC1CC1C#N=T Molecule=T -1673.63740740=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10691=T -1629.75316019=T Molecule=T pbc="F F F" CCOC1CN1C#C=T
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
Properties=species:S:1:pos:R:3 CCOC1CN1C#N=T 10692=T Molecule=T -1546.26239783=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10693=T -1567.84056594=T Molecule=T CCOC1CO1C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1483.36524123=T Molecule=T 10694=T pbc="F F F" CCOC1CO1C#N=T
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
Properties=species:S:1:pos:R:3 CNCC1CC1C#N=T 10695=T Molecule=T pbc="F F F" -1728.79548973=T
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
Properties=species:S:1:pos:R:3 -1917.38969558=T Molecule=T pbc="F F F" CCCC1CC1C=O 10696=T
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
Properties=species:S:1:pos:R:3 CCCC1CN1C=O Molecule=T pbc="F F F" 10697=T -1791.80371551=T
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
Properties=species:S:1:pos:R:3 10698=T -1728.77289938=T Molecule=T CCCC1CO1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 10699=T CCOC1CC1C=O Molecule=T pbc="F F F" -1734.89990184=T
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
Properties=species:S:1:pos:R:3 -1608.45109625=T 10700=T Molecule=T pbc="F F F" CCOC1CN1C=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
Properties=species:S:1:pos:R:3 -1544.45391554=T 10701=T Molecule=T pbc="F F F" CCOC1CO1C=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
Properties=species:S:1:pos:R:3 -1787.81903038=T 10702=T Molecule=T CNCC1CC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 10703=T CC=OC1COCC1=T Molecule=T pbc="F F F" -1736.74289715=T
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
Properties=species:S:1:pos:R:3 10704=T Molecule=T -1614.47204960=T pbc="F F F" CC=OC1COCN1=T
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
Properties=species:S:1:pos:R:3 CC=OC1COCO1=T -1546.69035929=T Molecule=T pbc="F F F" 10705=T
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
Properties=species:S:1:pos:R:3 -1923.09250163=T CCC1CC1CC=O Molecule=T 10706=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1818.31661808=T 10707=T Molecule=T pbc="F F F" CCC1CC1CN=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
Properties=species:S:1:pos:R:3 CCC1CN1CC=O -1799.12863354=T Molecule=T pbc="F F F" 10708=T
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
Properties=species:S:1:pos:R:3 CCC1CN1CN=O 10709=T Molecule=T -1696.72599080=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10710=T pbc="F F F" Molecule=T -1736.09593489=T CCC1CO1CC=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
Properties=species:S:1:pos:R:3 -1633.30988386=T CCC1CO1CN=O Molecule=T 10711=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1730.76837950=T Molecule=T pbc="F F F" COC1CC1CC=O 10713=T
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
Properties=species:S:1:pos:R:3 10714=T -1627.45333799=T COC1CC1CN=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10715=T Molecule=T NC=OC1COCC1=T pbc="F F F" -1632.10757572=T
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
Properties=species:S:1:pos:R:3 -1511.01581847=T 10716=T Molecule=T NC=OC1COCN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=OC1COCO1=T -1443.36716016=T 10717=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10721=T -2031.27074152=T Molecule=T pbc="F F F" CCCC1COCC1=T
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
Properties=species:S:1:pos:R:3 -1911.05373247=T CCCC1COCN1=T Molecule=T pbc="F F F" 10722=T
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
Properties=species:S:1:pos:R:3 -1848.94661028=T CCCC1COCO1=T Molecule=T pbc="F F F" 10723=T
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
Properties=species:S:1:pos:R:3 CCOC1COCC1=T 10724=T Molecule=T -1848.50860868=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10725=T Molecule=T pbc="F F F" -1724.76625142=T CCOC1COCN1=T
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
Properties=species:S:1:pos:R:3 -1665.11331877=T CCOC1COCO1=T 10726=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2219.49346177=T CCC1CC1CCC=T 10727=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CC1CCO=T -2035.37026089=T Molecule=T 10728=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10729=T -1910.77072570=T Molecule=T CCC1CN1CCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CO1CCC=T pbc="F F F" Molecule=T -2035.64887509=T 10730=T
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
Properties=species:S:1:pos:R:3 CCC1CO1CCO=T Molecule=T pbc="F F F" -1849.21581185=T 10731=T
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
Properties=species:S:1:pos:R:3 10732=T pbc="F F F" Molecule=T -2025.36775995=T COC1CC1CCC=T
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
Properties=species:S:1:pos:R:3 COC1CC1CCO=T -1843.30467265=T Molecule=T 10733=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10734=T Molecule=T CCCC#CC1CC1=T -1936.06688741=T
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
Properties=species:S:1:pos:R:3 -1749.78881901=T 10735=T Molecule=T CCCC#CC1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10736=T -1810.88188589=T Molecule=T pbc="F F F" CCCC#CN1CC1=T
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
Properties=species:S:1:pos:R:3 10737=T Molecule=T -1854.95752349=T pbc="F F F" CCCC#NC1CC1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1731.86714858=T Molecule=T CCCC#NC1CN1=T 10738=T
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
Properties=species:S:1:pos:R:3 -1667.90699093=T Molecule=T CCCC#NC1CO1=T pbc="F F F" 10739=T
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
Properties=species:S:1:pos:R:3 CCCC#NN1CC1=T -1729.10359687=T Molecule=T pbc="F F F" 10740=T
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
Properties=species:S:1:pos:R:3 CCNC#NC1CC1=T Molecule=T pbc="F F F" 10741=T -1732.15329289=T
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
Properties=species:S:1:pos:R:3 CCNC#NC1CN1=T Molecule=T 10742=T pbc="F F F" -1609.91193829=T
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
Properties=species:S:1:pos:R:3 CCNC#NC1CO1=T 10743=T Molecule=T -1545.85451668=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC#CC1CC1=T 10744=T Molecule=T -1752.57998113=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1628.15865863=T 10745=T Molecule=T CCOC#CC1CN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10746=T Molecule=T pbc="F F F" CCOC#CC1CO1=T -1563.48188517=T
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
Properties=species:S:1:pos:R:3 10747=T -1669.95580934=T Molecule=T CCOC#NC1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1544.69362416=T Molecule=T CCOC#NC1CN1=T pbc="F F F" 10748=T
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
Properties=species:S:1:pos:R:3 CCOC#NC1CO1=T pbc="F F F" Molecule=T -1480.24212660=T 10749=T
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
Properties=species:S:1:pos:R:3 10750=T CCCC=OC1CC1=T Molecule=T pbc="F F F" -1912.49135666=T
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
Properties=species:S:1:pos:R:3 10751=T -1725.40066350=T CCCC=OC1CO1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCC=ON1CC1=T 10752=T Molecule=T pbc="F F F" -1783.94917948=T
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
Properties=species:S:1:pos:R:3 CCOC=OC1CC1=T -1728.54134839=T 10753=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10754=T CCOC=OC1CN1=T Molecule=T pbc="F F F" -1602.48410871=T
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
Properties=species:S:1:pos:R:3 CCOC=OC1CO1=T -1538.73981432=T Molecule=T 10755=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCOC1CC1=T -2030.98459721=T Molecule=T pbc="F F F" 10756=T
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
Properties=species:S:1:pos:R:3 -1844.57286929=T CCCCOC1CO1=T Molecule=T pbc="F F F" 10757=T
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
Properties=species:S:1:pos:R:3 10758=T CCCCON1CC1=T -1903.49663594=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10759=T Molecule=T -1850.18029390=T pbc="F F F" CCOCOC1CC1=T
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
Properties=species:S:1:pos:R:3 -1727.44195180=T 10760=T CCOCOC1CN1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10761=T CCOCOC1CO1=T Molecule=T pbc="F F F" -1665.75400594=T
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
Properties=species:S:1:pos:R:3 CCCCCC1CC1=T 10762=T Molecule=T pbc="F F F" -2217.89205761=T
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
Properties=species:S:1:pos:R:3 CCCCCC1CO1=T -2031.57822116=T 10763=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2034.87578342=T CCCCOC1CC1=T Molecule=T 10764=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10765=T -1912.98583413=T Molecule=T pbc="F F F" CCCCOC1CN1=T
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
Properties=species:S:1:pos:R:3 CCCCOC1CO1=T -1851.78358059=T Molecule=T pbc="F F F" 10766=T
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
Properties=species:S:1:pos:R:3 COCCCC1CC1=T -2026.94406374=T Molecule=T pbc="F F F" 10767=T
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
Properties=species:S:1:pos:R:3 10768=T -1905.57055473=T Molecule=T pbc="F F F" COCCCC1CN1=T
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
Properties=species:S:1:pos:R:3 10769=T COCCCC1CO1=T Molecule=T pbc="F F F" -1840.38047852=T
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
Properties=species:S:1:pos:R:3 CC1CCC=OC1C=T 10770=T Molecule=T pbc="F F F" -1925.61195215=T
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
Properties=species:S:1:pos:R:3 CC1CCC=OC1O=T -1738.69445160=T Molecule=T pbc="F F F" 10771=T
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
Properties=species:S:1:pos:R:3 10772=T CC1CCC=ON1C=T -1820.45642537=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1551.29188623=T 10773=T Molecule=T CC1COC=OC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1COC=ON1C=T 10774=T -1632.33473415=T
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
Properties=species:S:1:pos:R:3 -1739.98712111=T CC1COCCC1=O Molecule=T pbc="F F F" 10775=T
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
Properties=species:S:1:pos:R:3 10776=T -1553.92993603=T Molecule=T pbc="F F F" CC1COCOC1=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
Properties=species:S:1:pos:R:3 -1795.12575064=T Molecule=T 10777=T pbc="F F F" CC1NCCCC1=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
Properties=species:S:1:pos:R:3 OC1COC=OC1O=T 10778=T -1358.19906499=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCC1C=T 10779=T Molecule=T pbc="F F F" -2221.74747579=T
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
Properties=species:S:1:pos:R:3 CC1CCCOC1C=T 10780=T Molecule=T pbc="F F F" -2037.13105246=T
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
Properties=species:S:1:pos:R:3 -1854.09846303=T CC1CCCOC1O=T 10781=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10782=T -1851.67439395=T CC1COCCC1O=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 10783=T CC1COCOC1O=T Molecule=T pbc="F F F" -1672.56499372=T
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
Properties=species:S:1:pos:R:3 -1370.09036943=T NH2+=C1OCH-C=OC=C1 Molecule=T pbc="F F F" 10785=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1511.55986918=T Molecule=T 10786=T O=C1CCC=OC=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
Properties=species:S:1:pos:R:3 -1513.78564526=T 10787=T Molecule=T pbc="F F F" N=C1CCC=OCO1
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
Properties=species:S:1:pos:R:3 10788=T Molecule=T -1405.20579931=T pbc="F F F" N=C1CNC=OCO1
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
Properties=species:S:1:pos:R:3 10789=T Molecule=T -1383.79768627=T pbc="F F F" N=C1COC=NCO1
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
Properties=species:S:1:pos:R:3 10790=T -1402.74031461=T Molecule=T pbc="F F F" N=C1COC=OCN1
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
Properties=species:S:1:pos:R:3 -1335.43051142=T Molecule=T 10791=T pbc="F F F" N=C1COC=OCO1
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1325.78129831=T 10792=T N=C1OCC=OCO1
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CCC=OCC1 -1639.57807595=T 10793=T
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
Properties=species:S:1:pos:R:3 10794=T Molecule=T pbc="F F F" O=C1CCC=ONC1 -1532.26830916=T
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
Properties=species:S:1:pos:R:3 10795=T -1462.11275053=T Molecule=T pbc="F F F" O=C1CCC=OOC1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10796=T Molecule=T -1424.11077709=T O=C1CNC=OCN1
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
Properties=species:S:1:pos:R:3 -1418.15194717=T 10797=T Molecule=T pbc="F F F" O=C1CNC=ONC1
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
Properties=species:S:1:pos:R:3 10798=T Molecule=T pbc="F F F" O=C1CNC=OOC1 -1348.41932991=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1353.37037963=T Molecule=T 10799=T O=C1COC=OCN1
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
Properties=species:S:1:pos:R:3 10800=T pbc="F F F" Molecule=T O=C1COC=OCO1 -1282.93118671=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1277.37584538=T Molecule=T 10801=T O=C1COC=OOC1
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
Properties=species:S:1:pos:R:3 CC1=CCC=NOC1 -1686.49005634=T Molecule=T pbc="F F F" 10802=T
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
Properties=species:S:1:pos:R:3 CC1=CCC=OCC1 -1813.29277727=T Molecule=T pbc="F F F" 10803=T
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
Properties=species:S:1:pos:R:3 10804=T -1706.45803516=T CC1=CCC=ONC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 10805=T CC1=CCC=OOC1 pbc="F F F" -1636.16442444=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1709.94322275=T 10806=T CC1=CNC=OCC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1597.01159863=T 10807=T Molecule=T pbc="F F F" CC1=CNC=ONC1
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
Properties=species:S:1:pos:R:3 10808=T CC1=CNC=OOC1 Molecule=T pbc="F F F" -1527.38377546=T
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
Properties=species:S:1:pos:R:3 CC1=NCC=OCO1 -1512.72703679=T Molecule=T 10809=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=NCC=NOC1 10810=T Molecule=T pbc="F F F" -1457.16107331=T
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
Properties=species:S:1:pos:R:3 NC1=NCC=OCO1 10811=T Molecule=T -1399.11393739=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10812=T -1406.30519590=T Molecule=T pbc="F F F" NC1=NCC=OOC1
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
Properties=species:S:1:pos:R:3 10813=T -1813.91903172=T CC1CCC=OC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1704.22661149=T CC1CNC=OC=C1 Molecule=T pbc="F F F" 10814=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1635.99499688=T Molecule=T CC1COC=OC=C1 10815=T
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
Properties=species:S:1:pos:R:3 CC1NCC=OC=C1 Molecule=T 10816=T pbc="F F F" -1686.52080431=T
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
Properties=species:S:1:pos:R:3 10817=T Molecule=T pbc="F F F" CC1OCC=OC=C1 -1621.60243970=T
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
Properties=species:S:1:pos:R:3 -1694.23289568=T 10818=T Molecule=T CN1CCC=OC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 10819=T -1625.59088989=T Molecule=T pbc="F F F" OC1CCC=OC=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 
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C       0.67624146      -0.45502532      -1.28275495 
H       0.88760209       1.76932069       0.13558063 
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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
Properties=species:S:1:pos:R:3 OC1CNC=OC=C1 Molecule=T pbc="F F F" 10820=T -1517.24447746=T
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
Properties=species:S:1:pos:R:3 OC1COC=NC=C1 Molecule=T pbc="F F F" -1499.14082928=T 10821=T
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
Properties=species:S:1:pos:R:3 -1446.51725770=T 10822=T OC1COC=OC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1817.73177926=T Molecule=T 10823=T pbc="F F F" CC1CCC=NOC1=T
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
Properties=species:S:1:pos:R:3 CC1CCC=OCC1=T 10824=T Molecule=T pbc="F F F" -1943.86118253=T
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
Properties=species:S:1:pos:R:3 -1816.89154408=T 10825=T Molecule=T pbc="F F F" CC1CCC=OCN1=T
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
Properties=species:S:1:pos:R:3 10826=T -1752.27375651=T Molecule=T pbc="F F F" CC1CCC=OCO1=T
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
Properties=species:S:1:pos:R:3 10827=T Molecule=T pbc="F F F" CC1CCC=ONC1=T -1836.32362981=T
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
Properties=species:S:1:pos:R:3 CC1CCC=OOC1=T pbc="F F F" Molecule=T -1766.60481776=T 10828=T
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
Properties=species:S:1:pos:R:3 -1709.88800191=T Molecule=T pbc="F F F" CC1CNC=OCN1=T 10829=T
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
Properties=species:S:1:pos:R:3 -1645.71888361=T Molecule=T 10830=T pbc="F F F" CC1CNC=OCO1=T
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
Properties=species:S:1:pos:R:3 -1723.41710607=T 10831=T CC1CNC=ONC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1655.30471826=T Molecule=T CC1CNC=OOC1=T pbc="F F F" 10832=T
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
Properties=species:S:1:pos:R:3 -1691.14743162=T pbc="F F F" Molecule=T CC1COC=NCN1=T 10833=T
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
Properties=species:S:1:pos:R:3 CC1COC=NCO1=T 10834=T -1626.78190286=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10835=T -1631.64384622=T CC1COC=NOC1=T Molecule=T pbc="F F F"
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 
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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 
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H       2.17958555      -3.92583169       0.85971127 
H       1.74491573       0.11980775       1.30485332 
H       0.25042664      -0.33461266       2.14695003 
17
Properties=species:S:1:pos:R:3 10836=T Molecule=T CC1COC=OCN1=T pbc="F F F" -1640.06063073=T
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 
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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
Properties=species:S:1:pos:R:3 CC1COC=OCO1=T 10837=T -1575.84507673=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC=OOC1=T Molecule=T 10838=T pbc="F F F" -1585.24767861=T
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
Properties=species:S:1:pos:R:3 CC1OCC=OCO1=T 10839=T -1564.39428394=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 10840=T -1813.99370535=T Molecule=T pbc="F F F" CN1CCC=OCC1=T
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
Properties=species:S:1:pos:R:3 10841=T OC1CCC=NOC1=T Molecule=T pbc="F F F" -1629.83222639=T
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
Properties=species:S:1:pos:R:3 OC1CCC=OCC1=T -1756.92171915=T 10842=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1648.78238484=T 10843=T Molecule=T OC1CCC=ONC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10844=T -1578.54148492=T Molecule=T pbc="F F F" OC1CCC=OOC1=T
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
Properties=species:S:1:pos:R:3 OC1CNC=ONC1=T Molecule=T 10845=T pbc="F F F" -1535.44413459=T
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
Properties=species:S:1:pos:R:3 OC1CNC=OOC1=T -1466.75569309=T Molecule=T pbc="F F F" 10846=T
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
Properties=species:S:1:pos:R:3 -1442.49931457=T OC1COC=NOC1=T Molecule=T pbc="F F F" 10847=T
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
Properties=species:S:1:pos:R:3 10848=T OC1COC=OOC1=T -1395.76052679=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10849=T -1929.01430849=T Molecule=T pbc="F F F" CC1=CCCOCC1
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
Properties=species:S:1:pos:R:3 CC1=NCCOCO1 Molecule=T pbc="F F F" -1631.08912785=T 10850=T
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
Properties=species:S:1:pos:R:3 CC1CC=CCCO1 -1925.98594780=T Molecule=T pbc="F F F" 10851=T
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
Properties=species:S:1:pos:R:3 -2115.49129740=T CC1CCCC=CC1 10852=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1COCC=NC1 10853=T Molecule=T pbc="F F F" -1819.27357002=T
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
Properties=species:S:1:pos:R:3 -2111.09810361=T CC1CCCCC=C1 10854=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1925.32329780=T 10855=T Molecule=T pbc="F F F" CC1CCCOC=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
Properties=species:S:1:pos:R:3 10856=T Molecule=T pbc="F F F" CC1COCCC=C1 -1922.34137280=T
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
Properties=species:S:1:pos:R:3 10857=T CC1OCCOC=C1 Molecule=T pbc="F F F" -1736.32121079=T
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
Properties=species:S:1:pos:R:3 OC1CCCOC=C1 -1737.45386538=T Molecule=T pbc="F F F" 10858=T
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
Properties=species:S:1:pos:R:3 CC1CCCCCC1=T pbc="F F F" Molecule=T -2243.87345966=T 10859=T
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
Properties=species:S:1:pos:R:3 CC1CCCCOC1=T 10860=T Molecule=T -2056.18286744=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCOCC1=T 10861=T Molecule=T pbc="F F F" -2058.81526967=T
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
Properties=species:S:1:pos:R:3 10862=T -1871.63170510=T Molecule=T CC1CCCOCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10863=T CC1COCCCO1=T Molecule=T pbc="F F F" -1865.52729298=T
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
Properties=species:S:1:pos:R:3 CC1COCCOC1=T Molecule=T pbc="F F F" 10864=T -1871.62166495=T
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
Properties=species:S:1:pos:R:3 -1686.51829427=T CC1OCCOCO1=T Molecule=T pbc="F F F" 10865=T
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
Properties=species:S:1:pos:R:3 OC1CCCOCC1=T 10866=T pbc="F F F" -1872.51649345=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC12CCC1OC2=O -1584.06482326=T Molecule=T 10867=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1458.82460091=T 10868=T Molecule=T CC12NCC1OC2=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12OCC1OC2=O 10869=T Molecule=T pbc="F F F" -1389.57328342=T
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
Properties=species:S:1:pos:R:3 10870=T -1769.53026691=T Molecule=T CC1C2CC1CC2=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 10871=T pbc="F F F" Molecule=T -1583.35699258=T CC1C2CC1OC2=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
Properties=species:S:1:pos:R:3 10872=T Molecule=T CC1C2NC1CC2=O pbc="F F F" -1643.63115961=T
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
Properties=species:S:1:pos:R:3 -1575.79550348=T 10873=T Molecule=T pbc="F F F" CC1C2OC1CC2=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
Properties=species:S:1:pos:R:3 -1639.90689091=T Molecule=T 10874=T pbc="F F F" CN1C2CC1CC2=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
Properties=species:S:1:pos:R:3 -1396.74508914=T 10875=T OC1C2CC1OC2=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1700.53371826=T Molecule=T pbc="F F F" CC12CCC1OC2O=T 10876=T
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
Properties=species:S:1:pos:R:3 -1576.78759595=T Molecule=T pbc="F F F" 10877=T CC12NCC1OC2O=T
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
Properties=species:S:1:pos:R:3 10878=T CC12OCC1OC2O=T -1510.90098423=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10879=T CC1C2CC1CC2C=T -2068.60253485=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2CC1CC2O=T 10880=T -1884.34190939=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1C2CC1OC2C=T pbc="F F F" Molecule=T 10881=T -1884.14236138=T
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
Properties=species:S:1:pos:R:3 CC1C2CC1OC2O=T -1699.35086291=T pbc="F F F" 10882=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1C2OC1CC2C=T -1879.28418307=T Molecule=T pbc="F F F" 10883=T
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
Properties=species:S:1:pos:R:3 10884=T CC1C2OC1CC2O=T -1694.74055084=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10885=T -1752.72932838=T CC1N2CC1OC2C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CN1C2CC1CC2O=T 10886=T -1748.51873985=T Molecule=T pbc="F F F"
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 
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H       2.34263956      -1.27969976       2.37588338 
H      -0.83640845      -1.18068769       2.83217330 
H      -1.55483093       0.94422174       3.10515703 
16
Properties=species:S:1:pos:R:3 OC1C2CC1OC2O=T -1514.78213030=T 10887=T Molecule=T pbc="F F F"
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C       0.06524069       0.02340349      -0.00433061 
C      -0.02568834      -0.65539885       1.40343983 
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C      -1.35457275      -0.65172439       0.06033623 
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H       0.64519134      -3.27672860       0.28148590 
16
Properties=species:S:1:pos:R:3 10888=T CC12CC1C=OC2O=T -1598.40404214=T pbc="F F F" Molecule=T
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 
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H       1.45770516      -0.23268238      -1.65011912 
H       0.13812773      -1.98466450      -2.59228553 
16
Properties=species:S:1:pos:R:3 -1529.08558114=T CC12CN1C=NC2O=T Molecule=T 10889=T pbc="F F F"
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C      -0.03153235       0.02694006      -0.04382843 
C      -0.78832881      -0.84000853       0.87252880 
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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 
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H      -0.83494890       1.92143607      -0.65987976 
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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
Properties=species:S:1:pos:R:3 CC12CN1C=OC2O=T 10890=T Molecule=T pbc="F F F" -1477.43841429=T
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
Properties=species:S:1:pos:R:3 10891=T Molecule=T CC12NC1C=OC2O=T pbc="F F F" -1470.86776264=T
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
Properties=species:S:1:pos:R:3 CC12OC1C=OC2O=T 10892=T Molecule=T pbc="F F F" -1407.11342810=T
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
Properties=species:S:1:pos:R:3 10893=T CC1C=OC2CC12C=T Molecule=T pbc="F F F" -1785.87500605=T
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
Properties=species:S:1:pos:R:3 -1596.66395838=T CC1C=OC2CC12O=T Molecule=T pbc="F F F" 10894=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1658.05132721=T Molecule=T CC1C=OC2NC12C=T 10895=T
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
Properties=species:S:1:pos:R:3 CC1C=OC2OC12C=T Molecule=T 10896=T pbc="F F F" -1595.53695138=T
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
Properties=species:S:1:pos:R:3 10897=T Molecule=T pbc="F F F" -1666.15561200=T CC1C=ON2CC12C=T
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
Properties=species:S:1:pos:R:3 Molecule=T 10898=T CN1C=OC2CC12C=T pbc="F F F" -1671.04328325=T
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
Properties=species:S:1:pos:R:3 OC1C=OC2CC12O=T 10899=T Molecule=T -1409.41387781=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1COC2=O -1598.38082429=T Molecule=T 10900=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10901=T Molecule=T CC12NC1COC2=O pbc="F F F" -1471.04158276=T
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
Properties=species:S:1:pos:R:3 -1404.94663790=T Molecule=T CC12OC1COC2=O pbc="F F F" 10902=T
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
Properties=species:S:1:pos:R:3 CC1C2CC2CC1=O pbc="F F F" Molecule=T -1785.93022688=T 10903=T
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
Properties=species:S:1:pos:R:3 10904=T -1597.97921823=T CC1C2CC2OC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 10905=T -1658.32680386=T CC1C2NC2CC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2OC2CC1=O 10906=T Molecule=T pbc="F F F" -1596.11363258=T
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
Properties=species:S:1:pos:R:3 10907=T -1660.04994487=T Molecule=T pbc="F F F" CC1N2CC2CC1=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
Properties=species:S:1:pos:R:3 -1669.90686361=T CN1C2CC2CC1=O Molecule=T 10908=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10909=T CN1C2CC2OC1=O Molecule=T pbc="F F F" -1479.94656964=T
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
Properties=species:S:1:pos:R:3 OC1C2CC2OC1=O -1410.62685362=T Molecule=T pbc="F F F" 10910=T
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
Properties=species:S:1:pos:R:3 -1714.74680773=T CC12CC1COC2O=T Molecule=T pbc="F F F" 10911=T
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
Properties=species:S:1:pos:R:3 10912=T Molecule=T CC12NC1COC2O=T pbc="F F F" -1590.92099172=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 10913=T CC12OC1COC2O=T -1528.92368369=T
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
Properties=species:S:1:pos:R:3 10914=T Molecule=T -1773.35995720=T pbc="F F F" CC1COC2CCN12=T
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
Properties=species:S:1:pos:R:3 CC1COC2CC12C=T 10915=T Molecule=T pbc="F F F" -1898.17284560=T
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
Properties=species:S:1:pos:R:3 10916=T -1710.31345333=T Molecule=T pbc="F F F" CC1COC2CC12O=T
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
Properties=species:S:1:pos:R:3 10917=T Molecule=T -1776.50566216=T pbc="F F F" CC1COC2NC12C=T
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
Properties=species:S:1:pos:R:3 CC1COC2OC12C=T Molecule=T pbc="F F F" 10918=T -1714.73237502=T
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
Properties=species:S:1:pos:R:3 -2082.97124668=T Molecule=T pbc="F F F" CC1C2CC2CC1C=T 10919=T
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
Properties=species:S:1:pos:R:3 CC1C2CC2CC1O=T 10920=T Molecule=T pbc="F F F" -1898.25567685=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 10921=T Molecule=T CC1C2CC2OC1C=T -1895.84290294=T
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
Properties=species:S:1:pos:R:3 10922=T pbc="F F F" Molecule=T CC1C2CC2OC1O=T -1710.26513511=T
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
Properties=species:S:1:pos:R:3 10923=T -1776.65312689=T CC1C2NC2CC1O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1899.15678045=T Molecule=T CC1C2OC2CC1C=T pbc="F F F" 10924=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1C2OC2CC1O=T -1714.95765091=T 10925=T
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
Properties=species:S:1:pos:R:3 -1764.83210351=T Molecule=T 10926=T pbc="F F F" CC1NCC2CC12O=T
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
Properties=species:S:1:pos:R:3 10927=T OC1C2CC2OC1O=T Molecule=T pbc="F F F" -1526.98342442=T
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
Properties=species:S:1:pos:R:3 CC12CCC#CC1N2=T Molecule=T 10928=T pbc="F F F" -1678.52696118=T
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
Properties=species:S:1:pos:R:3 CC12CCC#CC1O2=T 10929=T -1613.82759738=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10930=T CC12CCC#NC1N2=T Molecule=T pbc="F F F" -1596.23850696=T
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
Properties=species:S:1:pos:R:3 -1531.68284283=T Molecule=T 10931=T pbc="F F F" CC12CCC#NC1O2=T
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
Properties=species:S:1:pos:R:3 -1800.02471706=T pbc="F F F" Molecule=T CC12CC1CC2C#C=T 10932=T
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
Properties=species:S:1:pos:R:3 -1718.38197009=T CC12CC1CC2C#N=T Molecule=T pbc="F F F" 10933=T
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
Properties=species:S:1:pos:R:3 10934=T -1591.03394343=T CC12CC1CN2C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10935=T CC12CC1CO2C#C=T Molecule=T pbc="F F F" -1608.52451486=T
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
Properties=species:S:1:pos:R:3 10936=T CC12CC1CO2C#N=T Molecule=T pbc="F F F" -1524.92519336=T
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
Properties=species:S:1:pos:R:3 10937=T Molecule=T -1673.85640820=T pbc="F F F" CC12CN1CC2C#C=T
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
Properties=species:S:1:pos:R:3 CC12CN1CC2C#N=T 10938=T -1590.99503784=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1611.99966230=T OC12CC1CC2C#C=T Molecule=T 10939=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10940=T OC12CC1CC2C#N=T Molecule=T pbc="F F F" -1530.86143293=T
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
Properties=species:S:1:pos:R:3 10941=T Molecule=T -1654.10366514=T pbc="F F F" CC12CCC=OC1N2=T
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
Properties=species:S:1:pos:R:3 CC12CCC=OC1O2=T 10942=T Molecule=T pbc="F F F" -1589.16647525=T
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
Properties=species:S:1:pos:R:3 -1775.25315326=T 10943=T Molecule=T CC12CC1CC2C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1584.44195646=T pbc="F F F" Molecule=T 10944=T CC12CC1CO2C=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
Properties=species:S:1:pos:R:3 10945=T Molecule=T -1664.78387630=T pbc="F F F" CC12CC1NC2C=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
Properties=species:S:1:pos:R:3 -1650.25201202=T Molecule=T CC12CN1CC2C=O pbc="F F F" 10946=T
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
Properties=species:S:1:pos:R:3 -1587.32347994=T pbc="F F F" Molecule=T OC12CC1CC2C=O 10947=T
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
Properties=species:S:1:pos:R:3 10948=T Molecule=T -1475.77488669=T pbc="F F F" OC12CC1NC2C=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
Properties=species:S:1:pos:R:3 10949=T -1655.38692200=T Molecule=T CN=C1OC2CCC12 pbc="F F F"
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
Properties=species:S:1:pos:R:3 10950=T CC12CCCOC1N2=T Molecule=T pbc="F F F" -1771.06766511=T
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
Properties=species:S:1:pos:R:3 -1708.54575916=T 10951=T Molecule=T pbc="F F F" CC12CCCOC1O2=T
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
Properties=species:S:1:pos:R:3 10952=T CC12CC1CCOC2=T -1893.15465238=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10953=T CC12CC1CCOO2=T Molecule=T pbc="F F F" -1706.54902403=T
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
Properties=species:S:1:pos:R:3 -1769.82205881=T Molecule=T pbc="F F F" 10954=T CC12CN1CCOC2=T
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
Properties=species:S:1:pos:R:3 -2082.30483162=T Molecule=T CCC1CC2CCC12=T pbc="F F F" 10955=T
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
Properties=species:S:1:pos:R:3 10956=T -1897.71539120=T Molecule=T pbc="F F F" CCC1CC2COC12=T
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
Properties=species:S:1:pos:R:3 CCC1CC2OCC12=T pbc="F F F" Molecule=T 10957=T -1894.41782894=T
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
Properties=species:S:1:pos:R:3 10958=T Molecule=T pbc="F F F" CCC1OC2CCC12=T -1894.91983651=T
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
Properties=species:S:1:pos:R:3 10959=T Molecule=T CCN1CC2OCC12=T pbc="F F F" -1764.73609456=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T COC1CC2CCC12=T -1891.61348912=T 10960=T
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
Properties=species:S:1:pos:R:3 COC1CC2CNC12=T pbc="F F F" Molecule=T -1764.53591904=T 10961=T
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
Properties=species:S:1:pos:R:3 COC1CC2COC12=T Molecule=T 10962=T pbc="F F F" -1703.70766115=T
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
Properties=species:S:1:pos:R:3 10963=T COC1CC2OCC12=T Molecule=T pbc="F F F" -1703.39641646=T
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
Properties=species:S:1:pos:R:3 -1705.22121399=T OCC1CC2OCC12=T 10964=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1652.98795330=T 10965=T Molecule=T CC12CCC=C1C2=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 10966=T Molecule=T CC12NCC=C1C2=O pbc="F F F" -1526.80709426=T
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
Properties=species:S:1:pos:R:3 10967=T -1463.11111809=T Molecule=T pbc="F F F" CC12OCC=C1C2=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
Properties=species:S:1:pos:R:3 -1465.16872164=T Molecule=T pbc="F F F" OC12CCC=C1C2=O 10968=T
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
Properties=species:S:1:pos:R:3 CC12CCCC1C2=O -1794.74171484=T Molecule=T pbc="F F F" 10969=T
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
Properties=species:S:1:pos:R:3 10970=T CC12CCCO1C2=O -1601.35145412=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10971=T Molecule=T pbc="F F F" CC12CCOC1C2=O -1598.91357983=T
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
Properties=species:S:1:pos:R:3 10972=T Molecule=T -1668.20380291=T pbc="F F F" CC12CCCN1C2=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
Properties=species:S:1:pos:R:3 -1605.35433702=T CC12CCCO1C2=O 10973=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CCCC1C2=O -1608.41909327=T 10974=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OC12CCOC1C2=O -1411.32464414=T Molecule=T 10975=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1767.82344115=T CC12CCC=C1C2O=T Molecule=T pbc="F F F" 10976=T
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
Properties=species:S:1:pos:R:3 -1640.48043457=T Molecule=T pbc="F F F" CC12NCC=C1C2O=T 10977=T
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
Properties=species:S:1:pos:R:3 10978=T CC12OCC=C1C2O=T Molecule=T pbc="F F F" -1575.00546906=T
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
Properties=species:S:1:pos:R:3 10979=T CC1C2CC1CC=C2 Molecule=T -1948.49031988=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1762.90313940=T Molecule=T 10980=T pbc="F F F" CC1C2CC1OC=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
Properties=species:S:1:pos:R:3 -1761.01747345=T Molecule=T 10981=T pbc="F F F" CC1C2OC1CC=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
Properties=species:S:1:pos:R:3 -1579.30955651=T OC1C2CC1OC=C2 Molecule=T pbc="F F F" 10982=T
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
Properties=species:S:1:pos:R:3 CC12CCCC1C2O=T Molecule=T pbc="F F F" 10983=T -1912.65325411=T
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
Properties=species:S:1:pos:R:3 10984=T Molecule=T pbc="F F F" CC12CCCO1C2O=T -1721.87845285=T
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
Properties=species:S:1:pos:R:3 10985=T pbc="F F F" Molecule=T CC12CCOC1C2O=T -1722.71492297=T
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
Properties=species:S:1:pos:R:3 -1725.14212960=T Molecule=T pbc="F F F" CC12CCCO1C2O=T 10986=T
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
Properties=species:S:1:pos:R:3 -2095.52833866=T 10987=T Molecule=T pbc="F F F" CC1C2CC1CCC2=T
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
Properties=species:S:1:pos:R:3 -1903.66041591=T CC1C2CC1CCO2=T Molecule=T 10988=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 10989=T -1906.04306936=T Molecule=T CC1C2CC1COC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1910.17898427=T CC1C2CC1OCC2=T Molecule=T pbc="F F F" 10990=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1C2CC1OCO2=T -1716.89226261=T 10991=T
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 
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H       1.51334071      -2.73191879       1.24252643 
H      -0.24442427      -2.49394670       1.01667034 
20
Properties=species:S:1:pos:R:3 10992=T CC1C2CCC1CO2=T Molecule=T pbc="F F F" -1910.38104232=T
C      -0.18274298       1.63889730      -0.05834355 
C       0.02229943       0.13469614       0.01563140 
C       1.17197654      -0.61045970      -0.70627225 
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H       0.66843805      -1.65837021       3.06441620 
18
Properties=species:S:1:pos:R:3 pbc="F F F" -1725.83050748=T Molecule=T 10993=T OC1C2CC1OCC2=T
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C      -0.00758259      -0.01849104      -0.01696244 
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H       1.05386865      -2.45994175       0.67524403 
H      -0.10456507      -2.73374564       1.98274545 
16
Properties=species:S:1:pos:R:3 -1531.92192394=T 10994=T Molecule=T OC1C2CC1OCO2=T pbc="F F F"
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H      -0.60978876      -2.55999864      -0.78569698 
16
Properties=species:S:1:pos:R:3 10995=T Molecule=T pbc="F F F" -1672.15774007=T CC12CC1C=OC=C2
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C       0.05665241       0.04012882       0.01722174 
C      -0.82055208      -0.79790639       0.92608207 
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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 
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H       1.52470629      -2.48393229      -1.75723646 
H       0.05607725      -0.34756177      -2.21529216 
15
Properties=species:S:1:pos:R:3 10996=T CC12CN1C=OC=C2 -1552.50486203=T Molecule=T pbc="F F F"
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C       0.00213879       0.02926345      -0.00869158 
C       0.71605683      -0.72725886      -1.08737177 
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C       0.95590057      -1.81145603       1.08430356 
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C      -1.04951727      -0.73336826       0.72882774 
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H      -0.99669714      -2.51721875       1.97937321 
H      -2.09345099      -0.44215579       0.73069091 
15
Properties=species:S:1:pos:R:3 10997=T pbc="F F F" Molecule=T -1543.80005068=T CC12NC1C=OC=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 
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C       1.15608746      -1.77892799      -1.03631662 
C       0.43707641      -0.67349125      -1.26557453 
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H       1.49228080      -2.50671261      -1.76316594 
H       0.08411749      -0.33093013      -2.23230459 
14
Properties=species:S:1:pos:R:3 CC12OC1C=OC=C2 Molecule=T pbc="F F F" 10998=T -1479.97606258=T
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C       0.13179559       0.05532836       0.00839190 
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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 
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H       0.13513718      -0.30271892      -2.24680282 
14
Properties=species:S:1:pos:R:3 OC12CC1C=OC=C2 Molecule=T -1482.19932863=T pbc="F F F" 10999=T
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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 
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H      -0.77447645      -0.18403213      -2.03218793 
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H       0.80026571      -2.51671308       2.15472133 
H       1.90971668      -0.32971924       1.17438201 
17
Properties=species:S:1:pos:R:3 11000=T Molecule=T CC12CC1C=NOC2=T pbc="F F F" -1681.04766672=T
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 
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O       1.04762719      -1.93079980      -0.92729217 
C       0.48511740      -0.65808036      -1.28354152 
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H      -0.72486566       1.92796470      -0.61892160 
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H       1.04437608      -0.48936394       2.03044138 
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H      -0.33969906      -0.83879563      -1.98091255 
H       1.25100009      -0.06041686      -1.79538307 
18
Properties=species:S:1:pos:R:3 pbc="F F F" 11001=T Molecule=T -1804.87787530=T CC12CC1C=OCC2=T
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C       0.02227372       0.00921728       0.00553964 
C      -0.77444481      -0.77029604       0.99919900 
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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 
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H       1.04136416      -0.13818579      -1.88635240 
16
Properties=species:S:1:pos:R:3 11002=T -1612.25819620=T Molecule=T CC12CC1C=OCO2=T pbc="F F F"
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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 
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H       1.67587189      -1.97545219      -1.71030832 
H       0.17955100      -2.74817646      -1.15204698 
17
Properties=species:S:1:pos:R:3 11003=T CC12CC1C=ONC2=T Molecule=T pbc="F F F" -1696.97824961=T
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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 
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C       0.45072265      -0.67914019      -1.30086482 
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H      -0.41907924      -0.89634253      -1.93413301 
H       1.13081043      -0.03525649      -1.87777137 
16
Properties=species:S:1:pos:R:3 CC12CC1C=OOC2=T -1630.41392766=T Molecule=T pbc="F F F" 11004=T
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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 
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C       0.40094670      -0.72259710      -1.26927034 
H       0.88101882       1.95788819      -0.37104529 
H      -0.86046712       1.85089640      -0.67502200 
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H      -0.46604534      -0.98588943      -1.88374651 
H       1.09172081      -0.12449869      -1.87635628 
17
Properties=species:S:1:pos:R:3 -1681.09159238=T pbc="F F F" Molecule=T CC12CCC=OC1N2=T 11005=T
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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 
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C       0.60820221      -0.75878770       1.17841976 
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H       1.11659430      -1.54872057      -0.67900316 
16
Properties=species:S:1:pos:R:3 CC12CCC=OC1O2=T -1617.96790486=T Molecule=T 11006=T pbc="F F F"
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C      -0.07242074       0.01676965       0.09755383 
C      -1.31648791      -0.73363901      -0.37507080 
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O       1.11509300      -0.73799312      -0.15877546 
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16
Properties=species:S:1:pos:R:3 11007=T pbc="F F F" Molecule=T -1555.79552169=T CC12CN1C=NOC2=T
C      -0.06726995       1.49894653       0.02082948 
C      -0.00723358      -0.00586449       0.02514720 
C       0.38515852      -0.78159824       1.22372113 
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C       1.22878568      -1.79716742      -0.78078193 
N       2.19009496      -2.57738227      -1.00509626 
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C      -0.82047418      -0.77322202      -1.00958495 
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17
Properties=species:S:1:pos:R:3 11008=T Molecule=T CC12CN1C=OCC2=T pbc="F F F" -1682.93458769=T
C       0.01137147       1.52714204      -0.04989654 
C      -0.01052984       0.01975109      -0.00070150 
C       1.22735910      -0.75928072      -0.21537646 
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C      -0.09901090      -1.79013431       1.51374290 
O       0.18728948      -2.50930764       2.42764561 
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C      -1.34208583      -0.68592172      -0.28357840 
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H      -1.48602891      -0.87787475      -1.35080757 
16
Properties=species:S:1:pos:R:3 CC12CN1C=ONC2=T 11009=T -1573.86402934=T Molecule=T pbc="F F F"
C      -0.02842904       1.52009278       0.00456414 
C       0.00356301       0.01375169       0.00705473 
C       0.66912900      -0.75149546      -1.07337458 
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C       1.01186792      -1.83055765       1.05770529 
O       1.83108798      -2.62975346       1.42867581 
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C      -1.07634787      -0.72558220       0.80591549 
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H      -1.93670213      -1.01579827       0.18990451 
15
Properties=species:S:1:pos:R:3 -1506.62199717=T 11010=T Molecule=T pbc="F F F" CC12CN1C=OOC2=T
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
Properties=species:S:1:pos:R:3 CC12CNC=OC1N2=T -1572.94786551=T Molecule=T 11011=T pbc="F F F"
C       0.01259355       1.51825506      -0.03390266 
C      -0.04114429       0.01829775       0.08440973 
C      -1.36204779      -0.69649822      -0.21831626 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1508.64885275=T 11012=T CC12CNC=OC1O2=T
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
Properties=species:S:1:pos:R:3 -1557.40320095=T CC12COC=NC1N2=T Molecule=T pbc="F F F" 11013=T
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
Properties=species:S:1:pos:R:3 11014=T CC12COC=NC1O2=T Molecule=T pbc="F F F" -1493.09226550=T
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
Properties=species:S:1:pos:R:3 -1505.81878505=T 11015=T Molecule=T pbc="F F F" CC12COC=OC1N2=T
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
Properties=species:S:1:pos:R:3 -1440.78684122=T 11016=T Molecule=T pbc="F F F" CC12COC=OC1O2=T
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
Properties=species:S:1:pos:R:3 -1491.90062502=T 11017=T Molecule=T pbc="F F F" OC12CC1C=NOC2=T
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
Properties=species:S:1:pos:R:3 11018=T OC12CC1C=OCC2=T -1616.69406063=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1508.25163926=T Molecule=T 11019=T pbc="F F F" OC12CC1C=ONC2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1441.13448147=T Molecule=T 11020=T OC12CC1C=OOC2=T
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
Properties=species:S:1:pos:R:3 -1559.06547353=T 11021=T CC12CN=CNC1O2 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1973.06484571=T CC1=CCC2CCC12 Molecule=T pbc="F F F" 11022=T
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
Properties=species:S:1:pos:R:3 -1848.44209267=T CC1=CCC2CNC12 Molecule=T pbc="F F F" 11023=T
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
Properties=species:S:1:pos:R:3 11024=T -1787.53602361=T CC1=CCC2COC12 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 11025=T -1785.26130178=T CC1=CCC2OCC12 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1781.78678185=T CC12CC1COC=C2 11026=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1658.89407242=T 11027=T Molecule=T pbc="F F F" CC12NC1COC=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11028=T -1596.65329072=T CC12OC1COC=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
Properties=species:S:1:pos:R:3 11029=T CC1C=CC2CCC12 Molecule=T pbc="F F F" -1968.72687275=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1C=CC2CNC12 Molecule=T -1844.53396370=T 11030=T
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
Properties=species:S:1:pos:R:3 -1783.89646869=T CC1C=CC2COC12 Molecule=T pbc="F F F" 11031=T
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
Properties=species:S:1:pos:R:3 11032=T CC1C=CC2OCC12 Molecule=T pbc="F F F" -1780.37739559=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1591.63886256=T Molecule=T 11033=T OC1C=CC2OCC12
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
Properties=species:S:1:pos:R:3 CC12CC1COCC2=T 11034=T Molecule=T pbc="F F F" -1917.21713048=T
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
Properties=species:S:1:pos:R:3 CC12CC1COCO2=T 11035=T Molecule=T pbc="F F F" -1724.92563883=T
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
Properties=species:S:1:pos:R:3 11036=T -1794.05270945=T CC12CCCOC1N2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11037=T -1734.53720137=T CC12CCCOC1O2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CCC2CCC12=T Molecule=T -2103.47449107=T 11038=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CCC2COC12=T -1921.38944093=T 11039=T
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
Properties=species:S:1:pos:R:3 -1916.08196585=T Molecule=T pbc="F F F" CC1CCC2OCC12=T 11040=T
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
Properties=species:S:1:pos:R:3 -1913.05862522=T pbc="F F F" Molecule=T CC1COC2CCC12=T 11041=T
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
Properties=species:S:1:pos:R:3 -1916.59401357=T pbc="F F F" Molecule=T 11042=T CC1OCC2CCC12=T
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
Properties=species:S:1:pos:R:3 11043=T Molecule=T pbc="F F F" -1792.08985983=T CC1OCC2CNC12=T
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
Properties=species:S:1:pos:R:3 -1731.13170748=T CC1OCC2COC12=T 11044=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11045=T -1727.98914006=T Molecule=T CC1OCC2OCC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11046=T OC1CCC2OCC12=T Molecule=T pbc="F F F" -1728.81180497=T
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
Properties=species:S:1:pos:R:3 11047=T -1832.56924065=T Molecule=T pbc="F F F" CC12CCC=C1C=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
Properties=species:S:1:pos:R:3 -1641.27737159=T CC12OCC=C1C=C2 Molecule=T pbc="F F F" 11048=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC12CCC=C1C=C2 Molecule=T -1645.33924038=T 11049=T
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
Properties=species:S:1:pos:R:3 11050=T -1788.55384397=T Molecule=T CC12CCCO1C=C2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 11051=T Molecule=T -1977.01564532=T pbc="F F F" CC12CCCC1C=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
Properties=species:S:1:pos:R:3 -1790.75953975=T 11052=T Molecule=T CC12CCCO1C=C2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1786.20821357=T 11053=T Molecule=T CC12COCC1C=C2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1602.02539929=T 11054=T Molecule=T pbc="F F F" CC12COCO1C=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
Properties=species:S:1:pos:R:3 CC12OCCO1C=C2 pbc="F F F" Molecule=T 11055=T -1603.78619086=T
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
Properties=species:S:1:pos:R:3 -1790.18850614=T pbc="F F F" Molecule=T OC12CCCC1C=C2 11056=T
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
Properties=species:S:1:pos:R:3 OC12COCC1C=C2 -1598.31744583=T Molecule=T pbc="F F F" 11057=T
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
Properties=species:S:1:pos:R:3 11058=T CC12CCCO1CO2=T -1745.36550476=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11059=T pbc="F F F" Molecule=T CC12CCCC1OC2=T -1927.05585144=T
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
Properties=species:S:1:pos:R:3 -2115.79563949=T 11060=T CC12CCCCC1C2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 11061=T -1932.35140385=T CC12CCCCC1O2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCCCO1C2=T 11062=T Molecule=T -1929.11094495=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCCCO1O2=T 11063=T -1747.71239018=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCCOC1O2=T Molecule=T 11064=T pbc="F F F" -1746.25092062=T
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
Properties=species:S:1:pos:R:3 -1741.77615060=T CC12COCC1OC2=T 11065=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC12COCCO1C2=T Molecule=T -1738.75092745=T pbc="F F F" 11066=T
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
Properties=species:S:1:pos:R:3 OC12CCCC1OC2=T pbc="F F F" Molecule=T -1739.70285932=T 11067=T
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
Properties=species:S:1:pos:R:3 OC12CCCCC1C2=T 11068=T -1929.68009604=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11069=T -1553.05581534=T Molecule=T OC12COCC1OC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1898.05863888=T 11070=T Molecule=T CC12CCC1CC2O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11071=T Molecule=T CC12CCC1OC2O=T -1711.11101787=T
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
Properties=species:S:1:pos:R:3 11072=T -1706.70150883=T Molecule=T pbc="F F F" CC12COC1CC2O=T
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
Properties=species:S:1:pos:R:3 11073=T CC12OCC1OC2O=T Molecule=T pbc="F F F" -1517.67996903=T
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
Properties=species:S:1:pos:R:3 CC1C2CCCC12C=T -2085.22965326=T Molecule=T pbc="F F F" 11074=T
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
Properties=species:S:1:pos:R:3 CC1C2CCCC12O=T -1898.07056156=T Molecule=T pbc="F F F" 11075=T
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
Properties=species:S:1:pos:R:3 -1895.67598542=T 11076=T CC1C2CCOC12C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1C2OCOC12C=T -1707.33341087=T Molecule=T 11077=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2OCCC12O=T 11078=T Molecule=T pbc="F F F" -1708.91975480=T
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
Properties=species:S:1:pos:R:3 OC1C2OCCC12O=T 11079=T Molecule=T -1524.14143403=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2086.37297551=T CC12CCC1CCC2=T 11080=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCC1COC2=T 11081=T Molecule=T -1901.39134167=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11082=T -1901.30662789=T CC12CCC1OCC2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 11083=T CC12CCC1OCO2=T -1714.98337880=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12COC1CCO2=T -1714.54286716=T Molecule=T pbc="F F F" 11084=T
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
Properties=species:S:1:pos:R:3 OC12CCC1OCC2=T -1713.69823941=T Molecule=T pbc="F F F" 11085=T
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
Properties=species:S:1:pos:R:3 C#CC1CCC1C#C=T -1658.09525287=T Molecule=T 11086=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11087=T Molecule=T C#CC1CCC1C#N=T pbc="F F F" -1575.91598530=T
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
Properties=species:S:1:pos:R:3 C#CC1CCN1C#N=T 11088=T Molecule=T pbc="F F F" -1448.87857583=T
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
Properties=species:S:1:pos:R:3 C#CC1CCO1C#C=T 11089=T Molecule=T pbc="F F F" -1466.74690796=T
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
Properties=species:S:1:pos:R:3 -1382.69326960=T 11090=T Molecule=T pbc="F F F" C#CC1CCO1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" N#CC1CCC1C#N=T Molecule=T 11091=T -1492.68689439=T
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
Properties=species:S:1:pos:R:3 -1364.70006309=T N#CC1CCN1C#N=T Molecule=T pbc="F F F" 11092=T
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
Properties=species:S:1:pos:R:3 -1297.22271487=T Molecule=T pbc="F F F" N#CC1CCO1C#N=T 11093=T
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
Properties=species:S:1:pos:R:3 11094=T -1632.51043680=T Molecule=T pbc="F F F" O=CC1CCC1C#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
Properties=species:S:1:pos:R:3 -1549.71181738=T 11095=T Molecule=T pbc="F F F" O=CC1CCC1C#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
Properties=species:S:1:pos:R:3 11096=T Molecule=T pbc="F F F" O=CC1CCN1C#N -1425.55593139=T
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
Properties=species:S:1:pos:R:3 -1442.21819032=T 11097=T Molecule=T pbc="F F F" O=CC1CCO1C#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
Properties=species:S:1:pos:R:3 11098=T Molecule=T pbc="F F F" O=CC1CCO1C#N -1356.49537678=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11099=T O=CN1CCC1C#C -1524.40687054=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11100=T Molecule=T -1440.63812148=T O=CN1CCC1C#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
Properties=species:S:1:pos:R:3 -1606.81643408=T 11101=T Molecule=T pbc="F F F" O=CC1CCC1C=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
Properties=species:S:1:pos:R:3 11102=T -1484.69430628=T Molecule=T pbc="F F F" O=CC1CCN1C=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
Properties=species:S:1:pos:R:3 11103=T Molecule=T pbc="F F F" O=CC1CCO1C=O -1415.21457534=T
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
Properties=species:S:1:pos:R:3 -1499.44454386=T pbc="F F F" Molecule=T O=CC1CNC1C=O 11104=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN=C1CCO1C#C -1515.17620625=T 11105=T
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
Properties=species:S:1:pos:R:3 11106=T Molecule=T CN=C1CCO1C#N pbc="F F F" -1430.11478768=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11107=T CN=C1CCO1C=O -1489.00529633=T
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
Properties=species:S:1:pos:R:3 CCC1CCO1=NC 11108=T Molecule=T pbc="F F F" -1802.83909703=T
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
Properties=species:S:1:pos:R:3 -1614.14323464=T 11109=T Molecule=T CN=C1CCCOO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 11110=T -1940.74246047=T Molecule=T pbc="F F F" CCC1CCC1C#C=T
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
Properties=species:S:1:pos:R:3 11111=T -1859.19697746=T CCC1CCC1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1733.30038020=T CCC1CCN1C#N=T 11112=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCO1C#C=T Molecule=T 11113=T pbc="F F F" -1753.75969893=T
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
Properties=species:S:1:pos:R:3 CCC1CCO1C#N=T Molecule=T 11114=T pbc="F F F" -1670.39506597=T
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
Properties=species:S:1:pos:R:3 11115=T pbc="F F F" Molecule=T -1731.92299692=T CCN1CCC1C#N=T
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
Properties=species:S:1:pos:R:3 COC1CCC1C#C=T Molecule=T pbc="F F F" -1749.09918610=T 11116=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1667.37047033=T 11117=T COC1CCC1C#N=T
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
Properties=species:S:1:pos:R:3 -1751.85834524=T 11118=T OCC1CCC1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11119=T -1670.22877596=T Molecule=T pbc="F F F" OCC1CCC1C#N=T
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
Properties=species:S:1:pos:R:3 11120=T -1544.40245977=T Molecule=T pbc="F F F" OCC1CCN1C#N=T
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
Properties=species:S:1:pos:R:3 11121=T -1565.54137125=T pbc="F F F" OCC1CCO1C#C=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1481.46326002=T 11122=T OCC1CCO1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1915.76381854=T CCC1CCC1C=O 11123=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11124=T Molecule=T pbc="F F F" CCC1CCO1C=O -1729.58364162=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11125=T -1808.66426743=T CCC1CNC1C=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
Properties=species:S:1:pos:R:3 -1723.92538874=T pbc="F F F" Molecule=T COC1CCC1C=O 11126=T
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
Properties=species:S:1:pos:R:3 COC1CNC1C=O -1615.47920230=T Molecule=T pbc="F F F" 11127=T
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
Properties=species:S:1:pos:R:3 11128=T -1726.76047652=T Molecule=T pbc="F F F" OCC1CCC1C=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
Properties=species:S:1:pos:R:3 11129=T OCC1CCO1C=O Molecule=T pbc="F F F" -1541.11870271=T
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
Properties=species:S:1:pos:R:3 OCC1CNC1C=O -1619.61009714=T Molecule=T pbc="F F F" 11130=T
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
Properties=species:S:1:pos:R:3 CCC1CCC1OC=T pbc="F F F" Molecule=T -2031.51860776=T 11131=T
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
Properties=species:S:1:pos:R:3 CCC1CCCCC1=T Molecule=T 11132=T pbc="F F F" -2224.16903483=T
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
Properties=species:S:1:pos:R:3 CCC1CCCCO1=T 11133=T -2040.67836348=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCCOC1=T 11134=T Molecule=T -2034.94480947=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1852.58616521=T 11135=T Molecule=T pbc="F F F" CCC1CCCOO1=T
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
Properties=species:S:1:pos:R:3 COC1CCC1OC=T 11136=T Molecule=T -1839.54024334=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11137=T -1843.37746375=T Molecule=T pbc="F F F" COC1CCCOC1=T
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
Properties=species:S:1:pos:R:3 -1845.75760716=T OCC1CCCOC1=T Molecule=T pbc="F F F" 11138=T
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
Properties=species:S:1:pos:R:3 OCC1CCCOO1=T pbc="F F F" Molecule=T -1664.07290807=T 11139=T
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
Properties=species:S:1:pos:R:3 N=C1OCC=C1C#C Molecule=T pbc="F F F" 11140=T -1402.81059567=T
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
Properties=species:S:1:pos:R:3 -1329.61036109=T NH2+=C1OC-C=C1C#N Molecule=T pbc="F F F" 11141=T
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
Properties=species:S:1:pos:R:3 11142=T -1527.67493985=T Molecule=T pbc="F F F" O=C1CCC=C1C#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
Properties=species:S:1:pos:R:3 pbc="F F F" -1444.48538203=T Molecule=T 11143=T O=C1CCC=C1C#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
Properties=species:S:1:pos:R:3 -1417.92604376=T 11144=T Molecule=T pbc="F F F" O=C1NCC=C1C#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
Properties=species:S:1:pos:R:3 -1351.56252484=T 11145=T Molecule=T pbc="F F F" O=C1OCC=C1C#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
Properties=species:S:1:pos:R:3 11146=T N=C1CN=CN1C#C Molecule=T pbc="F F F" -1360.24537337=T
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
Properties=species:S:1:pos:R:3 11147=T N=C1CN=CN1C#N Molecule=T pbc="F F F" -1272.71345003=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CC=CN1C#C 11148=T -1427.32613560=T
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
Properties=species:S:1:pos:R:3 -1343.65653304=T Molecule=T pbc="F F F" O=C1CC=CN1C#N 11149=T
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
Properties=species:S:1:pos:R:3 -1531.07164861=T pbc="F F F" Molecule=T 11150=T O=C1CC=CC1C#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
Properties=species:S:1:pos:R:3 11151=T pbc="F F F" Molecule=T -1446.55177072=T O=C1CC=CC1C#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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1425.36014844=T O=C1CC=CN1C#C 11152=T
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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
Properties=species:S:1:pos:R:3 -1339.23259129=T pbc="F F F" Molecule=T O=C1CC=CN1C#N 11153=T
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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
Properties=species:S:1:pos:R:3 11154=T -1310.86100567=T Molecule=T pbc="F F F" O=C1CN=CN1C#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
Properties=species:S:1:pos:R:3 11155=T -1242.76995318=T Molecule=T pbc="F F F" O=C1CN=CO1C#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
Properties=species:S:1:pos:R:3 -1411.16337421=T 11156=T Molecule=T pbc="F F F" N=C1OCC=C1C#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
Properties=species:S:1:pos:R:3 pbc="F F F" -1535.97249756=T Molecule=T 11158=T O=C1CCC=C1C#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
Properties=species:S:1:pos:R:3 11159=T pbc="F F F" Molecule=T -1449.66108014=T O=C1CCC=C1C#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
Properties=species:S:1:pos:R:3 11160=T -1426.56684915=T Molecule=T pbc="F F F" O=C1NCC=C1C#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
Properties=species:S:1:pos:R:3 -1535.16740291=T Molecule=T 11161=T pbc="F F F" N=C1CCCO1C#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
Properties=species:S:1:pos:R:3 -1450.74792654=T Molecule=T pbc="F F F" 11162=T N=C1CCCO1C#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
Properties=species:S:1:pos:R:3 -1534.71245855=T N=C1CCCO1C#C Molecule=T pbc="F F F" 11163=T
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
Properties=species:S:1:pos:R:3 11164=T Molecule=T pbc="F F F" -1450.37957848=T N=C1CCCO1C#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
Properties=species:S:1:pos:R:3 -1343.64963044=T 11165=T Molecule=T pbc="F F F" N=C1COCO1C#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
Properties=species:S:1:pos:R:3 11166=T Molecule=T pbc="F F F" -1257.88289124=T N=C1COCO1C#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
Properties=species:S:1:pos:R:3 11167=T -1417.86517534=T Molecule=T pbc="F F F" N=C1NCCO1C#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
Properties=species:S:1:pos:R:3 11168=T N=C1NCCO1C#N Molecule=T pbc="F F F" -1333.44632647=T
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
Properties=species:S:1:pos:R:3 -1349.66054364=T Molecule=T 11169=T pbc="F F F" N=C1OCCO1C#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
Properties=species:S:1:pos:R:3 N=C1OCCO1C#N 11170=T Molecule=T pbc="F F F" -1263.89380444=T
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
Properties=species:S:1:pos:R:3 11171=T -1551.63576142=T Molecule=T pbc="F F F" O=C1CCCN1C#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
Properties=species:S:1:pos:R:3 11172=T Molecule=T pbc="F F F" O=C1CCCN1C#N -1468.51334711=T
O       0.02346833      -0.02654616       0.10976610 
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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
Properties=species:S:1:pos:R:3 11173=T -1484.52550623=T Molecule=T pbc="F F F" O=C1CCCO1C#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 
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H      -0.82270929       3.58056510       1.50946793 
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H       1.36397745       3.99012772       0.60329647 
H      -2.59229994       6.23779548      -1.24216205 
13
Properties=species:S:1:pos:R:3 -1400.54277645=T Molecule=T pbc="F F F" O=C1CCCO1C#N 11174=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1657.61646315=T Molecule=T O=C1CCCC1C#C 11175=T
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
Properties=species:S:1:pos:R:3 -1574.99731144=T pbc="F F F" Molecule=T 11176=T O=C1CCCC1C#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
Properties=species:S:1:pos:R:3 11177=T -1551.05280512=T pbc="F F F" O=C1CCCN1C#C Molecule=T
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
Properties=species:S:1:pos:R:3 -1484.04420647=T 11178=T Molecule=T pbc="F F F" O=C1CCCO1C#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
Properties=species:S:1:pos:R:3 pbc="F F F" 11179=T Molecule=T -1399.19237607=T O=C1CCCO1C#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
Properties=species:S:1:pos:R:3 11180=T Molecule=T pbc="F F F" O=C1CNCC1C#C -1530.88653331=T
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
Properties=species:S:1:pos:R:3 11181=T Molecule=T pbc="F F F" O=C1CNCC1C#N -1447.74278369=T
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
Properties=species:S:1:pos:R:3 11182=T pbc="F F F" Molecule=T O=C1COCC1C#C -1464.44771326=T
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
Properties=species:S:1:pos:R:3 11183=T Molecule=T pbc="F F F" O=C1COCC1C#N -1380.21460720=T
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
Properties=species:S:1:pos:R:3 O=C1COCO1C#C pbc="F F F" Molecule=T -1292.25283987=T 11184=T
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
Properties=species:S:1:pos:R:3 -1205.80901795=T Molecule=T pbc="F F F" O=C1COCO1C#N 11185=T
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
Properties=species:S:1:pos:R:3 -1370.51080077=T 11186=T pbc="F F F" O=C1NCCO1C#C Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1436.61390326=T Molecule=T 11187=T O=C1NCCN1C#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
Properties=species:S:1:pos:R:3 11188=T Molecule=T pbc="F F F" O=C1NCCN1C#N -1352.61172068=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11189=T Molecule=T -1370.43110707=T O=C1NCCO1C#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
Properties=species:S:1:pos:R:3 -1284.81622515=T 11190=T Molecule=T pbc="F F F" O=C1NCCO1C#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
Properties=species:S:1:pos:R:3 11191=T -1302.83955212=T Molecule=T pbc="F F F" O=C1OCCO1C#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
Properties=species:S:1:pos:R:3 11192=T Molecule=T pbc="F F F" O=C1OCCO1C#N -1216.42334062=T
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
Properties=species:S:1:pos:R:3 -1384.80672149=T 11193=T Molecule=T pbc="F F F" N=C1OCCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" -1508.79004238=T Molecule=T 11194=T O=CC1=CC=OCC1
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
Properties=species:S:1:pos:R:3 -1330.49765948=T 11195=T Molecule=T pbc="F F F" N=C1CN=CN1C=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
Properties=species:S:1:pos:R:3 -1506.48080754=T Molecule=T pbc="F F F" O=CC1=CCC=OC1 11196=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1402.54076660=T Molecule=T O=CC1=CCC=ON1 11197=T
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
Properties=species:S:1:pos:R:3 11198=T pbc="F F F" Molecule=T O=CC1=CNC=OC1 -1404.92153752=T
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
Properties=species:S:1:pos:R:3 11199=T Molecule=T pbc="F F F" O=CC1=NCC=ON1 -1281.01289026=T
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
Properties=species:S:1:pos:R:3 11200=T pbc="F F F" Molecule=T O=CC1=NCC=OO1 -1214.23207755=T
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
Properties=species:S:1:pos:R:3 11201=T -1392.08645884=T NH2+=C1OC-C=OC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11202=T Molecule=T pbc="F F F" O=CC1CC=OC=C1 -1503.19328543=T
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
Properties=species:S:1:pos:R:3 -1508.90738665=T 11203=T Molecule=T pbc="F F F" N=C1CCCO1C=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
Properties=species:S:1:pos:R:3 -1509.81978542=T Molecule=T 11204=T pbc="F F F" N=C1CCCO1C=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
Properties=species:S:1:pos:R:3 11205=T -1318.85610381=T Molecule=T pbc="F F F" N=C1COCO1C=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
Properties=species:S:1:pos:R:3 N=C1NCCO1C=O -1393.88678351=T Molecule=T pbc="F F F" 11206=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1326.26134305=T 11207=T N=C1OCCO1C=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
Properties=species:S:1:pos:R:3 11208=T Molecule=T pbc="F F F" O=CC1CC=OCN1 -1507.48858774=T
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
Properties=species:S:1:pos:R:3 11209=T Molecule=T pbc="F F F" O=CC1CC=OCO1 -1440.51826717=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11210=T Molecule=T -1633.32996417=T O=CC1CCC=OC1
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
Properties=species:S:1:pos:R:3 -1527.51868999=T 11211=T Molecule=T pbc="F F F" O=CC1CCC=ON1
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
Properties=species:S:1:pos:R:3 11212=T -1460.33062364=T Molecule=T pbc="F F F" O=CC1CCC=OO1
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
Properties=species:S:1:pos:R:3 11213=T Molecule=T pbc="F F F" O=CC1CNC=OC1 -1525.74158318=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1413.16889447=T Molecule=T O=CC1CNC=ON1 11214=T
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
Properties=species:S:1:pos:R:3 -1347.21639426=T Molecule=T pbc="F F F" O=CC1CNC=OO1 11215=T
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
Properties=species:S:1:pos:R:3 11216=T Molecule=T pbc="F F F" O=CC1COC=OC1 -1458.10359253=T
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
Properties=species:S:1:pos:R:3 -1346.59641491=T pbc="F F F" Molecule=T 11217=T O=CC1COC=ON1
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
Properties=species:S:1:pos:R:3 11218=T Molecule=T pbc="F F F" O=CC1COC=OO1 -1279.12157672=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1267.56536234=T Molecule=T O=CC1OCC=OO1 11219=T
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
Properties=species:S:1:pos:R:3 -1524.67983716=T Molecule=T pbc="F F F" O=CN1CCC=OC1 11220=T
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
Properties=species:S:1:pos:R:3 -1828.41952053=T CC1=CCCC1C#C pbc="F F F" 11221=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCCC1C#N -1747.12378630=T Molecule=T 11222=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1619.62578487=T CC1=CCNC1C#N pbc="F F F" 11223=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCOC1C#C 11224=T Molecule=T pbc="F F F" -1636.14936421=T
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
Properties=species:S:1:pos:R:3 -1553.52519243=T CC1=CCOC1C#N 11225=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11226=T -1534.27382943=T CC1=NCCO1C#C pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 11227=T NC1=NCCN1C#N -1401.29139524=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=NCCO1C#C -1419.67428514=T Molecule=T pbc="F F F" 11228=T
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
Properties=species:S:1:pos:R:3 NC1=NCCO1C#N Molecule=T pbc="F F F" 11229=T -1337.37704579=T
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
Properties=species:S:1:pos:R:3 11230=T -1804.47752425=T CC1=CCCC1C=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 11231=T CC1=CCOC1C=O Molecule=T pbc="F F F" -1612.10320136=T
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
Properties=species:S:1:pos:R:3 CC1=CNCC1C=O 11232=T Molecule=T -1699.26677664=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=NCCO1C=O -1512.31539058=T 11233=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1397.95806495=T 11234=T Molecule=T pbc="F F F" NC1=NCCO1C=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
Properties=species:S:1:pos:R:3 -1828.98929913=T CC1=CCCC1C#C Molecule=T 11235=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1747.59755595=T CC1=CCCC1C#N Molecule=T pbc="F F F" 11236=T
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
Properties=species:S:1:pos:R:3 CC1=NCCO1C#C -1535.14732261=T Molecule=T pbc="F F F" 11237=T
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
Properties=species:S:1:pos:R:3 11238=T CC1=NCCO1C#N Molecule=T -1450.99516527=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1400.85527616=T 11239=T Molecule=T pbc="F F F" NC1=NCCN1C#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
Properties=species:S:1:pos:R:3 NC1=NCCO1C#C Molecule=T 11240=T pbc="F F F" -1420.23214106=T
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
Properties=species:S:1:pos:R:3 -1336.32596743=T 11241=T Molecule=T pbc="F F F" NC1=NCCO1C#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
Properties=species:S:1:pos:R:3 CC1=CCCC1C=O -1804.35641493=T Molecule=T pbc="F F F" 11242=T
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
Properties=species:S:1:pos:R:3 CC1=CCNC1C=O pbc="F F F" Molecule=T -1697.80718962=T 11243=T
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
Properties=species:S:1:pos:R:3 -1510.40085919=T 11244=T CC1=NCCO1C=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 11245=T CC1CCC=OC=C1 Molecule=T pbc="F F F" -1800.46334618=T
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
Properties=species:S:1:pos:R:3 11246=T Molecule=T pbc="F F F" -1695.81672958=T CC1CNC=OC=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
Properties=species:S:1:pos:R:3 11247=T Molecule=T -1584.67790002=T pbc="F F F" CC1CNC=OC=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11248=T CC1OCC=OC=C1 -1611.35834762=T
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
Properties=species:S:1:pos:R:3 11249=T -1613.49438985=T Molecule=T pbc="F F F" OC1CCC=OC=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
Properties=species:S:1:pos:R:3 -1510.21323386=T OC1CNC=OC=C1 Molecule=T pbc="F F F" 11250=T
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
Properties=species:S:1:pos:R:3 CC1CCC=C1C#C=T Molecule=T pbc="F F F" -1824.03197433=T 11251=T
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
Properties=species:S:1:pos:R:3 11252=T -1742.72368990=T Molecule=T pbc="F F F" CC1CCC=C1C#N=T
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
Properties=species:S:1:pos:R:3 CC1NCC=C1C#N=T Molecule=T 11253=T pbc="F F F" -1617.16971281=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11254=T Molecule=T -1635.20872752=T CC1OCC=C1C#C=T
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
Properties=species:S:1:pos:R:3 -1552.40257799=T 11255=T Molecule=T pbc="F F F" CC1OCC=C1C#N=T
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
Properties=species:S:1:pos:R:3 11256=T CN1CCN=C1C#N=T Molecule=T pbc="F F F" -1506.23419631=T
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
Properties=species:S:1:pos:R:3 11257=T pbc="F F F" Molecule=T -1637.58636090=T OC1CCC=C1C#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC1CCC=C1C#N=T Molecule=T -1555.51753499=T 11258=T
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
Properties=species:S:1:pos:R:3 CC1CC=CC1C#C -1831.70704264=T Molecule=T pbc="F F F" 11259=T
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
Properties=species:S:1:pos:R:3 CC1CC=CC1C#N 11260=T Molecule=T -1748.52878000=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1511.92256965=T 11261=T Molecule=T pbc="F F F" CC1CN=CN1C#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
Properties=species:S:1:pos:R:3 11262=T Molecule=T pbc="F F F" -1533.90924643=T CC1CN=CO1C#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
Properties=species:S:1:pos:R:3 11263=T -1446.93078644=T Molecule=T pbc="F F F" CC1CN=CO1C#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
Properties=species:S:1:pos:R:3 CN1CC=CC1C#N Molecule=T -1617.17159534=T pbc="F F F" 11264=T
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
Properties=species:S:1:pos:R:3 OC1CC=CC1C#C -1645.34802552=T Molecule=T pbc="F F F" 11265=T
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
Properties=species:S:1:pos:R:3 OC1CC=CC1C#N -1561.19084810=T Molecule=T 11266=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1691.87534261=T 11267=T Molecule=T CC1CCC=O=CN1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=CC1C=O 11268=T Molecule=T pbc="F F F" -1807.52910280=T
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
Properties=species:S:1:pos:R:3 CC1CN=CN1C=O 11269=T Molecule=T pbc="F F F" -1575.04311963=T
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
Properties=species:S:1:pos:R:3 -1506.25804167=T 11270=T Molecule=T pbc="F F F" CC1CN=CO1C=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
Properties=species:S:1:pos:R:3 OC1CC=CC1C=O Molecule=T 11271=T pbc="F F F" -1620.24890178=T
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
Properties=species:S:1:pos:R:3 CC1CCC=C1C#C=T -1831.70453260=T Molecule=T pbc="F F F" 11272=T
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
Properties=species:S:1:pos:R:3 -1748.49112943=T CC1CCC=C1C#N=T Molecule=T pbc="F F F" 11273=T
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
Properties=species:S:1:pos:R:3 11274=T Molecule=T CC1CNC=N1C#N=T pbc="F F F" -1511.84413097=T
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
Properties=species:S:1:pos:R:3 11275=T -1532.41514638=T Molecule=T pbc="F F F" CC1COC=N1C#C=T
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
Properties=species:S:1:pos:R:3 CC1COC=N1C#N=T Molecule=T 11276=T pbc="F F F" -1445.31808710=T
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
Properties=species:S:1:pos:R:3 11277=T -1642.37551316=T Molecule=T pbc="F F F" CC1OCC=C1C#C=T
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
Properties=species:S:1:pos:R:3 11278=T -1557.90081595=T CC1OCC=C1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11279=T OC1CCC=C1C#C=T -1644.83346775=T
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
Properties=species:S:1:pos:R:3 11280=T OC1CCC=C1C#N=T Molecule=T -1560.14165227=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11281=T CC1CCCO1C#C=T Molecule=T pbc="F F F" -1770.31277121=T
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
Properties=species:S:1:pos:R:3 -1688.23516018=T 11282=T Molecule=T pbc="F F F" CC1CCCO1C#N=T
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
Properties=species:S:1:pos:R:3 11283=T Molecule=T pbc="F F F" CC1CCCC1C#C=T -1957.65384066=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1876.48925590=T Molecule=T 11284=T CC1CCCC1C#N=T
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
Properties=species:S:1:pos:R:3 11285=T CC1CCCN1C#N=T Molecule=T pbc="F F F" -1750.39373814=T
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
Properties=species:S:1:pos:R:3 CC1CCCO1C#C=T Molecule=T pbc="F F F" -1770.12138083=T 11286=T
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
Properties=species:S:1:pos:R:3 -1687.62584848=T Molecule=T pbc="F F F" 11287=T CC1CCCO1C#N=T
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
Properties=species:S:1:pos:R:3 11288=T CC1CNCC1C#N=T Molecule=T -1750.08061091=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11289=T CC1COCC1C#C=T Molecule=T pbc="F F F" -1767.19467666=T
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
Properties=species:S:1:pos:R:3 11290=T Molecule=T -1684.69475175=T pbc="F F F" CC1COCC1C#N=T
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
Properties=species:S:1:pos:R:3 -1581.48575935=T 11291=T Molecule=T pbc="F F F" CC1COCO1C#C=T
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
Properties=species:S:1:pos:R:3 11292=T CC1COCO1C#N=T Molecule=T pbc="F F F" -1497.85066981=T
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
Properties=species:S:1:pos:R:3 11293=T -1584.37167539=T Molecule=T pbc="F F F" CC1OCCO1C#C=T
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
Properties=species:S:1:pos:R:3 -1500.71148548=T Molecule=T pbc="F F F" 11294=T CC1OCCO1C#N=T
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
Properties=species:S:1:pos:R:3 -1744.37843237=T Molecule=T CN1CCCC1C#N=T pbc="F F F" 11295=T
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
Properties=species:S:1:pos:R:3 -1771.55335743=T 11296=T OC1CCCC1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CCCC1C#N=T Molecule=T -1690.32853177=T pbc="F F F" 11297=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11298=T Molecule=T OC1CNCC1C#N=T -1562.20553091=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11299=T Molecule=T -1580.00358198=T OC1COCC1C#C=T
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
Properties=species:S:1:pos:R:3 11300=T -1497.10581607=T OC1COCC1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11301=T pbc="F F F" Molecule=T CC1CCCO1C=O -1744.17135424=T
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
Properties=species:S:1:pos:R:3 -1933.39683462=T 11302=T Molecule=T CC1CCCC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1745.86562981=T 11303=T Molecule=T pbc="F F F" CC1CCCO1C=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
Properties=species:S:1:pos:R:3 11304=T -1827.89178507=T Molecule=T CC1CCNC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1COCC1C=O Molecule=T 11305=T -1742.86425202=T
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
Properties=species:S:1:pos:R:3 -1557.03610791=T CC1COCO1C=O Molecule=T pbc="F F F" 11306=T
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
Properties=species:S:1:pos:R:3 CC1OCCO1C=O -1559.02907798=T Molecule=T pbc="F F F" 11307=T
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
Properties=species:S:1:pos:R:3 11308=T pbc="F F F" Molecule=T -1745.93465585=T OC1CCCC1C=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
Properties=species:S:1:pos:R:3 11309=T -1639.79017415=T Molecule=T pbc="F F F" OC1CCNC1C=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
Properties=species:S:1:pos:R:3 -1557.17290497=T Molecule=T OC1COCC1C=O pbc="F F F" 11310=T
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
Properties=species:S:1:pos:R:3 -1807.38728566=T CC1CCCC=O=C1 Molecule=T pbc="F F F" 11311=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1574.94020808=T Molecule=T 11312=T CC1CNCC=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
Properties=species:S:1:pos:R:3 -1504.73695872=T 11313=T Molecule=T pbc="F F F" CC1COCC=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
Properties=species:S:1:pos:R:3 pbc="F F F" 11314=T Molecule=T -1617.16343772=T CC1OCCC=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
Properties=species:S:1:pos:R:3 -1687.47587372=T CN1CCCC=O=C1 11315=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11316=T -1619.04784865=T pbc="F F F" OC1CCCC=O=C1 Molecule=T
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
Properties=species:S:1:pos:R:3 11317=T pbc="F F F" Molecule=T CN=C1NC=OC=C1 -1463.69156435=T
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
Properties=species:S:1:pos:R:3 -1398.63954023=T Molecule=T CN=C1OC=OC=C1 pbc="F F F" 11318=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN=C1OCCC=C1 11319=T -1687.82853404=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11320=T Molecule=T CN=C1CN=CCN1 -1643.91730393=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11321=T Molecule=T CN=C1CC=OCO1 -1510.99887571=T
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
Properties=species:S:1:pos:R:3 11322=T -1596.25168466=T Molecule=T CN=C1CCC=ON1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1528.65887470=T 11323=T Molecule=T CN=C1CCC=OO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1482.96991026=T pbc="F F F" Molecule=T CN=C1CNC=ON1 11324=T
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
Properties=species:S:1:pos:R:3 -1416.28447899=T Molecule=T CN=C1CNC=OO1 pbc="F F F" 11325=T
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
Properties=species:S:1:pos:R:3 11326=T Molecule=T -1464.38872737=T pbc="F F F" CN=C1COC=NN1
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
Properties=species:S:1:pos:R:3 -1415.95942908=T Molecule=T 11327=T pbc="F F F" CN=C1COC=ON1
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
Properties=species:S:1:pos:R:3 -1348.07357220=T 11328=T Molecule=T CN=C1COC=OO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1463.07535005=T 11329=T Molecule=T CN=C1NC=NCO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 11330=T pbc="F F F" Molecule=T CN=C1NC=OCO1 -1413.12308628=T
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
Properties=species:S:1:pos:R:3 11331=T pbc="F F F" Molecule=T CN=C1NCC=ON1 -1478.11298697=T
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
Properties=species:S:1:pos:R:3 11332=T Molecule=T -1689.29000359=T pbc="F F F" CN=C1OCCC=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
Properties=species:S:1:pos:R:3 11333=T Molecule=T -1571.90055221=T pbc="F F F" CN=C1OCCN=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11334=T CN=C1CCCCO1 -1815.48278532=T
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
Properties=species:S:1:pos:R:3 11335=T Molecule=T CN=C1CCOCO1 pbc="F F F" -1627.43137516=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1817.63828035=T CN=C1CCCCO1 11336=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1629.90187994=T 11337=T CN=C1COCCO1
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
Properties=species:S:1:pos:R:3 -1692.19035236=T 11338=T CCC1=CC=NOC1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11339=T -1816.87836638=T CCC1=CC=OCC1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11340=T CCC1=CC=ONC1 -1707.38674917=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1=CC=OOC1 Molecule=T 11341=T pbc="F F F" -1641.80824460=T
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
Properties=species:S:1:pos:R:3 -1572.94786551=T Molecule=T pbc="F F F" 11342=T CNC1=CC=NOC1
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
Properties=species:S:1:pos:R:3 CNC1=CC=OCC1 Molecule=T -1701.77242195=T pbc="F F F" 11343=T
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
Properties=species:S:1:pos:R:3 11344=T Molecule=T -1588.47746985=T pbc="F F F" CNC1=CC=ONC1
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
Properties=species:S:1:pos:R:3 11345=T CNC1=CC=OOC1 Molecule=T pbc="F F F" -1524.29642887=T
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
Properties=species:S:1:pos:R:3 11347=T Molecule=T pbc="F F F" OCC1=CC=NOC1 -1501.71989319=T
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
Properties=species:S:1:pos:R:3 11348=T Molecule=T pbc="F F F" OCC1=CC=OCC1 -1627.07745982=T
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
Properties=species:S:1:pos:R:3 -1516.95394057=T pbc="F F F" Molecule=T 11349=T OCC1=CC=ONC1
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
Properties=species:S:1:pos:R:3 -1921.34677029=T 11350=T Molecule=T pbc="F F F" CC1CCCCO=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
Properties=species:S:1:pos:R:3 -1632.07369021=T 11351=T Molecule=T CC1COCCO=N1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 11352=T CC1OCCCO=C1 Molecule=T pbc="F F F" -1732.46516510=T
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
Properties=species:S:1:pos:R:3 11353=T -2111.01401734=T CCC1=CCCCC1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1922.42671409=T CCC1=CCCOC1 Molecule=T pbc="F F F" 11354=T
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
Properties=species:S:1:pos:R:3 CCC1=CCOCC1 -1924.75540173=T Molecule=T pbc="F F F" 11355=T
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
Properties=species:S:1:pos:R:3 -1820.49972353=T CCC1=NCCCO1 Molecule=T 11356=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11357=T Molecule=T pbc="F F F" COC1=NCCCN1 -1698.79865458=T
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
Properties=species:S:1:pos:R:3 -1735.09254725=T 11358=T Molecule=T pbc="F F F" OCC1=CCOCC1
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
Properties=species:S:1:pos:R:3 -1811.39079607=T 11359=T Molecule=T CCC1=CCC=OC1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1707.89816939=T CCC1=CCC=ON1 Molecule=T pbc="F F F" 11360=T
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
Properties=species:S:1:pos:R:3 -1705.99430566=T CCC1=CNC=OC1 Molecule=T pbc="F F F" 11361=T
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
Properties=species:S:1:pos:R:3 11362=T CCC1=NCC=NN1 Molecule=T pbc="F F F" -1647.13831003=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1=NCC=ON1 Molecule=T 11363=T -1598.16307850=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11364=T Molecule=T CCC1=NCC=OO1 -1532.44150178=T
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
Properties=species:S:1:pos:R:3 11365=T Molecule=T -1478.95259464=T pbc="F F F" CNC1=NCC=ON1
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
Properties=species:S:1:pos:R:3 11366=T -1461.79899579=T Molecule=T pbc="F F F" COC1=NCC=NN1
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
Properties=species:S:1:pos:R:3 11367=T -1412.82125423=T pbc="F F F" COC1=NCC=ON1 Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OCC1=CCC=OC1 11368=T -1621.65766053=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1518.89984744=T OCC1=CCC=ON1 11369=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11370=T OCC1=CNC=OC1 -1516.15512102=T
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
Properties=species:S:1:pos:R:3 -1457.38697672=T 11371=T Molecule=T pbc="F F F" OCC1=NCC=NN1
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
Properties=species:S:1:pos:R:3 -1403.13501806=T Molecule=T pbc="F F F" OCC1=NCC=ON1 11372=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1337.80061468=T Molecule=T OCC1=NCC=OO1 11373=T
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
Properties=species:S:1:pos:R:3 11374=T Molecule=T -1921.28527436=T pbc="F F F" CC1CC=CCOC1
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
Properties=species:S:1:pos:R:3 11375=T -1633.57281033=T Molecule=T pbc="F F F" CC1CN=CCOO1
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
Properties=species:S:1:pos:R:3 CCC1=CCCCC1 11376=T Molecule=T pbc="F F F" -2110.93181360=T
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
Properties=species:S:1:pos:R:3 11377=T -1924.94616460=T Molecule=T CCC1=CCCOC1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1=NCCCO1 Molecule=T 11378=T pbc="F F F" -1821.93170013=T
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
Properties=species:S:1:pos:R:3 11379=T pbc="F F F" Molecule=T -1698.73527612=T COC1=NCCCN1
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
Properties=species:S:1:pos:R:3 11380=T -1735.28268262=T Molecule=T pbc="F F F" OCC1=CCCOC1
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
Properties=species:S:1:pos:R:3 -1812.02583566=T 11381=T CCC1CC=OC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11382=T -1705.28396494=T Molecule=T pbc="F F F" CCC1NC=OC=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
Properties=species:S:1:pos:R:3 11383=T Molecule=T CCC1OC=NC=C1 pbc="F F F" -1689.31071141=T
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
Properties=species:S:1:pos:R:3 11384=T pbc="F F F" Molecule=T -1641.01570014=T CCC1OC=OC=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
Properties=species:S:1:pos:R:3 -1617.99677029=T pbc="F F F" Molecule=T 11385=T COC1CC=OC=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
Properties=species:S:1:pos:R:3 -1500.86522530=T Molecule=T pbc="F F F" 11386=T COC1OC=NC=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
Properties=species:S:1:pos:R:3 COC1OC=OC=C1 -1449.31532242=T Molecule=T pbc="F F F" 11387=T
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
Properties=species:S:1:pos:R:3 -1623.94305002=T 11389=T Molecule=T pbc="F F F" OCC1CC=OC=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
Properties=species:S:1:pos:R:3 -1516.75878513=T OCC1NC=OC=C1 Molecule=T pbc="F F F" 11390=T
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
Properties=species:S:1:pos:R:3 OCC1OC=NC=C1 -1503.35706540=T Molecule=T pbc="F F F" 11391=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11392=T CC1CCCOC=C1 -1919.34815263=T
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
Properties=species:S:1:pos:R:3 11393=T CC1OCCOC=C1 Molecule=T pbc="F F F" -1735.20361642=T
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
Properties=species:S:1:pos:R:3 CCC1CCCC=C1 11394=T Molecule=T pbc="F F F" -2107.69574726=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11395=T Molecule=T CCC1CCOC=C1 -1921.33484761=T
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
Properties=species:S:1:pos:R:3 11396=T Molecule=T pbc="F F F" CCC1OCCC=C1 -1922.70532829=T
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
Properties=species:S:1:pos:R:3 11397=T pbc="F F F" Molecule=T COC1CCCC=C1 -1915.23671059=T
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
Properties=species:S:1:pos:R:3 COC1CCOC=C1 Molecule=T pbc="F F F" -1729.11928461=T 11398=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1734.61438503=T Molecule=T COC1OCCC=C1 11399=T
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
Properties=species:S:1:pos:R:3 -1732.99290056=T Molecule=T OCC1CCOC=C1 pbc="F F F" 11400=T
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
Properties=species:S:1:pos:R:3 -1923.00339529=T CC1=CCCCOC1 pbc="F F F" 11401=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1634.36974736=T CC1=NCCCOO1 Molecule=T 11402=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11403=T Molecule=T pbc="F F F" CCC1CC=CCC1 -2111.47398178=T
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
Properties=species:S:1:pos:R:3 CCC1CN=CCO1 Molecule=T 11404=T pbc="F F F" -1822.52595160=T
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
Properties=species:S:1:pos:R:3 11405=T -1919.23520093=T Molecule=T COC1CC=CCC1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 11406=T -1634.52599721=T Molecule=T pbc="F F F" COC1CN=CCO1
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
Properties=species:S:1:pos:R:3 11407=T COC1CN=CNO1 Molecule=T pbc="F F F" -1519.55433981=T
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
Properties=species:S:1:pos:R:3 CCC1CC=OCO1=T -1751.06266323=T Molecule=T pbc="F F F" 11408=T
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
Properties=species:S:1:pos:R:3 -1821.75348745=T Molecule=T pbc="F F F" 11409=T CCC1CCC=NO1=T
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
Properties=species:S:1:pos:R:3 11410=T CCC1CCC=OC1=T Molecule=T -1941.59085327=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11411=T -1837.16198246=T Molecule=T pbc="F F F" CCC1CCC=ON1=T
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
Properties=species:S:1:pos:R:3 CCC1CCC=OO1=T 11412=T Molecule=T pbc="F F F" -1771.53704219=T
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
Properties=species:S:1:pos:R:3 CCC1CNC=OC1=T 11413=T Molecule=T pbc="F F F" -1835.33028232=T
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
Properties=species:S:1:pos:R:3 11414=T -1722.74880848=T Molecule=T pbc="F F F" CCC1CNC=ON1=T
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
Properties=species:S:1:pos:R:3 -1659.06538251=T CCC1CNC=OO1=T Molecule=T 11415=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1COC=NC1=T -1819.01440861=T Molecule=T pbc="F F F" 11416=T
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
Properties=species:S:1:pos:R:3 -1638.48620947=T Molecule=T CCC1COC=NO1=T pbc="F F F" 11417=T
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
Properties=species:S:1:pos:R:3 11418=T CCC1COC=OC1=T -1768.64171350=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 11419=T -1657.13328085=T CCC1COC=ON1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1592.07811918=T CCC1COC=OO1=T Molecule=T pbc="F F F" 11420=T
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
Properties=species:S:1:pos:R:3 11421=T pbc="F F F" Molecule=T CCC1OCC=NO1=T -1633.76922080=T
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
Properties=species:S:1:pos:R:3 CCC1OCC=OO1=T 11422=T Molecule=T pbc="F F F" -1583.79562170=T
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
Properties=species:S:1:pos:R:3 -1809.11921180=T 11423=T Molecule=T pbc="F F F" CCN1CCC=OC1=T
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
Properties=species:S:1:pos:R:3 -1564.99983058=T COC1CC=OCO1=T Molecule=T 11424=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11425=T pbc="F F F" Molecule=T COC1CCC=NO1=T -1634.63455635=T
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
Properties=species:S:1:pos:R:3 COC1CCC=OC1=T -1748.84378975=T Molecule=T pbc="F F F" 11426=T
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
Properties=species:S:1:pos:R:3 COC1CCC=OO1=T Molecule=T pbc="F F F" 11427=T -1584.22044561=T
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
Properties=species:S:1:pos:R:3 11428=T COC1CNC=OC1=T -1642.21110568=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 11429=T Molecule=T pbc="F F F" -1470.60985625=T COC1CNC=OO1=T
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
Properties=species:S:1:pos:R:3 -1625.72768695=T 11430=T Molecule=T COC1COC=NC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1450.44985954=T 11431=T Molecule=T pbc="F F F" COC1COC=NO1=T
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
Properties=species:S:1:pos:R:3 11432=T COC1COC=OC1=T Molecule=T -1575.40205504=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1COC=OO1=T 11433=T Molecule=T -1403.63514311=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1627.32030598=T OCC1CC=OCN1=T Molecule=T pbc="F F F" 11434=T
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
Properties=species:S:1:pos:R:3 OCC1CC=OCO1=T -1563.42478181=T Molecule=T pbc="F F F" 11435=T
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
Properties=species:S:1:pos:R:3 11436=T pbc="F F F" Molecule=T OCC1CCC=NO1=T -1633.65877913=T
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
Properties=species:S:1:pos:R:3 OCC1CCC=OC1=T Molecule=T 11437=T pbc="F F F" -1752.75505627=T
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
Properties=species:S:1:pos:R:3 11438=T OCC1CCC=ON1=T Molecule=T pbc="F F F" -1649.03464365=T
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
Properties=species:S:1:pos:R:3 -1583.40468330=T 11439=T Molecule=T pbc="F F F" OCC1CCC=OO1=T
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
Properties=species:S:1:pos:R:3 OCC1CNC=OC1=T Molecule=T 11440=T pbc="F F F" -1646.95633229=T
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
Properties=species:S:1:pos:R:3 OCC1CNC=ON1=T 11441=T -1534.59323175=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1470.58977595=T 11442=T Molecule=T pbc="F F F" OCC1CNC=OO1=T
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
Properties=species:S:1:pos:R:3 11443=T -1630.53127194=T Molecule=T OCC1COC=NC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1COC=NO1=T -1450.07774642=T Molecule=T pbc="F F F" 11444=T
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
Properties=species:S:1:pos:R:3 OCC1COC=OC1=T pbc="F F F" Molecule=T -1580.17928463=T 11445=T
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
Properties=species:S:1:pos:R:3 OCC1COC=ON1=T Molecule=T 11446=T pbc="F F F" -1468.84592713=T
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
Properties=species:S:1:pos:R:3 -1403.15321584=T OCC1COC=OO1=T 11447=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCC1OCC=NO1=T 11448=T Molecule=T -1444.90330334=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1OCC=OO1=T -1394.39883124=T 11449=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11450=T CC1=CCCOCC1 -1923.11132692=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCCOOC1 Molecule=T 11451=T pbc="F F F" -1736.19006131=T
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
Properties=species:S:1:pos:R:3 CC1=NCCOCO1 pbc="F F F" Molecule=T -1634.05160006=T 11452=T
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
Properties=species:S:1:pos:R:3 -2111.42942861=T CCC1CCCC=C1 Molecule=T pbc="F F F" 11453=T
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
Properties=species:S:1:pos:R:3 11454=T -1820.99420099=T Molecule=T pbc="F F F" CCC1COCC=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
Properties=species:S:1:pos:R:3 11455=T pbc="F F F" Molecule=T CCC1OCCC=C1 -1923.58886162=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11456=T Molecule=T -1919.14358455=T COC1CCCC=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
Properties=species:S:1:pos:R:3 -1735.68930875=T COC1OCCC=C1 11457=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11458=T -1519.55182977=T Molecule=T pbc="F F F" NC1=NCCOCO1
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
Properties=species:S:1:pos:R:3 CC1CCCOCO1=T -1865.09744900=T Molecule=T 11459=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCCOC1=T pbc="F F F" Molecule=T 11460=T -2051.76269074=T
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
Properties=species:S:1:pos:R:3 CC1CCCCOO1=T 11461=T Molecule=T pbc="F F F" -1869.40090894=T
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
Properties=species:S:1:pos:R:3 -1865.73688115=T CC1COCCOC1=T Molecule=T pbc="F F F" 11462=T
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
Properties=species:S:1:pos:R:3 -1682.77269025=T CC1COCCOO1=T Molecule=T pbc="F F F" 11463=T
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
Properties=species:S:1:pos:R:3 CC1OCCCOO1=T 11464=T Molecule=T pbc="F F F" -1683.66249868=T
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
Properties=species:S:1:pos:R:3 11465=T -2053.87865267=T Molecule=T pbc="F F F" CCC1CCCCO1=T
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
Properties=species:S:1:pos:R:3 -1866.53883825=T CCC1CCOCO1=T 11466=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCCCC1=T 11467=T -2240.18684153=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCCCO1=T -2056.62839917=T Molecule=T 11468=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCCOC1=T 11469=T Molecule=T -2053.83472701=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1COCCC1=T -2053.24926068=T Molecule=T pbc="F F F" 11470=T
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
Properties=species:S:1:pos:R:3 -1871.35811097=T Molecule=T pbc="F F F" CCC1COCCO1=T 11471=T
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
Properties=species:S:1:pos:R:3 CCC1OCCCO1=T 11472=T pbc="F F F" -1871.28845742=T Molecule=T
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
Properties=species:S:1:pos:R:3 COC1CCCCO1=T Molecule=T 11473=T pbc="F F F" -1867.13120719=T
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
Properties=species:S:1:pos:R:3 -1678.61230247=T COC1CCOCO1=T 11474=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CCCCC1=T -2048.50466158=T 11475=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11476=T COC1CCCCO1=T Molecule=T pbc="F F F" -1869.10597949=T
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
Properties=species:S:1:pos:R:3 11477=T Molecule=T COC1CCCOC1=T pbc="F F F" -1861.23450071=T
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
Properties=species:S:1:pos:R:3 -1860.44634881=T Molecule=T pbc="F F F" 11478=T COC1COCCC1=T
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
Properties=species:S:1:pos:R:3 -1679.38351161=T OCC1CCOCO1=T Molecule=T pbc="F F F" 11479=T
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
Properties=species:S:1:pos:R:3 OCC1CCCOC1=T -1865.59569152=T Molecule=T pbc="F F F" 11480=T
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
Properties=species:S:1:pos:R:3 N=CNC1CC1C#N Molecule=T pbc="F F F" 11481=T -1492.42459543=T
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
Properties=species:S:1:pos:R:3 -1632.41380034=T pbc="F F F" Molecule=T 11482=T O=CCC1CC1C#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
Properties=species:S:1:pos:R:3 11483=T pbc="F F F" Molecule=T O=CCC1CC1C#N -1545.95366317=T
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
Properties=species:S:1:pos:R:3 -1507.01732813=T 11484=T Molecule=T pbc="F F F" O=CCC1CN1C#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
Properties=species:S:1:pos:R:3 11485=T -1419.62031933=T Molecule=T pbc="F F F" O=CCC1CN1C#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
Properties=species:S:1:pos:R:3 11486=T Molecule=T pbc="F F F" O=CCC1CO1C#C -1444.51738502=T
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
Properties=species:S:1:pos:R:3 11487=T pbc="F F F" Molecule=T O=CCC1CO1C#N -1357.01558213=T
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
Properties=species:S:1:pos:R:3 -1501.83284490=T Molecule=T pbc="F F F" O=CCN1CC1C#C 11488=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1415.04263775=T Molecule=T O=CCN1CC1C#N 11489=T
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
Properties=species:S:1:pos:R:3 11490=T pbc="F F F" Molecule=T O=CNC1CC1C#C -1525.95744643=T
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
Properties=species:S:1:pos:R:3 11491=T Molecule=T pbc="F F F" O=COC1CC1C#C -1458.15191076=T
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
Properties=species:S:1:pos:R:3 -1370.54594130=T 11492=T Molecule=T pbc="F F F" O=COC1CC1C#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
Properties=species:S:1:pos:R:3 -1551.95265370=T 11493=T Molecule=T pbc="F F F" N=CNC1CC1C=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
Properties=species:S:1:pos:R:3 11494=T Molecule=T pbc="F F F" O=CC=OCC1CC1 -1606.70222736=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11495=T O=CC=OCC1CN1 -1481.96715013=T
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
Properties=species:S:1:pos:R:3 O=CC=OCC1CO1 pbc="F F F" Molecule=T -1418.25987880=T 11496=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1474.64034957=T O=CC=OCN1CC1 11497=T
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
Properties=species:S:1:pos:R:3 11498=T pbc="F F F" Molecule=T O=CC=ONC1CC1 -1502.95483183=T
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
Properties=species:S:1:pos:R:3 11499=T pbc="F F F" Molecule=T -1431.24744228=T O=CC=OOC1CC1
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1492.27399316=T 11500=T NC=NC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 -1558.15934986=T Molecule=T NCC=O=NC1CC1 pbc="F F F" 11501=T
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
Properties=species:S:1:pos:R:3 11502=T CCCC1CC1C#C=T Molecule=T pbc="F F F" -1936.84123410=T
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
Properties=species:S:1:pos:R:3 -1855.52039948=T Molecule=T 11503=T pbc="F F F" CCCC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11504=T Molecule=T -1730.30276747=T CCCC1CN1C#N=T
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
Properties=species:S:1:pos:R:3 -1749.21590287=T 11505=T Molecule=T pbc="F F F" CCCC1CO1C#C=T
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
Properties=species:S:1:pos:R:3 11506=T -1667.55558563=T Molecule=T pbc="F F F" CCCC1CO1C#N=T
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
Properties=species:S:1:pos:R:3 11507=T -1808.20179295=T Molecule=T CCCN1CC1C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCN1CC1C#N=T pbc="F F F" Molecule=T -1726.61552183=T 11508=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1726.52202292=T CCNC1CC1C#N=T 11509=T
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
Properties=species:S:1:pos:R:3 -1743.81743890=T pbc="F F F" Molecule=T 11510=T CCOC1CC1C#C=T
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
Properties=species:S:1:pos:R:3 11511=T -1663.77986115=T Molecule=T pbc="F F F" CCOC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 -1731.78745487=T Molecule=T pbc="F F F" NCCC1CC1C#N=T 11512=T
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
Properties=species:S:1:pos:R:3 -1607.35483721=T Molecule=T pbc="F F F" 11513=T NCCC1CN1C#N=T
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
Properties=species:S:1:pos:R:3 11514=T NCCC1CO1C#N=T Molecule=T -1542.54440423=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11515=T pbc="F F F" Molecule=T NCCN1CC1C#N=T -1601.96390336=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11516=T Molecule=T OCCC1CC1C#C=T -1748.89712806=T
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
Properties=species:S:1:pos:R:3 11517=T OCCC1CC1C#N=T Molecule=T pbc="F F F" -1665.99622460=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11518=T -1624.28567019=T OCCC1CN1C#C=T
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
Properties=species:S:1:pos:R:3 -1540.86644391=T 11519=T OCCC1CN1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11520=T OCCC1CO1C#C=T Molecule=T pbc="F F F" -1561.79827727=T
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
Properties=species:S:1:pos:R:3 OCCC1CO1C#N=T Molecule=T 11521=T pbc="F F F" -1478.33261528=T
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
Properties=species:S:1:pos:R:3 OCCN1CC1C#C=T pbc="F F F" Molecule=T -1620.24764676=T 11522=T
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
Properties=species:S:1:pos:R:3 OCCN1CC1C#N=T -1536.93070452=T Molecule=T pbc="F F F" 11523=T
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
Properties=species:S:1:pos:R:3 11524=T -1911.66241666=T Molecule=T pbc="F F F" CCCC1CC1C=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
Properties=species:S:1:pos:R:3 11525=T CCCC1CO1C=O -1723.63045929=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1782.21223327=T 11526=T Molecule=T CCCN1CC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1721.52955758=T 11527=T Molecule=T CCOC1CC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 11528=T Molecule=T CNCC1CC1C=O pbc="F F F" -1804.69527004=T
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
Properties=species:S:1:pos:R:3 -1679.61255256=T Molecule=T 11529=T pbc="F F F" CNCC1CN1C=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
Properties=species:S:1:pos:R:3 -1616.79383464=T 11530=T Molecule=T pbc="F F F" CNCC1CO1C=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
Properties=species:S:1:pos:R:3 pbc="F F F" 11531=T Molecule=T -1728.46918480=T OCCC1CC1C=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
Properties=species:S:1:pos:R:3 11532=T -1603.42286287=T OCCC1CN1C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11533=T -1541.24922468=T Molecule=T pbc="F F F" OCCC1CO1C=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
Properties=species:S:1:pos:R:3 -1600.02929167=T OCCN1CC1C=O Molecule=T pbc="F F F" 11534=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1791.13102536=T Molecule=T CN=CCOC1CC1 11535=T
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
Properties=species:S:1:pos:R:3 CCC=OCC1CC1=T pbc="F F F" Molecule=T 11536=T -1920.35781537=T
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
Properties=species:S:1:pos:R:3 11537=T CCC=OCC1CN1=T Molecule=T pbc="F F F" -1794.11734292=T
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
Properties=species:S:1:pos:R:3 CCC=OCC1CO1=T 11538=T Molecule=T -1732.37229370=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11539=T Molecule=T CCC=OCN1CC1=T -1787.19779601=T
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
Properties=species:S:1:pos:R:3 -1812.23730635=T 11540=T Molecule=T pbc="F F F" CCC=ONC1CC1=T
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
Properties=species:S:1:pos:R:3 CCC=OOC1CC1=T 11541=T Molecule=T pbc="F F F" -1747.90252555=T
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
Properties=species:S:1:pos:R:3 11542=T -1811.97186984=T Molecule=T pbc="F F F" CNC=OCC1CC1=T
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
Properties=species:S:1:pos:R:3 11543=T -1687.52356444=T CNC=OCC1CN1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1625.80110556=T Molecule=T pbc="F F F" 11544=T CNC=OCC1CO1=T
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
Properties=species:S:1:pos:R:3 -1684.73742240=T Molecule=T pbc="F F F" CNC=OCN1CC1=T 11545=T
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
Properties=species:S:1:pos:R:3 11546=T -1697.78648180=T Molecule=T pbc="F F F" CNC=ONC1CC1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CNC=OOC1CC1=T Molecule=T 11547=T -1634.81841663=T
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
Properties=species:S:1:pos:R:3 COC=OCC1CC1=T 11548=T -1746.06392280=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1620.55073383=T 11549=T Molecule=T COC=OCC1CN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11550=T COC=OCC1CO1=T Molecule=T pbc="F F F" -1557.71883821=T
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
Properties=species:S:1:pos:R:3 11551=T COC=OCN1CC1=T Molecule=T pbc="F F F" -1614.96840959=T
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
Properties=species:S:1:pos:R:3 -1634.48646412=T COC=ONC1CC1=T Molecule=T pbc="F F F" 11552=T
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
Properties=species:S:1:pos:R:3 -1624.14636309=T 11553=T Molecule=T NCC=OOC1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC=OCC1CC1=T pbc="F F F" Molecule=T 11554=T -1732.45637997=T
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
Properties=species:S:1:pos:R:3 11555=T OCC=OCC1CN1=T Molecule=T -1607.63721647=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC=OCC1CO1=T Molecule=T pbc="F F F" -1544.91325247=T 11556=T
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
Properties=species:S:1:pos:R:3 OCC=OCN1CC1=T -1596.87731160=T Molecule=T pbc="F F F" 11557=T
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
Properties=species:S:1:pos:R:3 11558=T OCC=ONC1CC1=T Molecule=T pbc="F F F" -1625.49990101=T
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
Properties=species:S:1:pos:R:3 11559=T -1559.53045805=T Molecule=T pbc="F F F" OCC=OOC1CC1=T
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
Properties=species:S:1:pos:R:3 11560=T -1793.75338743=T Molecule=T pbc="F F F" COCC=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
Properties=species:S:1:pos:R:3 CCCOCC1CC1=T 11561=T Molecule=T pbc="F F F" -2031.10131397=T
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
Properties=species:S:1:pos:R:3 CCCOCC1CO1=T 11562=T -1843.70376867=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCN1CC1=T 11563=T Molecule=T -1902.91869971=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1843.63788018=T 11564=T Molecule=T CCCOOC1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCC1CC1=T -2219.02722224=T Molecule=T 11565=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2031.68803532=T CCCCCC1CO1=T Molecule=T pbc="F F F" 11566=T
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
Properties=species:S:1:pos:R:3 -2090.28173199=T Molecule=T CCCCCN1CC1=T pbc="F F F" 11567=T
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
Properties=species:S:1:pos:R:3 11568=T CCCCOC1CC1=T Molecule=T pbc="F F F" -2031.25630881=T
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
Properties=species:S:1:pos:R:3 CCCOCC1CC1=T 11569=T Molecule=T pbc="F F F" -2034.39448366=T
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
Properties=species:S:1:pos:R:3 -1847.54287160=T Molecule=T pbc="F F F" CCCOCC1CO1=T 11570=T
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
Properties=species:S:1:pos:R:3 CCCOCN1CC1=T pbc="F F F" Molecule=T -1905.60130269=T 11571=T
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
Properties=species:S:1:pos:R:3 COCCCC1CC1=T -2028.86612524=T Molecule=T 11572=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11573=T Molecule=T -1840.90382142=T pbc="F F F" COCCCC1CO1=T
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 
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H      -0.46473050       2.10279881       0.36508803 
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Properties=species:S:1:pos:R:3 -1898.42824195=T COCCCN1CC1=T 11574=T Molecule=T pbc="F F F"
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Properties=species:S:1:pos:R:3 11576=T -1720.83051204=T OCCOCC1CN1=T Molecule=T pbc="F F F"
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18
Properties=species:S:1:pos:R:3 11577=T -1658.34751168=T Molecule=T pbc="F F F" OCCOCC1CO1=T
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Properties=species:S:1:pos:R:3 CC=OC#CC1CC1=T pbc="F F F" Molecule=T -1643.88279091=T 11579=T
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15
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14
Properties=species:S:1:pos:R:3 -1451.03156082=T CC=OC#CC1CO1=T Molecule=T pbc="F F F" 11581=T
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15
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14
Properties=species:S:1:pos:R:3 -1411.11505598=T pbc="F F F" Molecule=T 11583=T NC=OC#CC1CN1=T
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13
Properties=species:S:1:pos:R:3 11584=T Molecule=T NC=OC#CC1CO1=T pbc="F F F" -1345.05776169=T
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19
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18
Properties=species:S:1:pos:R:3 11586=T CC=NOCC1CN1=T -1672.79528969=T Molecule=T pbc="F F F"
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18
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19
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Properties=species:S:1:pos:R:3 CC=OCOC1CC1=T -1725.01349016=T 11591=T pbc="F F F" Molecule=T
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Properties=species:S:1:pos:R:3 -1813.97801761=T Molecule=T CC=ONCC1CC1=T pbc="F F F" 11592=T
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Properties=species:S:1:pos:R:3 -1688.63425620=T CC=ONCC1CN1=T Molecule=T pbc="F F F" 11593=T
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H      -1.83320057      -4.75044746       0.53910406 
20
Properties=species:S:1:pos:R:3 pbc="F F F" -1944.87021776=T Molecule=T CCCC#CC1CC1=T 11610=T
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
Properties=species:S:1:pos:R:3 -1819.39216931=T Molecule=T CCCC#CC1CN1=T pbc="F F F" 11611=T
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
Properties=species:S:1:pos:R:3 11612=T -1754.24852881=T Molecule=T CCCC#CC1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC#CC1CC1=T Molecule=T 11613=T pbc="F F F" -1757.40050887=T
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
Properties=species:S:1:pos:R:3 11614=T Molecule=T -1631.58737037=T pbc="F F F" CCOC#CC1CN1=T
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
Properties=species:S:1:pos:R:3 -1565.92101448=T 11615=T Molecule=T pbc="F F F" CCOC#CC1CO1=T
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
Properties=species:S:1:pos:R:3 11616=T -2220.03311992=T CCCCCC1CC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCCC1CO1=T 11617=T Molecule=T pbc="F F F" -2032.63180956=T
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
Properties=species:S:1:pos:R:3 -2091.21358355=T pbc="F F F" Molecule=T CCCCCN1CC1=T 11618=T
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
Properties=species:S:1:pos:R:3 -2030.22719328=T CCCCOC1CC1=T Molecule=T pbc="F F F" 11619=T
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
Properties=species:S:1:pos:R:3 CCCOCC1CC1=T 11620=T Molecule=T pbc="F F F" -2031.52362784=T
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
Properties=species:S:1:pos:R:3 11621=T Molecule=T pbc="F F F" -1906.29595568=T CCCOCC1CN1=T
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
Properties=species:S:1:pos:R:3 11622=T -1842.59935201=T Molecule=T pbc="F F F" CCCOCC1CO1=T
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
Properties=species:S:1:pos:R:3 11623=T CCOCCC1CC1=T -2035.03517083=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCC1CO1=T Molecule=T -1847.80517056=T pbc="F F F" 11624=T
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
Properties=species:S:1:pos:R:3 CCOCCN1CC1=T -1906.35870662=T Molecule=T pbc="F F F" 11625=T
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
Properties=species:S:1:pos:R:3 -1844.99957572=T Molecule=T 11626=T pbc="F F F" CCOCOC1CC1=T
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
Properties=species:S:1:pos:R:3 11627=T -1486.73747711=T Molecule=T pbc="F F F" O=C1C2CC1C2C#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
Properties=species:S:1:pos:R:3 pbc="F F F" 11628=T Molecule=T -1402.41651972=T O=C1C2CC1C2C#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
Properties=species:S:1:pos:R:3 pbc="F F F" 11629=T Molecule=T -1357.19128478=T O=C1C2CC1N2C#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
Properties=species:S:1:pos:R:3 11630=T Molecule=T pbc="F F F" O=C1C2CC1N2C#N -1271.51427943=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1286.99180048=T Molecule=T 11631=T O=C1C2CC1O2C#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
Properties=species:S:1:pos:R:3 O=C1C2CC1O2C#N pbc="F F F" Molecule=T -1199.98573008=T 11632=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1459.41571483=T O=CC12CCC1C2=O 11633=T
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
Properties=species:S:1:pos:R:3 11634=T -1326.01159429=T Molecule=T pbc="F F F" O=CC12CCN1C2=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
Properties=species:S:1:pos:R:3 11635=T Molecule=T pbc="F F F" O=CC12CCO1C2=O -1258.72438143=T
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
Properties=species:S:1:pos:R:3 CC1C2CC1C2C#C=T 11636=T Molecule=T pbc="F F F" -1786.76544198=T
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
Properties=species:S:1:pos:R:3 -1704.30003009=T 11637=T Molecule=T CC1C2CC1C2C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11638=T Molecule=T -1573.45426565=T pbc="F F F" CC1C2CC1N2C#N=T
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
Properties=species:S:1:pos:R:3 CC1C2CC1O2C#C=T pbc="F F F" Molecule=T 11639=T -1590.95675976=T
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
Properties=species:S:1:pos:R:3 11640=T Molecule=T CC1C2CC1O2C#N=T pbc="F F F" -1506.04845351=T
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
Properties=species:S:1:pos:R:3 11641=T Molecule=T pbc="F F F" -1651.91491211=T CC1N2CC1C2C#C=T
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
Properties=species:S:1:pos:R:3 -1568.60801002=T CC1N2CC1C2C#N=T 11642=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11643=T CN1C2CC1C2C#C=T Molecule=T -1651.00565089=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11644=T CN1C2CC1C2C#N=T -1567.20866391=T
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
Properties=species:S:1:pos:R:3 11645=T Molecule=T -1453.18203577=T pbc="F F F" NC1C2CC1N2C#N=T
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
Properties=species:S:1:pos:R:3 NC1C2CC1O2C#N=T -1385.37022500=T Molecule=T pbc="F F F" 11646=T
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
Properties=species:S:1:pos:R:3 OC1C2CC1C2C#C=T pbc="F F F" Molecule=T -1601.71917467=T 11647=T
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
Properties=species:S:1:pos:R:3 11648=T -1519.01405416=T Molecule=T pbc="F F F" OC1C2CC1C2C#N=T
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
Properties=species:S:1:pos:R:3 11649=T -1473.52212769=T Molecule=T OC1C2CC1N2C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2CC1N2C#N=T 11650=T Molecule=T -1389.58583361=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2CC1O2C#C=T 11651=T Molecule=T -1406.40183236=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11652=T -1321.36425916=T Molecule=T OC1C2CC1O2C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2CC1C2C=O 11653=T -1759.59177194=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1564.52480591=T CC1C2CC1O2C=O pbc="F F F" 11654=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1N2CC1C2C=O -1623.72781427=T Molecule=T pbc="F F F" 11655=T
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
Properties=species:S:1:pos:R:3 11656=T -1624.01395859=T Molecule=T pbc="F F F" CN1C2CC1C2C=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
Properties=species:S:1:pos:R:3 OC1C2CC1C2C=O Molecule=T 11657=T pbc="F F F" -1575.05002223=T
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
Properties=species:S:1:pos:R:3 -1447.05879837=T 11658=T Molecule=T OC1C2CC1N2C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2CC1O2C=O 11659=T Molecule=T pbc="F F F" -1379.81049110=T
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
Properties=species:S:1:pos:R:3 -1770.15589385=T CCC12CCC1C2=O Molecule=T pbc="F F F" 11660=T
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
Properties=species:S:1:pos:R:3 CCC12CCN1C2=O -1638.33748973=T Molecule=T pbc="F F F" 11661=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11662=T CCC12CCO1C2=O -1574.11252309=T
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
Properties=species:S:1:pos:R:3 11663=T -1577.45652105=T Molecule=T pbc="F F F" COC12CCC1C2=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
Properties=species:S:1:pos:R:3 -1581.02328487=T 11664=T Molecule=T pbc="F F F" OCC12CCC1C2=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
Properties=species:S:1:pos:R:3 11665=T Molecule=T -1448.30754221=T pbc="F F F" OCC12CCN1C2=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
Properties=species:S:1:pos:R:3 -1382.87022727=T 11666=T OCC12CCO1C2=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11667=T CC1C2CC1COC2=T -1878.72444463=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1688.26779067=T Molecule=T pbc="F F F" CC1C2CC1COO2=T 11668=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1N2CC1COC2=T Molecule=T -1744.30501376=T 11669=T
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
Properties=species:S:1:pos:R:3 11670=T CCC12CCC1C2C=T -2068.69728878=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC12CCC1C2O=T 11671=T -1884.19946474=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC12CCO1C2C=T 11672=T Molecule=T pbc="F F F" -1878.69432417=T
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
Properties=species:S:1:pos:R:3 -1695.54752802=T 11673=T Molecule=T pbc="F F F" CCC12CCO1C2O=T
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
Properties=species:S:1:pos:R:3 11674=T -1934.50062378=T Molecule=T CCC12CNC1C2C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC12CCC1C2C=T Molecule=T 11675=T pbc="F F F" -1878.50105126=T
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
Properties=species:S:1:pos:R:3 -1693.20064261=T COC12CCC1C2O=T pbc="F F F" 11676=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1745.78154354=T Molecule=T pbc="F F F" COC12CNC1C2C=T 11677=T
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
Properties=species:S:1:pos:R:3 11678=T OCC12CCC1C2O=T -1694.50209724=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC12CCO1C2O=T 11679=T Molecule=T -1506.17709295=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1346.11699767=T Molecule=T 11680=T pbc="F F F" N=C1CC2CN12C#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
Properties=species:S:1:pos:R:3 -1372.94051744=T 11681=T Molecule=T pbc="F F F" N=C1OC2CC12C#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
Properties=species:S:1:pos:R:3 -1286.80731270=T N=C1OC2CC12C#N Molecule=T pbc="F F F" 11682=T
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
Properties=species:S:1:pos:R:3 -1501.95646426=T pbc="F F F" Molecule=T O=C1CC2CC12C#C 11683=T
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
Properties=species:S:1:pos:R:3 -1417.92792629=T 11684=T Molecule=T pbc="F F F" O=C1CC2CC12C#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
Properties=species:S:1:pos:R:3 11685=T -1379.61910071=T Molecule=T pbc="F F F" O=C1CC2CN12C#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
Properties=species:S:1:pos:R:3 -1294.01927903=T 11686=T Molecule=T pbc="F F F" O=C1CC2CN12C#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
Properties=species:S:1:pos:R:3 -1372.56275673=T 11687=T Molecule=T pbc="F F F" O=C1CC2NC12C#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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11688=T O=C1CC2NC12C#N -1287.17942582=T
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
Properties=species:S:1:pos:R:3 11689=T -1307.21329312=T Molecule=T pbc="F F F" O=C1CC2OC12C#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
Properties=species:S:1:pos:R:3 O=C1CC2OC12C#N pbc="F F F" Molecule=T -1220.64271429=T 11690=T
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
Properties=species:S:1:pos:R:3 -1387.31173929=T Molecule=T pbc="F F F" O=C1NC2CC12C#C 11691=T
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
Properties=species:S:1:pos:R:3 11692=T -1322.84643652=T Molecule=T pbc="F F F" O=C1OC2CC12C#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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11693=T O=C1OC2CC12C#N -1236.02234386=T
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
Properties=species:S:1:pos:R:3 -1348.00893872=T 11694=T Molecule=T pbc="F F F" N=C1OC2CC12C=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
Properties=species:S:1:pos:R:3 -1351.58511519=T 11695=T Molecule=T pbc="F F F" O=CC12CC=OC1N2
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
Properties=species:S:1:pos:R:3 11696=T pbc="F F F" Molecule=T -1280.41550125=T O=CC12CC=OC1O2
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
Properties=species:S:1:pos:R:3 11697=T pbc="F F F" Molecule=T -1478.39222868=T O=CC12CC1C=OC2
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
Properties=species:S:1:pos:R:3 -1361.98294709=T pbc="F F F" Molecule=T O=CC12CC1C=ON2 11698=T
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
Properties=species:S:1:pos:R:3 -1297.37645469=T Molecule=T pbc="F F F" O=CC12CC1C=OO2 11699=T
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
Properties=species:S:1:pos:R:3 11700=T -1355.50391182=T Molecule=T pbc="F F F" O=CC12CN1C=OC2
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
Properties=species:S:1:pos:R:3 -1801.46296876=T CC1CC2CC12C#C=T Molecule=T 11701=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1719.41861573=T 11702=T CC1CC2CC12C#N=T
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
Properties=species:S:1:pos:R:3 CC1CC2CN12C#C=T Molecule=T -1674.31449012=T pbc="F F F" 11703=T
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
Properties=species:S:1:pos:R:3 11704=T CC1CC2CN12C#N=T Molecule=T -1590.74340654=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11705=T CC1CC2NC12C#C=T Molecule=T pbc="F F F" -1676.18070328=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11706=T Molecule=T CC1CC2NC12C#N=T -1592.65731042=T
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
Properties=species:S:1:pos:R:3 -1612.86876291=T 11707=T Molecule=T pbc="F F F" CC1CC2OC12C#C=T
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
Properties=species:S:1:pos:R:3 11708=T CC1CC2OC12C#N=T Molecule=T -1528.23091324=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1NC2CC12C#N=T -1590.12091715=T Molecule=T 11709=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1610.16356959=T 11710=T Molecule=T pbc="F F F" CC1OC2CC12C#C=T
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
Properties=species:S:1:pos:R:3 11711=T CC1OC2CC12C#N=T Molecule=T pbc="F F F" -1525.94928881=T
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
Properties=species:S:1:pos:R:3 CN1CC2CC12C#N=T 11712=T -1587.65668747=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11713=T -1615.40139113=T Molecule=T pbc="F F F" OC1CC2CC12C#C=T
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
Properties=species:S:1:pos:R:3 -1533.09536664=T OC1CC2CC12C#N=T Molecule=T pbc="F F F" 11714=T
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
Properties=species:S:1:pos:R:3 -1491.67597663=T Molecule=T pbc="F F F" 11715=T OC1CC2NC12C#C=T
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
Properties=species:S:1:pos:R:3 -1407.50185646=T OC1CC2NC12C#N=T Molecule=T 11716=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11717=T OC1CC2OC12C#C=T Molecule=T pbc="F F F" -1426.99794815=T
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
Properties=species:S:1:pos:R:3 -1341.67109308=T 11718=T Molecule=T pbc="F F F" OC1CC2OC12C#N=T
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
Properties=species:S:1:pos:R:3 11719=T Molecule=T pbc="F F F" CC1CC2CC12C=O -1779.10794393=T
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
Properties=species:S:1:pos:R:3 CC1CC2CN12C=O -1651.34199597=T Molecule=T pbc="F F F" 11720=T
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
Properties=species:S:1:pos:R:3 -1653.08709980=T Molecule=T CC1CC2NC12C=O pbc="F F F" 11721=T
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
Properties=species:S:1:pos:R:3 11722=T CC1CC2OC12C=O Molecule=T pbc="F F F" -1589.74441147=T
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
Properties=species:S:1:pos:R:3 -1586.30691460=T CC1OC2CC12C=O Molecule=T 11723=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1647.21047362=T 11724=T Molecule=T CN1CC2CC12C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2CC12C=O 11725=T Molecule=T -1592.85874096=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11726=T -1467.89148523=T Molecule=T OC1CC2NC12C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 11727=T pbc="F F F" Molecule=T -1403.33707611=T OC1CC2OC12C=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
Properties=species:S:1:pos:R:3 -1660.10077313=T Molecule=T pbc="F F F" 11728=T CCC12CC=OC1N2=T
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
Properties=species:S:1:pos:R:3 CCC12CC=OC1O2=T -1593.53833372=T Molecule=T pbc="F F F" 11729=T
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
Properties=species:S:1:pos:R:3 11730=T Molecule=T CCC12CC1C=NO2=T pbc="F F F" -1659.02710443=T
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
Properties=species:S:1:pos:R:3 CCC12CC1C=OC2=T 11731=T -1784.66265775=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1672.05922108=T CCC12CC1C=ON2=T Molecule=T pbc="F F F" 11732=T
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
Properties=species:S:1:pos:R:3 CCC12CC1C=OO2=T Molecule=T pbc="F F F" 11733=T -1609.56304303=T
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
Properties=species:S:1:pos:R:3 11734=T -1664.57679818=T Molecule=T CCC12CN1C=OC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11735=T -1589.25118903=T COC12CC1C=OC2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1470.88596041=T 11736=T Molecule=T OCC12CC=OC1N2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC12CC=OC1O2=T -1403.85100637=T 11737=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1469.16030938=T Molecule=T 11738=T pbc="F F F" OCC12CC1C=NO2=T
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
Properties=species:S:1:pos:R:3 11739=T OCC12CC1C=OC2=T pbc="F F F" -1595.31230299=T Molecule=T
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
Properties=species:S:1:pos:R:3 11740=T -1481.76383706=T Molecule=T pbc="F F F" OCC12CC1C=ON2=T
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
Properties=species:S:1:pos:R:3 OCC12CC1C=OO2=T 11741=T -1419.66361748=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC12CN1C=OC2=T 11742=T Molecule=T pbc="F F F" -1474.42511382=T
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
Properties=species:S:1:pos:R:3 CC1CC2COCC12=T 11743=T Molecule=T pbc="F F F" -1892.58926635=T
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
Properties=species:S:1:pos:R:3 -1770.81415128=T 11744=T Molecule=T pbc="F F F" CC1CC2COCN12=T
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
Properties=species:S:1:pos:R:3 CC1CC2CONC12=T Molecule=T 11745=T pbc="F F F" -1767.66154371=T
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
Properties=species:S:1:pos:R:3 CC1CC2COOC12=T -1708.73150196=T Molecule=T pbc="F F F" 11746=T
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
Properties=species:S:1:pos:R:3 CC1OC2COCC12=T -1704.56483909=T Molecule=T pbc="F F F" 11747=T
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
Properties=species:S:1:pos:R:3 11748=T -1897.76935701=T Molecule=T pbc="F F F" CCC12CCCC1O2=T
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
Properties=species:S:1:pos:R:3 11749=T -1774.73545795=T Molecule=T pbc="F F F" CCC12CCOC1N2=T
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
Properties=species:S:1:pos:R:3 CCC12CCOC1O2=T -1712.46079074=T Molecule=T pbc="F F F" 11750=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC12CC1CCC2=T Molecule=T -2082.33871713=T 11751=T
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
Properties=species:S:1:pos:R:3 -1894.85018296=T CCC12CC1CCO2=T Molecule=T 11752=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11753=T CCC12CC1COC2=T Molecule=T pbc="F F F" -1896.58775668=T
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
Properties=species:S:1:pos:R:3 COC12CC1CCC2=T 11754=T Molecule=T pbc="F F F" -1888.56693065=T
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
Properties=species:S:1:pos:R:3 -1702.51225562=T 11755=T Molecule=T pbc="F F F" COC12CC1COC2=T
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
Properties=species:S:1:pos:R:3 11756=T Molecule=T COC12CC1NCC2=T pbc="F F F" -1756.97819500=T
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
Properties=species:S:1:pos:R:3 11757=T -1586.29436441=T Molecule=T OCC12CCOC1N2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1523.08659061=T OCC12CCOC1O2=T 11758=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1708.05441925=T Molecule=T OCC12CC1COC2=T 11759=T
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
Properties=species:S:1:pos:R:3 C#CC12CCC1C=C2 11760=T -1665.72514050=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11761=T Molecule=T C#CC12CCO1C=C2 pbc="F F F" -1472.17423735=T
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
Properties=species:S:1:pos:R:3 11762=T N#CC12CCC1C=C2 Molecule=T pbc="F F F" -1583.47433685=T
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
Properties=species:S:1:pos:R:3 11763=T Molecule=T -1451.75068667=T pbc="F F F" N#CC12CCN1C=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
Properties=species:S:1:pos:R:3 N#CC12CCO1C=C2 -1387.55584048=T Molecule=T pbc="F F F" 11764=T
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
Properties=species:S:1:pos:R:3 C#CC12CCC1CC2=T Molecule=T -1813.51617065=T pbc="F F F" 11765=T
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
Properties=species:S:1:pos:R:3 11766=T C#CC12CCC1CO2=T Molecule=T pbc="F F F" -1619.80901764=T
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
Properties=species:S:1:pos:R:3 C#CC12CCC1OC2=T pbc="F F F" Molecule=T 11767=T -1621.06529160=T
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
Properties=species:S:1:pos:R:3 -1622.86059619=T C#CC12CCCC1O2=T 11768=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1731.59418196=T 11769=T Molecule=T N#CC12CCC1CC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1602.08250265=T 11770=T Molecule=T pbc="F F F" N#CC12CCC1CN2=T
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
Properties=species:S:1:pos:R:3 11771=T N#CC12CCC1CO2=T Molecule=T -1536.00512805=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC12CCC1OC2=T 11772=T Molecule=T pbc="F F F" -1538.04014126=T
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
Properties=species:S:1:pos:R:3 11773=T -1604.60320819=T Molecule=T N#CC12CCCC1N2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11774=T N#CC12CCCC1O2=T -1538.62435258=T
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
Properties=species:S:1:pos:R:3 11775=T pbc="F F F" Molecule=T N#CC12CNC1CC2=T -1597.55062926=T
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
Properties=species:S:1:pos:R:3 -1639.20784536=T Molecule=T pbc="F F F" O=CC12CCC1C=C2 11776=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1509.17470569=T Molecule=T O=CC12CCN1C=C2 11777=T
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
Properties=species:S:1:pos:R:3 11778=T -1444.95538663=T Molecule=T pbc="F F F" O=CC12CCO1C=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
Properties=species:S:1:pos:R:3 11779=T Molecule=T pbc="F F F" O=CC12CCC1CC2 -1787.16893057=T
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
Properties=species:S:1:pos:R:3 11780=T Molecule=T pbc="F F F" O=CC12CCC1CO2 -1594.76887979=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1594.04849892=T Molecule=T 11781=T O=CC12CCC1OC2
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CC12CCCC1O2 11782=T -1597.03418897=T
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
Properties=species:S:1:pos:R:3 -1947.73354346=T Molecule=T CCC12CCC1C=C2 pbc="F F F" 11783=T
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
Properties=species:S:1:pos:R:3 11784=T Molecule=T -1758.49676791=T pbc="F F F" CCC12CCO1C=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
Properties=species:S:1:pos:R:3 11785=T Molecule=T -1756.14799997=T pbc="F F F" COC12CCC1C=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
Properties=species:S:1:pos:R:3 11786=T Molecule=T pbc="F F F" -1758.41330915=T OCC12CCC1C=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
Properties=species:S:1:pos:R:3 OCC12CCO1C=C2 11787=T Molecule=T pbc="F F F" -1570.03120150=T
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
Properties=species:S:1:pos:R:3 11788=T -2095.00123071=T Molecule=T pbc="F F F" CCC12CCC1CC2=T
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
Properties=species:S:1:pos:R:3 CCC12CCC1CO2=T Molecule=T 11789=T pbc="F F F" -1906.08448499=T
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
Properties=species:S:1:pos:R:3 -1903.14146558=T CCC12CCC1OC2=T 11790=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11791=T Molecule=T pbc="F F F" CCC12CCCC1O2=T -1908.41944772=T
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
Properties=species:S:1:pos:R:3 11792=T -1903.47028054=T Molecule=T COC12CCC1CC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11793=T pbc="F F F" Molecule=T COC12CCC1OC2=T -1710.26388009=T
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
Properties=species:S:1:pos:R:3 -1906.05122698=T OCC12CCC1CC2=T Molecule=T pbc="F F F" 11794=T
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
Properties=species:S:1:pos:R:3 -1718.06947037=T pbc="F F F" Molecule=T OCC12CCC1CO2=T 11795=T
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
Properties=species:S:1:pos:R:3 -1713.98250120=T pbc="F F F" Molecule=T 11796=T OCC12CCC1OC2=T
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
Properties=species:S:1:pos:R:3 11797=T OCC12CCCC1O2=T Molecule=T pbc="F F F" -1720.32285687=T
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
Properties=species:S:1:pos:R:3 11798=T Molecule=T CC1C=NOC11CC1=T pbc="F F F" -1663.51191461=T
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
Properties=species:S:1:pos:R:3 CC1C=OCC11CC1=T 11799=T Molecule=T -1782.83786022=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1658.60855562=T 11800=T Molecule=T pbc="F F F" CC1C=OCC11CN1=T
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
Properties=species:S:1:pos:R:3 CC1C=OCC11CO1=T -1595.88961170=T 11801=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11802=T -1676.47437771=T Molecule=T CC1C=ONC11CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11803=T CC1C=OOC11CC1=T Molecule=T pbc="F F F" -1614.29195439=T
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
Properties=species:S:1:pos:R:3 CN1C=OCC11CC1=T -1675.07565910=T Molecule=T pbc="F F F" 11804=T
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
Properties=species:S:1:pos:R:3 -1540.87020897=T NC1C=NOC11CC1=T Molecule=T pbc="F F F" 11805=T
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
Properties=species:S:1:pos:R:3 NC1C=OOC11CC1=T Molecule=T 11806=T pbc="F F F" -1489.73069728=T
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
Properties=species:S:1:pos:R:3 11807=T -1473.98522968=T Molecule=T pbc="F F F" OC1C=NOC11CC1=T
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
Properties=species:S:1:pos:R:3 OC1C=OCC11CC1=T 11808=T Molecule=T pbc="F F F" -1594.87116383=T
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
Properties=species:S:1:pos:R:3 11809=T -1470.32873201=T Molecule=T pbc="F F F" OC1C=OCC11CN1=T
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
Properties=species:S:1:pos:R:3 11810=T -1406.32088364=T OC1C=OCC11CO1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1486.96463554=T OC1C=ONC11CC1=T Molecule=T 11811=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1423.58806170=T Molecule=T pbc="F F F" 11812=T OC1C=OOC11CC1=T
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
Properties=species:S:1:pos:R:3 -1786.52008578=T CC1CC2CC2C1=O Molecule=T pbc="F F F" 11813=T
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
Properties=species:S:1:pos:R:3 11814=T CC1CC2CN2C1=O Molecule=T pbc="F F F" -1658.90034752=T
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
Properties=species:S:1:pos:R:3 -1595.35560114=T 11815=T CC1CC2CO2C1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11816=T CC1NC2CC2C1=O Molecule=T pbc="F F F" -1660.65549150=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC2C1=O -1597.21616672=T 11817=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11818=T -1676.39719404=T Molecule=T pbc="F F F" CN1CC2CC2C1=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
Properties=species:S:1:pos:R:3 CN1CC2CN2C1=O -1548.87095470=T Molecule=T 11819=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC2CO2C1=O Molecule=T 11820=T pbc="F F F" -1485.82633336=T
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
Properties=species:S:1:pos:R:3 OC1CC2CC2C1=O 11821=T Molecule=T -1597.09882245=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1469.47155407=T OC1CC2CN2C1=O Molecule=T pbc="F F F" 11822=T
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
Properties=species:S:1:pos:R:3 OC1CC2CO2C1=O -1405.50198378=T Molecule=T pbc="F F F" 11823=T
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
Properties=species:S:1:pos:R:3 CC1COCC11CC1=T 11824=T -1896.06629631=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11825=T CC1COCC11CN1=T Molecule=T pbc="F F F" -1772.71989754=T
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
Properties=species:S:1:pos:R:3 CC1COCC11CO1=T 11826=T Molecule=T pbc="F F F" -1710.77843785=T
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
Properties=species:S:1:pos:R:3 11827=T -2082.07453564=T Molecule=T CC1CC2CC2C1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1898.06365895=T Molecule=T 11828=T CC1CC2CC2C1O=T
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
Properties=species:S:1:pos:R:3 11829=T -1771.37514474=T CC1CC2CN2C1O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1897.11109958=T Molecule=T CC1CC2CO2C1C=T 11830=T
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
Properties=species:S:1:pos:R:3 CC1CC2CO2C1O=T Molecule=T -1712.58692014=T pbc="F F F" 11831=T
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
Properties=species:S:1:pos:R:3 11832=T -1766.76044011=T Molecule=T pbc="F F F" CC1NCCC11CO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1897.32508031=T Molecule=T 11833=T CC1OC2CC2C1C=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC2C1O=T Molecule=T 11834=T pbc="F F F" -1711.95501811=T
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
Properties=species:S:1:pos:R:3 -1712.36038922=T OC1CC2CC2C1O=T 11835=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11836=T OC1CC2CN2C1O=T Molecule=T pbc="F F F" -1591.83401800=T
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
Properties=species:S:1:pos:R:3 11837=T -1527.10076869=T Molecule=T pbc="F F F" OC1CC2CO2C1O=T
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
Properties=species:S:1:pos:R:3 C#CC1CC2CC2C1=T -1799.23217260=T Molecule=T pbc="F F F" 11838=T
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
Properties=species:S:1:pos:R:3 C#CC1CC2CC2O1=T -1609.89436803=T Molecule=T pbc="F F F" 11839=T
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
Properties=species:S:1:pos:R:3 C#CC1CC2CO2C1=T -1613.62051925=T Molecule=T pbc="F F F" 11840=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1717.54487246=T 11841=T N#CC1CC2CC2C1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" N#CC1CC2CC2N1=T Molecule=T 11842=T -1590.93605195=T
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
Properties=species:S:1:pos:R:3 -1526.22602049=T 11843=T Molecule=T pbc="F F F" N#CC1CC2CC2O1=T
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
Properties=species:S:1:pos:R:3 -1593.84142079=T N#CC1CC2CN2C1=T 11844=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC1CC2CO2C1=T 11845=T Molecule=T pbc="F F F" -1531.28437432=T
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
Properties=species:S:1:pos:R:3 11846=T pbc="F F F" Molecule=T -1774.13242135=T O=CC1CC2CC2C1
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
Properties=species:S:1:pos:R:3 11847=T -1585.73399845=T Molecule=T pbc="F F F" O=CC1CC2CC2O1
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
Properties=species:S:1:pos:R:3 -1650.92344715=T Molecule=T pbc="F F F" O=CC1CC2CN2C1 11848=T
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
Properties=species:S:1:pos:R:3 -1588.79687217=T pbc="F F F" Molecule=T O=CC1CC2CO2C1 11849=T
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
Properties=species:S:1:pos:R:3 11850=T -1665.60842374=T Molecule=T pbc="F F F" O=CN1CC2CC2C1
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
Properties=species:S:1:pos:R:3 11851=T Molecule=T pbc="F F F" O=CN1CC2CN2C1 -1541.49018832=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11852=T Molecule=T -1478.38030600=T O=CN1CC2CO2C1
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
Properties=species:S:1:pos:R:3 11853=T Molecule=T CN=C1CC2CC2O1 pbc="F F F" -1657.76141783=T
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
Properties=species:S:1:pos:R:3 11854=T -2081.81098167=T Molecule=T pbc="F F F" CCC1CC2CC2C1=T
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
Properties=species:S:1:pos:R:3 CCC1CC2CC2O1=T Molecule=T 11855=T pbc="F F F" -1896.92347425=T
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
Properties=species:S:1:pos:R:3 -1896.77475450=T CCC1CC2CO2C1=T Molecule=T pbc="F F F" 11856=T
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
Properties=species:S:1:pos:R:3 -1766.93614276=T Molecule=T CCN1CC2CO2C1=T pbc="F F F" 11857=T
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
Properties=species:S:1:pos:R:3 11858=T -1889.97255186=T Molecule=T COC1CC2CC2C1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11859=T Molecule=T -1766.53704674=T pbc="F F F" COC1CC2CN2C1=T
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
Properties=species:S:1:pos:R:3 11860=T -1704.37282119=T Molecule=T pbc="F F F" COC1CC2CO2C1=T
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
Properties=species:S:1:pos:R:3 11861=T -1892.61938680=T OCC1CC2CC2C1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1708.91661726=T 11862=T Molecule=T pbc="F F F" OCC1CC2CC2O1=T
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
Properties=species:S:1:pos:R:3 OCC1CC2CN2C1=T 11863=T Molecule=T -1769.61435317=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11864=T OCC1CC2CO2C1=T -1707.60449496=T
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
Properties=species:S:1:pos:R:3 11865=T N=C1OC2CC2C=C1 Molecule=T pbc="F F F" -1547.88137226=T
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
Properties=species:S:1:pos:R:3 -1673.08582658=T Molecule=T pbc="F F F" O=C1CC2CC2C=C1 11866=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1547.69500195=T Molecule=T O=C1CC2CN2C=C1 11867=T
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
Properties=species:S:1:pos:R:3 11868=T -1484.82796580=T Molecule=T pbc="F F F" O=C1CC2CO2C=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
Properties=species:S:1:pos:R:3 11869=T pbc="F F F" Molecule=T O=C1NC2CC2C=C1 -1563.95251727=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11870=T Molecule=T -1499.76520120=T O=C1OC2CC2C=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
Properties=species:S:1:pos:R:3 11871=T Molecule=T -1676.87221871=T pbc="F F F" N=C1CC2CC2CO1
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
Properties=species:S:1:pos:R:3 11872=T -1552.59710592=T Molecule=T pbc="F F F" N=C1CC2CN2CO1
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
Properties=species:S:1:pos:R:3 -1489.66041622=T 11873=T Molecule=T pbc="F F F" N=C1CC2CO2CO1
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1678.95304011=T 11874=T N=C1CCC2CC2O1
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
Properties=species:S:1:pos:R:3 N=C1OCC2CC2O1 Molecule=T pbc="F F F" -1494.59389566=T 11875=T
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
Properties=species:S:1:pos:R:3 11876=T pbc="F F F" Molecule=T O=C1CC2CC2CN1 -1693.47235421=T
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
Properties=species:S:1:pos:R:3 -1626.60180764=T pbc="F F F" Molecule=T 11877=T O=C1CC2CC2CO1
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
Properties=species:S:1:pos:R:3 11878=T -1569.58880732=T Molecule=T pbc="F F F" O=C1CC2CN2CN1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11879=T Molecule=T O=C1CC2CN2CO1 -1502.10204646=T
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
Properties=species:S:1:pos:R:3 -1506.90061137=T 11880=T Molecule=T pbc="F F F" O=C1CC2CO2CN1
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
Properties=species:S:1:pos:R:3 -1439.19422219=T 11881=T Molecule=T pbc="F F F" O=C1CC2CO2CO1
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
Properties=species:S:1:pos:R:3 11882=T -1800.01342189=T pbc="F F F" O=C1CCC2CC2C1 Molecule=T
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
Properties=species:S:1:pos:R:3 11883=T -1694.01326737=T Molecule=T pbc="F F F" O=C1CCC2CC2N1
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1628.68702161=T O=C1CCC2CC2O1 11884=T
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
Properties=species:S:1:pos:R:3 -1675.94475972=T pbc="F F F" Molecule=T O=C1CCC2CN2C1 11885=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1613.73535349=T Molecule=T 11886=T O=C1CCC2CO2C1
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
Properties=species:S:1:pos:R:3 11887=T -1608.83262201=T Molecule=T pbc="F F F" O=C1COC2CC2C1
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
Properties=species:S:1:pos:R:3 -1513.47189053=T 11888=T Molecule=T pbc="F F F" O=C1NC2CC2CO1
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
Properties=species:S:1:pos:R:3 -1579.44760859=T 11889=T Molecule=T pbc="F F F" O=C1NCC2CC2N1
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
Properties=species:S:1:pos:R:3 11890=T pbc="F F F" Molecule=T -1515.12726051=T O=C1NCC2CC2O1
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1447.97119714=T Molecule=T 11891=T O=C1OCC2CC2O1
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
Properties=species:S:1:pos:R:3 CC1=CC2CC2CC1 -1971.42516347=T Molecule=T pbc="F F F" 11892=T
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
Properties=species:S:1:pos:R:3 CC1=CC2CC2OC1 Molecule=T pbc="F F F" -1781.66818256=T 11893=T
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
Properties=species:S:1:pos:R:3 11894=T -1848.77341767=T CC1=CC2CN2CC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 11895=T CC1=CC2CO2CC1 -1786.44415713=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NC2CC2CO1 11896=T -1679.93697496=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=NC2CC2CO1 -1564.72435392=T 11897=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11898=T CC1=CCC2CC2C1 pbc="F F F" -1970.36906503=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1785.19855084=T CC1=CCC2CO2C1 11899=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NCC2CC2O1 11900=T Molecule=T pbc="F F F" -1678.89279920=T
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
Properties=species:S:1:pos:R:3 CC1CC2CC2C=C1 11901=T Molecule=T pbc="F F F" -1967.72474013=T
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
Properties=species:S:1:pos:R:3 11902=T -1843.91963193=T Molecule=T pbc="F F F" CC1CC2CN2C=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
Properties=species:S:1:pos:R:3 11903=T -1782.33961770=T CC1CC2CO2C=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC2C=C1 pbc="F F F" Molecule=T -1780.85744033=T 11904=T
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
Properties=species:S:1:pos:R:3 -1781.61609928=T OC1CC2CC2C=C1 Molecule=T pbc="F F F" 11905=T
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
Properties=species:S:1:pos:R:3 11906=T -1657.47339099=T OC1CC2CN2C=C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OC1CC2CO2C=C1 -1595.70888897=T Molecule=T 11907=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1911.54444488=T 11908=T Molecule=T pbc="F F F" CC1CC2CC2CO1=T
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
Properties=species:S:1:pos:R:3 -1786.59601443=T 11909=T Molecule=T pbc="F F F" CC1CC2CN2CO1=T
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
Properties=species:S:1:pos:R:3 11910=T CC1CC2CO2CO1=T Molecule=T pbc="F F F" -1724.69722538=T
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
Properties=species:S:1:pos:R:3 11911=T -2099.43709514=T Molecule=T pbc="F F F" CC1CCC2CC2C1=T
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
Properties=species:S:1:pos:R:3 CC1CCC2CC2O1=T 11912=T Molecule=T -1913.74574809=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCC2CO2C1=T Molecule=T 11913=T pbc="F F F" -1914.40400553=T
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
Properties=species:S:1:pos:R:3 -1910.82782906=T Molecule=T 11914=T pbc="F F F" CC1COC2CC2C1=T
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
Properties=species:S:1:pos:R:3 11915=T Molecule=T pbc="F F F" CC1OCC2CC2O1=T -1727.70236823=T
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
Properties=species:S:1:pos:R:3 -1912.26168820=T OC1CCC2CC2C1=T Molecule=T pbc="F F F" 11916=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC1CCC2CO2C1=T 11917=T -1726.95751449=T
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
Properties=species:S:1:pos:R:3 11918=T -1722.59506866=T pbc="F F F" OC1COC2CC2C1=T Molecule=T
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
Properties=species:S:1:pos:R:3 11919=T -1804.43610863=T Molecule=T pbc="F F F" CC12CC1CC2C#C=T
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
Properties=species:S:1:pos:R:3 11920=T CC12CC1CC2C#N=T Molecule=T -1722.44572141=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11921=T CC12CC1CN2C#N=T Molecule=T pbc="F F F" -1595.78168007=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11922=T Molecule=T CC12CC1CO2C#C=T -1612.90829601=T
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
Properties=species:S:1:pos:R:3 -1529.94589662=T 11923=T Molecule=T pbc="F F F" CC12CC1CO2C#N=T
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
Properties=species:S:1:pos:R:3 -1590.88459617=T 11924=T Molecule=T pbc="F F F" CC12CC1NC2C#N=T
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
Properties=species:S:1:pos:R:3 -1609.66156201=T CC12CC1OC2C#C=T Molecule=T 11925=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1OC2C#N=T Molecule=T pbc="F F F" 11926=T -1525.39645297=T
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
Properties=species:S:1:pos:R:3 CC12CCC1N2C#C=T Molecule=T -1680.80231052=T pbc="F F F" 11927=T
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
Properties=species:S:1:pos:R:3 11928=T pbc="F F F" Molecule=T -1597.81230071=T CC12CCC1N2C#N=T
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
Properties=species:S:1:pos:R:3 11929=T -1617.64975756=T Molecule=T pbc="F F F" CC12CCC1O2C#C=T
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
Properties=species:S:1:pos:R:3 -1533.26102914=T CC12CCC1O2C#N=T Molecule=T pbc="F F F" 11930=T
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
Properties=species:S:1:pos:R:3 -1469.09944096=T pbc="F F F" Molecule=T NC12CC1NC2C#N=T 11931=T
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
Properties=species:S:1:pos:R:3 NC12CC1OC2C#N=T Molecule=T 11932=T pbc="F F F" -1403.30821068=T
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
Properties=species:S:1:pos:R:3 11933=T OC12CC1CC2C#C=T Molecule=T pbc="F F F" -1616.17071774=T
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
Properties=species:S:1:pos:R:3 -1534.07992900=T 11934=T Molecule=T pbc="F F F" OC12CC1CC2C#N=T
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
Properties=species:S:1:pos:R:3 -1485.81817574=T 11935=T Molecule=T OC12CC1NC2C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CC1NC2C#N=T 11936=T Molecule=T pbc="F F F" -1402.26779998=T
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
Properties=species:S:1:pos:R:3 11937=T Molecule=T pbc="F F F" OC12CC1OC2C#C=T -1420.40094110=T
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
Properties=species:S:1:pos:R:3 -1335.83964759=T OC12CC1OC2C#N=T Molecule=T pbc="F F F" 11938=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC12CC1CC2C=O Molecule=T -1781.42784644=T 11939=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC12CC1CO2C=O Molecule=T -1589.65718765=T 11940=T
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
Properties=species:S:1:pos:R:3 -1587.21178325=T Molecule=T pbc="F F F" CC12CC1OC2C=O 11941=T
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
Properties=species:S:1:pos:R:3 11942=T Molecule=T -1658.25966035=T pbc="F F F" CC12CCC1N2C=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
Properties=species:S:1:pos:R:3 -1593.87216876=T CC12CCC1O2C=O Molecule=T 11943=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11944=T Molecule=T -1594.83225824=T OC12CC1CC2C=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
Properties=species:S:1:pos:R:3 -1463.04271956=T 11945=T Molecule=T OC12CC1NC2C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 11946=T -1398.48391788=T Molecule=T OC12CC1OC2C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1COCC2=T 11947=T Molecule=T pbc="F F F" -1894.73472122=T
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
Properties=species:S:1:pos:R:3 CC12CC1COCO2=T Molecule=T pbc="F F F" 11948=T -1704.84282578=T
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
Properties=species:S:1:pos:R:3 CC12CC1COOC2=T -1704.38223383=T Molecule=T pbc="F F F" 11949=T
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
Properties=species:S:1:pos:R:3 CC12CCC1CON2=T Molecule=T 11950=T pbc="F F F" -1771.90099768=T
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
Properties=species:S:1:pos:R:3 CC12CCC1COO2=T 11951=T Molecule=T pbc="F F F" -1712.78207559=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCC12CC1CCC2=T -2084.63100922=T 11952=T
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
Properties=species:S:1:pos:R:3 -1893.85934551=T CCC12CC1CCO2=T Molecule=T pbc="F F F" 11953=T
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
Properties=species:S:1:pos:R:3 11954=T CCC12CC1COC2=T Molecule=T pbc="F F F" -1893.64599229=T
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
Properties=species:S:1:pos:R:3 11955=T -1897.29307732=T CCC12CC1OCC2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1705.35989359=T 11956=T Molecule=T pbc="F F F" CCC12CC1OCO2=T
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
Properties=species:S:1:pos:R:3 11957=T Molecule=T CCC12CCC1CO2=T pbc="F F F" -1901.82746075=T
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
Properties=species:S:1:pos:R:3 -1891.34805262=T COC12CC1CCC2=T Molecule=T 11958=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11959=T Molecule=T pbc="F F F" COC12CC1COC2=T -1698.97937731=T
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
Properties=species:S:1:pos:R:3 11960=T -1701.91674913=T Molecule=T pbc="F F F" COC12CC1OCC2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 11961=T -1707.47773804=T OCC12CC1OCC2=T
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
Properties=species:S:1:pos:R:3 -1515.79367556=T OCC12CC1OCO2=T Molecule=T pbc="F F F" 11962=T
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
Properties=species:S:1:pos:R:3 CC1CCCC11CC1=T -2083.33394715=T Molecule=T pbc="F F F" 11963=T
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
Properties=species:S:1:pos:R:3 11964=T CC1CCCC11CO1=T Molecule=T pbc="F F F" -1898.56880408=T
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
Properties=species:S:1:pos:R:3 -1895.48898760=T 11965=T CC1CCOC11CC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCC11CC1=T -1897.94505966=T 11966=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCC11CN1=T Molecule=T 11967=T pbc="F F F" -1774.07092542=T
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
Properties=species:S:1:pos:R:3 11968=T Molecule=T -1711.69083662=T pbc="F F F" CC1COCC11CO1=T
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
Properties=species:S:1:pos:R:3 CC1OCCC11CC1=T -1899.89786913=T Molecule=T 11969=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCC11CN1=T 11970=T Molecule=T -1776.84326226=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCC11CO1=T 11971=T Molecule=T -1711.32813615=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11972=T Molecule=T -1710.37055670=T pbc="F F F" CC1OCOC11CC1=T
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
Properties=species:S:1:pos:R:3 11973=T CC1CC2CC2C1=O Molecule=T pbc="F F F" -1783.66115264=T
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
Properties=species:S:1:pos:R:3 -1662.54806006=T CC1CC2CN2C1=O Molecule=T pbc="F F F" 11974=T
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
Properties=species:S:1:pos:R:3 -1654.83471367=T Molecule=T pbc="F F F" 11975=T CC1CC2NC2C1=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
Properties=species:S:1:pos:R:3 -1591.11238211=T CC1CC2OC2C1=O Molecule=T 11976=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11977=T pbc="F F F" Molecule=T CC1CN2CC2C1=O -1657.51982669=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC2C1=O -1597.56945455=T 11978=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11979=T CC1OC2CN2C1=N Molecule=T pbc="F F F" -1529.03663540=T
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
Properties=species:S:1:pos:R:3 11980=T Molecule=T -1474.80161950=T pbc="F F F" CC1OC2CN2C1=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
Properties=species:S:1:pos:R:3 11981=T Molecule=T CC1OC2NC2C1=O pbc="F F F" -1468.36148982=T
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
Properties=species:S:1:pos:R:3 11982=T CC1OC2OC2C1=O -1404.31473587=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11983=T -1771.34188674=T Molecule=T pbc="F F F" CC1CCOC2CN12=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CC2CC2C1O=T 11984=T -1896.46413732=T
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
Properties=species:S:1:pos:R:3 -1773.51997211=T Molecule=T CC1CC2NC2C1O=T pbc="F F F" 11985=T
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
Properties=species:S:1:pos:R:3 11986=T CC1CC2OC2C1O=T Molecule=T pbc="F F F" -1710.36490911=T
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
Properties=species:S:1:pos:R:3 -1711.87344187=T CC1OC2CC2C1O=T Molecule=T 11987=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC2NC2C1O=T 11988=T Molecule=T pbc="F F F" -1588.02064296=T
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
Properties=species:S:1:pos:R:3 11989=T Molecule=T pbc="F F F" CC1OC2OC2C1O=T -1524.74823569=T
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
Properties=species:S:1:pos:R:3 11990=T CC1C2CC2C1CC=T Molecule=T -2081.10879857=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11991=T pbc="F F F" Molecule=T CC1C2CC2C1CO=T -1896.51057302=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1C2NC2C1CO=T Molecule=T -1771.60544072=T 11992=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 11993=T Molecule=T CC1C2OC2C1CC=T -1894.79558964=T
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
Properties=species:S:1:pos:R:3 -1709.41611479=T CC1C2OC2C1CO=T Molecule=T 11994=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 11995=T CC1N2CC2C1CC=T Molecule=T pbc="F F F" -1955.26051954=T
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
Properties=species:S:1:pos:R:3 -1769.87476960=T 11996=T Molecule=T pbc="F F F" CC1N2CC2C1CO=T
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
Properties=species:S:1:pos:R:3 CC1CC=CC2CC12 pbc="F F F" Molecule=T -1967.17253179=T 11997=T
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
Properties=species:S:1:pos:R:3 11998=T Molecule=T pbc="F F F" -1841.89465887=T CC1CC=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
Properties=species:S:1:pos:R:3 11999=T -1779.88793820=T Molecule=T pbc="F F F" CC1CC=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
Properties=species:S:1:pos:R:3 CC1OC=CC2CC12 pbc="F F F" Molecule=T -1781.97628971=T 12000=T
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
Properties=species:S:1:pos:R:3 CC1OC=CC2NC12 -1656.39783976=T Molecule=T pbc="F F F" 12001=T
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
Properties=species:S:1:pos:R:3 CC1OC=CC2OC12 12002=T -1593.55088391=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCC2CC12=T Molecule=T 12003=T pbc="F F F" -2101.18470901=T
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
Properties=species:S:1:pos:R:3 CC1CCCC2OC12=T -1916.94604638=T 12004=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1973.88437307=T 12005=T Molecule=T pbc="F F F" CC1CCCN2CC12=T
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
Properties=species:S:1:pos:R:3 12006=T CC1CCOC2CC12=T -1908.95847835=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCC2CC12=T 12007=T Molecule=T pbc="F F F" -1916.09702607=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1COCC2NC12=T Molecule=T 12008=T -1790.80158289=T
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
Properties=species:S:1:pos:R:3 CC1COCC2OC12=T -1728.66998783=T Molecule=T pbc="F F F" 12009=T
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
Properties=species:S:1:pos:R:3 CC1OCCC2CC12=T -1917.20897285=T Molecule=T 12010=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12011=T CC1OCCC2NC12=T Molecule=T pbc="F F F" -1794.23154964=T
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
Properties=species:S:1:pos:R:3 -1732.23173158=T Molecule=T CC1OCCC2OC12=T pbc="F F F" 12012=T
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
Properties=species:S:1:pos:R:3 -1789.27485235=T Molecule=T pbc="F F F" 12013=T CC1OCCN2CC12=T
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
Properties=species:S:1:pos:R:3 -1723.44157894=T 12014=T Molecule=T pbc="F F F" CC1OCOC2CC12=T
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
Properties=species:S:1:pos:R:3 12015=T -2080.75551074=T Molecule=T pbc="F F F" CC1CCC1C1CC1=T
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
Properties=species:S:1:pos:R:3 CC1CCC1C1CO1=T 12016=T Molecule=T pbc="F F F" -1894.39335607=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12017=T Molecule=T CC1CCC1N1CC1=T -1953.34222310=T
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
Properties=species:S:1:pos:R:3 CC1CCN1C1CC1=T -1954.45228735=T Molecule=T 12018=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12019=T Molecule=T CC1CNC1C1CN1=T pbc="F F F" -1836.66562247=T
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
Properties=species:S:1:pos:R:3 12020=T -1771.16869413=T Molecule=T CC1CNC1C1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC1C1CC1=T -1898.78341231=T Molecule=T 12021=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1774.93375094=T CC1COC1C1CN1=T Molecule=T pbc="F F F" 12022=T
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
Properties=species:S:1:pos:R:3 -1710.06244955=T CC1COC1C1CO1=T Molecule=T pbc="F F F" 12023=T
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
Properties=species:S:1:pos:R:3 12024=T CC1OCC1C1CC1=T Molecule=T pbc="F F F" -1894.45673452=T
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
Properties=species:S:1:pos:R:3 12025=T CC1OCC1C1CO1=T -1708.24831967=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1766.88092193=T 12026=T Molecule=T pbc="F F F" CC1OCC1N1CC1=T
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
Properties=species:S:1:pos:R:3 -1796.97690357=T CC1CC2CC12C#C=T 12027=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12028=T Molecule=T pbc="F F F" -1715.50797672=T CC1CC2CC12C#N=T
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
Properties=species:S:1:pos:R:3 -1669.61507170=T Molecule=T 12029=T pbc="F F F" CC1CC2CN12C#C=T
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
Properties=species:S:1:pos:R:3 CC1CC2CN12C#N=T -1587.17162265=T 12030=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12031=T CC1CC2NC12C#C=T Molecule=T pbc="F F F" -1671.95630953=T
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
Properties=species:S:1:pos:R:3 12032=T pbc="F F F" Molecule=T CC1CC2NC12C#N=T -1590.24767406=T
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
Properties=species:S:1:pos:R:3 12033=T pbc="F F F" Molecule=T -1610.05877551=T CC1CC2OC12C#C=T
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
Properties=species:S:1:pos:R:3 -1527.68121495=T CC1CC2OC12C#N=T Molecule=T pbc="F F F" 12034=T
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
Properties=species:S:1:pos:R:3 CC1CN2CC12C#N=T Molecule=T pbc="F F F" 12035=T -1587.13271706=T
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
Properties=species:S:1:pos:R:3 CC1NC2CC12C#N=T -1586.89300844=T Molecule=T 12036=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12037=T pbc="F F F" Molecule=T -1605.83124422=T CC1OC2CC12C#C=T
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
Properties=species:S:1:pos:R:3 -1522.64796149=T 12038=T Molecule=T pbc="F F F" CC1OC2CC12C#N=T
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
Properties=species:S:1:pos:R:3 -1593.97570782=T 12039=T Molecule=T NC1CC2CC12C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1467.92474323=T 12040=T NC1CC2NC12C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12041=T Molecule=T pbc="F F F" NC1CC2OC12C#N=T -1404.77470031=T
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
Properties=species:S:1:pos:R:3 12042=T Molecule=T pbc="F F F" -1465.33940422=T NC1CN2CC12C#N=T
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
Properties=species:S:1:pos:R:3 12043=T Molecule=T pbc="F F F" OC1CC2CC12C#C=T -1611.77501391=T
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
Properties=species:S:1:pos:R:3 -1528.85654018=T OC1CC2CC12C#N=T Molecule=T pbc="F F F" 12044=T
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
Properties=species:S:1:pos:R:3 OC1CC2NC12C#C=T -1483.48886059=T Molecule=T pbc="F F F" 12045=T
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
Properties=species:S:1:pos:R:3 12046=T OC1CC2NC12C#N=T Molecule=T pbc="F F F" -1403.74872233=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC1CC2OC12C#C=T Molecule=T 12047=T -1421.36918822=T
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
Properties=species:S:1:pos:R:3 -1337.47870232=T 12048=T Molecule=T pbc="F F F" OC1CC2OC12C#N=T
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
Properties=species:S:1:pos:R:3 -1484.31027049=T 12049=T Molecule=T pbc="F F F" OC1CN2CC12C#C=T
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
Properties=species:S:1:pos:R:3 12050=T Molecule=T pbc="F F F" OC1CN2CC12C#N=T -1400.06398672=T
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
Properties=species:S:1:pos:R:3 12051=T pbc="F F F" Molecule=T -1773.17170435=T CC1CC2CC12C=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
Properties=species:S:1:pos:R:3 CC1CC2CN12C=O 12052=T Molecule=T pbc="F F F" -1647.24498664=T
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
Properties=species:S:1:pos:R:3 12053=T Molecule=T -1647.64847523=T pbc="F F F" CC1CC2NC12C=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
Properties=species:S:1:pos:R:3 -1585.30791952=T CC1CC2OC12C=O Molecule=T 12054=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12055=T CC1CN2CC12C=O Molecule=T pbc="F F F" -1645.00226780=T
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
Properties=species:S:1:pos:R:3 CC1OC2CC12C=O Molecule=T pbc="F F F" -1582.93844377=T 12056=T
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
Properties=species:S:1:pos:R:3 -1592.12204485=T OC1CC2CC12C=O Molecule=T pbc="F F F" 12057=T
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
Properties=species:S:1:pos:R:3 12058=T -1464.66357652=T OC1CC2NC12C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12059=T -1400.66200325=T Molecule=T pbc="F F F" OC1CC2OC12C=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
Properties=species:S:1:pos:R:3 12060=T -1464.41822032=T Molecule=T pbc="F F F" OC1CN2CC12C=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
Properties=species:S:1:pos:R:3 CC1COCC2CC12=T 12061=T -1891.66557241=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1COCC2CN12=T 12062=T -1767.09804020=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1765.95032539=T CC1COCC2NC12=T 12063=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12064=T Molecule=T pbc="F F F" CC1COCC2OC12=T -1703.95866494=T
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
Properties=species:S:1:pos:R:3 -1764.86724404=T Molecule=T 12065=T pbc="F F F" CC1COCN2CC12=T
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
Properties=species:S:1:pos:R:3 -1705.62658511=T CC1COOC2CC12=T Molecule=T pbc="F F F" 12066=T
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
Properties=species:S:1:pos:R:3 -2079.33357428=T CCC1CCC2CC12=T Molecule=T pbc="F F F" 12067=T
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
Properties=species:S:1:pos:R:3 12068=T Molecule=T pbc="F F F" -1954.26340700=T CCC1CCC2NC12=T
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
Properties=species:S:1:pos:R:3 CCC1CCC2OC12=T 12069=T Molecule=T pbc="F F F" -1892.51020015=T
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
Properties=species:S:1:pos:R:3 CCC1CCN2CC12=T Molecule=T pbc="F F F" -1952.57415151=T 12070=T
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
Properties=species:S:1:pos:R:3 CCC1COC2CC12=T pbc="F F F" Molecule=T -1891.91092861=T 12071=T
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
Properties=species:S:1:pos:R:3 CCC1OCC2CC12=T Molecule=T 12072=T pbc="F F F" -1895.07545886=T
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
Properties=species:S:1:pos:R:3 12073=T CCC1OCC2NC12=T -1769.65012121=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC1OCC2OC12=T 12074=T Molecule=T -1707.39867185=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1767.45885815=T 12075=T Molecule=T pbc="F F F" CCC1OCN2CC12=T
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
Properties=species:S:1:pos:R:3 COC1CCC2CC12=T 12076=T Molecule=T -1889.95184405=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12077=T -1761.65125801=T COC1CCC2NC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CCC2OC12=T -1699.59245406=T Molecule=T pbc="F F F" 12078=T
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
Properties=species:S:1:pos:R:3 -1762.60256237=T Molecule=T pbc="F F F" 12079=T COC1CCN2CC12=T
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
Properties=species:S:1:pos:R:3 OCC1OCC2CC12=T pbc="F F F" Molecule=T -1708.21882673=T 12080=T
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
Properties=species:S:1:pos:R:3 -1582.74328832=T OCC1OCC2NC12=T Molecule=T pbc="F F F" 12081=T
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
Properties=species:S:1:pos:R:3 OCC1OCC2OC12=T 12082=T Molecule=T -1520.33558910=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1580.43530850=T OCC1OCN2CC12=T Molecule=T 12083=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1C1CC1O=T 12084=T Molecule=T pbc="F F F" -1891.41519613=T
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
Properties=species:S:1:pos:R:3 CC1CO1C1CC1O=T 12085=T Molecule=T pbc="F F F" -1709.50584865=T
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
Properties=species:S:1:pos:R:3 12086=T CC1CC1C1CCC1=T -2077.65498645=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1C1CCO1=T 12087=T Molecule=T pbc="F F F" -1892.92247387=T
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
Properties=species:S:1:pos:R:3 CC1CC1C1OCC1=T pbc="F F F" Molecule=T -1893.23622861=T 12088=T
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
Properties=species:S:1:pos:R:3 CC1CN1C1CCC1=T Molecule=T pbc="F F F" -1949.75349644=T 12089=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1832.14127920=T Molecule=T 12090=T CC1NC1C1CCN1=T
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
Properties=species:S:1:pos:R:3 12091=T Molecule=T CC1NC1C1CCO1=T pbc="F F F" -1772.20345724=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1NC1C1OCC1=T -1774.27298347=T 12092=T
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
Properties=species:S:1:pos:R:3 CC1OC1C1CCC1=T -1893.97041469=T Molecule=T pbc="F F F" 12093=T
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
Properties=species:S:1:pos:R:3 12094=T CC1OC1C1CCN1=T Molecule=T pbc="F F F" -1770.06553248=T
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
Properties=species:S:1:pos:R:3 12095=T -1708.41272715=T CC1OC1C1CCO1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OC1C1OCC1=T 12096=T Molecule=T pbc="F F F" -1711.27479784=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12097=T Molecule=T CN1CC1C1CCC1=T -1947.77809663=T
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
Properties=species:S:1:pos:R:3 CN1CC1C1CCN1=T Molecule=T 12098=T pbc="F F F" -1824.13488588=T
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
Properties=species:S:1:pos:R:3 CN1CC1C1CCO1=T 12099=T -1765.13079802=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1760.80098268=T CN1CC1C1OCC1=T Molecule=T pbc="F F F" 12100=T
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
Properties=species:S:1:pos:R:3 OC1CC1C1OCC1=T Molecule=T pbc="F F F" 12101=T -1706.01626849=T
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
Properties=species:S:1:pos:R:3 -1889.24464088=T pbc="F F F" Molecule=T 12102=T CC1CC1OC1CC1=T
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
Properties=species:S:1:pos:R:3 -2078.92883068=T 12103=T CC1CC2CC2CC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1894.14799987=T 12104=T Molecule=T pbc="F F F" CC1CC2CC2CO1=T
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
Properties=species:S:1:pos:R:3 -1892.29810195=T CC1CC1CC1OC1=T 12105=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12106=T CC1CC2CO2CO1=T Molecule=T -1706.14867299=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12107=T CC1CN2CC2CC1=T Molecule=T -1951.05683361=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1827.69160955=T Molecule=T pbc="F F F" CC1CN2CC2CN1=T 12108=T
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
Properties=species:S:1:pos:R:3 -1765.24374972=T pbc="F F F" Molecule=T CC1CN2CC2CO1=T 12109=T
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
Properties=species:S:1:pos:R:3 12110=T pbc="F F F" Molecule=T -1893.05111331=T OC1CC2CC2CC1=T
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
Properties=species:S:1:pos:R:3 OC1CC1CC1OC1=T 12111=T Molecule=T pbc="F F F" -1707.58755220=T
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
Properties=species:S:1:pos:R:3 12112=T -1766.48810100=T Molecule=T OC1CN2CC2CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2077.96309360=T 12113=T Molecule=T CC1CC1C1CCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1C1CCO1=T 12114=T Molecule=T -1897.16757543=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1C1OCC1=T Molecule=T 12115=T pbc="F F F" -1894.18188538=T
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
Properties=species:S:1:pos:R:3 CC1CN1C1CCN1=T -1833.19988767=T Molecule=T pbc="F F F" 12116=T
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
Properties=species:S:1:pos:R:3 CC1CN1C1CCO1=T Molecule=T pbc="F F F" -1772.64773395=T 12117=T
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
Properties=species:S:1:pos:R:3 12118=T CC1CN1C1OCC1=T Molecule=T -1772.35154948=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12119=T CC1CO1C1CCO1=T pbc="F F F" -1708.89277190=T Molecule=T
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
Properties=species:S:1:pos:R:3 12120=T CC1CO1C1OCC1=T Molecule=T pbc="F F F" -1710.13775068=T
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 
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H      -0.43076450       1.37341224      -1.71568056 
H      -0.73486648       2.06506337      -0.10866643 
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H       2.02633631      -0.43485135      -0.61022857 
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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
Properties=species:S:1:pos:R:3 12121=T -1709.17013108=T Molecule=T OC1CC1C1OCC1=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1926.98368785=T Molecule=T pbc="F F F" CC12CC1C1CCC21=T 12122=T
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
Properties=species:S:1:pos:R:3 -1804.12988401=T 12123=T Molecule=T pbc="F F F" CC12CC1C1CCN21=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12124=T -1803.48982435=T CC12CC1C1CNC21=T
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
Properties=species:S:1:pos:R:3 12125=T CC12CC1C1COC21=T -1743.68064184=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1738.55702703=T CC12CC1C1OCC21=T Molecule=T pbc="F F F" 12126=T
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 
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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 
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H      -1.44208873      -1.68816993       0.42999294 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC12NC1C1CNC21=T 12127=T -1673.23454632=T
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
Properties=species:S:1:pos:R:3 -1613.37641807=T 12128=T Molecule=T pbc="F F F" CC12NC1C1COC21=T
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
Properties=species:S:1:pos:R:3 12129=T -1614.88432333=T Molecule=T pbc="F F F" CC12NC1C1OCC21=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12130=T Molecule=T -1552.65734683=T CC12OC1C1COC21=T
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 
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H      -0.44957748       1.87045752       1.03115897 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 12131=T Molecule=T CC12OC1C1OCC21=T -1554.62145147=T
C      -0.11269314       1.51467543       0.04697284 
C       0.14078977       0.04586401      -0.00840503 
O      -0.76211397      -0.84440898       0.67978688 
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C       1.34560718      -1.73740472      -0.19621129 
O       2.64488597      -2.19160158      -0.08968013 
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C       0.81081711      -0.73512613      -1.19301073 
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H      -0.90974149       1.79898276      -0.64961091 
H      -0.41477915       1.81028872       1.05509459 
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H       0.81406937      -2.75002692      -2.04561478 
H      -0.65637658      -2.45761642      -0.97897652 
H       1.32685399      -0.25761021      -2.01515845 
16
Properties=species:S:1:pos:R:3 12132=T Molecule=T pbc="F F F" OC12CC1C1OCC21=T -1549.88187245=T
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 
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H      -2.18059639      -0.78367323       0.15512157 
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H       1.29810161      -2.57919403      -0.02817782 
H       1.25229399      -0.17333255       2.00614080 
20
Properties=species:S:1:pos:R:3 12133=T CC12CC1C1CC1C2=T pbc="F F F" -1940.76442330=T Molecule=T
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 
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H       1.19515728      -3.71163340      -1.19791851 
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H       1.44576172      -0.20500680      -1.69512270 
18
Properties=species:S:1:pos:R:3 CC12CC1C1CC1O2=T pbc="F F F" Molecule=T -1751.39273321=T 12134=T
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 
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H       1.16526459      -3.43960690      -1.46588930 
18
Properties=species:S:1:pos:R:3 CC12CC1C1CO1C2=T Molecule=T pbc="F F F" -1755.83863780=T 12135=T
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 
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C       0.67874240      -0.77014301      -1.16076953 
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H       1.42337310      -0.20561009      -1.72946475 
19
Properties=species:S:1:pos:R:3 12136=T CC12CC3CC3C1N2=T Molecule=T pbc="F F F" -1818.66739588=T
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 
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H       1.06759522       1.85905023       0.22733175 
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H      -1.64149622      -1.15573415      -0.95893008 
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H       0.84077205      -1.55151558      -0.92822416 
18
Properties=species:S:1:pos:R:3 CC12CC3CC3C1O2=T Molecule=T 12137=T pbc="F F F" -1754.36524557=T
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 
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H      -0.09522674       1.84301343      -1.04507059 
H      -0.63424198       2.05964368       0.62737175 
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H      -1.62111308      -1.14084889      -0.97031044 
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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
Properties=species:S:1:pos:R:3 CC12CC3CN3C1N2=T 12138=T Molecule=T pbc="F F F" -1694.73804080=T
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 
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H      -0.62230179       2.02714182       0.68220859 
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H      -1.64447090      -1.17150757      -0.92713846 
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H      -1.46936975      -3.54846653       0.42570025 
H       1.25366581      -0.79208853       1.88240947 
H       0.81914031      -1.57989464      -0.90324114 
17
Properties=species:S:1:pos:R:3 12139=T Molecule=T pbc="F F F" -1629.79457582=T CC12CC3CN3C1O2=T
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 
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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
Properties=species:S:1:pos:R:3 CC12CC3CO3C1N2=T Molecule=T pbc="F F F" -1632.82293652=T 12140=T
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 
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H      -1.61862628      -1.22207205      -0.92528217 
H      -0.79389490      -2.61853939       3.10487889 
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H       1.26045430      -0.77396494       1.88824913 
H       0.82000975      -1.59325125      -0.89111409 
16
Properties=species:S:1:pos:R:3 CC12CC3CO3C1O2=T 12141=T Molecule=T -1567.25886467=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CC1C1CC1C2=T 12142=T -1752.74187857=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12143=T -1629.57431999=T OC12CC1C1CN1C2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1567.23376429=T OC12CC1C1CO1C2=T Molecule=T pbc="F F F" 12144=T
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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
Properties=species:S:1:pos:R:3 -1939.48053893=T C1CC11CC2CC2C1=T Molecule=T pbc="F F F" 12145=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1752.72995589=T Molecule=T 12146=T C1CC11CC2CC2O1=T
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
Properties=species:S:1:pos:R:3 12147=T -1753.93979415=T Molecule=T pbc="F F F" C1CC11CC2CO2C1=T
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
Properties=species:S:1:pos:R:3 -1629.83473642=T 12148=T Molecule=T C1NC11CC2CO2C1=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 C1OC11CC2CO2C1=T Molecule=T 12149=T pbc="F F F" -1567.39628924=T
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 
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H      -1.99471155      -3.46988384       0.92292297 
H      -1.54309693      -0.12523741      -1.72830556 
H      -0.16531660      -1.25994501      -1.74411986 
16
Properties=species:S:1:pos:R:3 12150=T CC1CCC1=OC#C=T Molecule=T -1642.94089919=T pbc="F F F"
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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 
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H      -0.65909348       2.04431695      -0.72021226 
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H       1.03888043      -2.52053700      -0.14110870 
H       2.59707386      -1.70140853      -0.40937984 
H      -1.52161711      -2.16621416      -3.70790667 
15
Properties=species:S:1:pos:R:3 -1560.25209393=T Molecule=T 12151=T pbc="F F F" CC1CCC1=OC#N=T
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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 
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C      -0.10617815      -1.17337538      -2.23952056 
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H       1.05311958       2.09336019      -0.15688793 
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H       1.04254425      -2.52249745      -0.19895569 
H       2.59316473      -1.67801778      -0.42301974 
15
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1535.87460608=T 12152=T CC1CNC1=OC#C=T
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C      -0.00344289       0.05757386       0.02045272 
C       0.73224691      -0.66896269      -1.16962909 
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H      -1.19499416      -3.20653565      -3.08550867 
15
Properties=species:S:1:pos:R:3 CC1COC1=NC#C=T -1521.26932319=T Molecule=T pbc="F F F" 12153=T
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C       0.04302318      -0.07703918       0.08906352 
C       0.91385118      -0.79842058      -0.98557549 
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C       1.14192849      -0.52303976       1.03290743 
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C       0.33875745      -1.91715481      -1.69919568 
C      -0.15830783      -2.83281342      -2.29775456 
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H      -0.59092365      -3.64591383      -2.82720622 
14
Properties=species:S:1:pos:R:3 12154=T CC1COC1=NC#N=T Molecule=T pbc="F F F" -1436.14891874=T
C      -0.17730854       1.44458461      -0.02660148 
C       0.03426843      -0.05910440       0.06905001 
C       0.91439747      -0.75207026      -1.01564237 
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C       0.31867601      -1.85385526      -1.76217871 
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H       2.20186798      -0.90345962       2.51716608 
14
Properties=species:S:1:pos:R:3 12155=T -1471.95711908=T Molecule=T pbc="F F F" CC1COC1=OC#C=T
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
Properties=species:S:1:pos:R:3 12156=T -1386.26944607=T Molecule=T pbc="F F F" CC1COC1=OC#N=T
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
Properties=species:S:1:pos:R:3 12157=T Molecule=T pbc="F F F" -1534.42254917=T CN1CCC1=OC#C=T
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
Properties=species:S:1:pos:R:3 12158=T CN1CCC1=OC#N=T Molecule=T pbc="F F F" -1450.36577327=T
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
Properties=species:S:1:pos:R:3 NC1CNC1=NC#N=T -1377.19879669=T Molecule=T 12159=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1397.93610211=T pbc="F F F" Molecule=T 12160=T NC1COC1=NC#C=T
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
Properties=species:S:1:pos:R:3 12161=T NC1COC1=NC#N=T Molecule=T pbc="F F F" -1312.85962332=T
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
Properties=species:S:1:pos:R:3 NC1COC1=OC#C=T -1348.12753801=T Molecule=T pbc="F F F" 12162=T
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
Properties=species:S:1:pos:R:3 NC1COC1=OC#N=T pbc="F F F" Molecule=T -1262.53022636=T 12163=T
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
Properties=species:S:1:pos:R:3 12164=T -1453.92939954=T Molecule=T pbc="F F F" OC1CCC1=OC#C=T
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
Properties=species:S:1:pos:R:3 12165=T OC1CCC1=OC#N=T Molecule=T pbc="F F F" -1370.67771829=T
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
Properties=species:S:1:pos:R:3 -1395.35139061=T 12166=T Molecule=T pbc="F F F" OC1CNC1=NC#C=T
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
Properties=species:S:1:pos:R:3 12167=T OC1CNC1=NC#N=T Molecule=T pbc="F F F" -1311.35924818=T
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
Properties=species:S:1:pos:R:3 -1346.08060212=T Molecule=T 12168=T pbc="F F F" OC1CNC1=OC#C=T
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
Properties=species:S:1:pos:R:3 12169=T Molecule=T OC1COC1=NC#C=T pbc="F F F" -1331.66608211=T
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
Properties=species:S:1:pos:R:3 OC1COC1=NC#N=T pbc="F F F" Molecule=T -1245.82215924=T 12170=T
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
Properties=species:S:1:pos:R:3 -1280.93821664=T OC1COC1=OC#C=T Molecule=T pbc="F F F" 12171=T
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
Properties=species:S:1:pos:R:3 12172=T -1194.70398288=T Molecule=T pbc="F F F" OC1COC1=OC#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1618.09466177=T Molecule=T 12173=T CC1CCC1=OC=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
Properties=species:S:1:pos:R:3 -1511.36722377=T 12174=T Molecule=T CC1CNC1=OC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC1=NC=O 12175=T Molecule=T pbc="F F F" -1494.92710319=T
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
Properties=species:S:1:pos:R:3 12176=T -1446.90003847=T CC1COC1=OC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12177=T Molecule=T pbc="F F F" -1507.96047486=T CC1NCC1=OC=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
Properties=species:S:1:pos:R:3 -1509.60831473=T CN1CCC1=OC=O Molecule=T pbc="F F F" 12178=T
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
Properties=species:S:1:pos:R:3 -1430.27417509=T OC1CCC1=OC=O Molecule=T pbc="F F F" 12179=T
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
Properties=species:S:1:pos:R:3 -1370.31564533=T Molecule=T OC1CNC1=NC=O pbc="F F F" 12180=T
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
Properties=species:S:1:pos:R:3 OC1CNC1=OC=O pbc="F F F" Molecule=T -1321.66420868=T 12181=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12182=T -1305.64075439=T OC1COC1=NC=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
Properties=species:S:1:pos:R:3 12183=T -1641.86409295=T Molecule=T pbc="F F F" CC1CCC#CC1=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
Properties=species:S:1:pos:R:3 -1558.73916860=T CC1CCC#NC1=O 12184=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1NCC#CC1=O 12185=T -1514.85492140=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12186=T Molecule=T pbc="F F F" -1431.01338124=T CC1NCC#NC1=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
Properties=species:S:1:pos:R:3 12187=T -1450.86464330=T Molecule=T pbc="F F F" CC1OCC#CC1=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
Properties=species:S:1:pos:R:3 -1365.66078009=T Molecule=T CC1OCC#NC1=O pbc="F F F" 12188=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1533.67330287=T 12189=T CN1CCC#CC1=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
Properties=species:S:1:pos:R:3 12190=T CN1CCC#NC1=O Molecule=T -1450.26160670=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CCC#CC1=O 12191=T Molecule=T pbc="F F F" -1452.87581114=T
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
Properties=species:S:1:pos:R:3 CC1CCN1CC#N=T 12192=T Molecule=T -1734.95449516=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCC1C#C=T -1755.69744817=T Molecule=T pbc="F F F" 12193=T
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
Properties=species:S:1:pos:R:3 12194=T -1674.10176441=T Molecule=T pbc="F F F" CC1COCC1C#N=T
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
Properties=species:S:1:pos:R:3 CC1CCC#CC1C=T Molecule=T 12195=T pbc="F F F" -1941.98681175=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1757.68665319=T Molecule=T CC1CCC#CC1O=T 12196=T
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
Properties=species:S:1:pos:R:3 CC1CCC#NC1C=T Molecule=T pbc="F F F" -1860.60322618=T 12197=T
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
Properties=species:S:1:pos:R:3 12198=T -1675.44714471=T Molecule=T CC1CCC#NC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCC#NN1C=T 12199=T Molecule=T pbc="F F F" -1734.26172471=T
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
Properties=species:S:1:pos:R:3 12200=T CC1NCC#NC1C=T Molecule=T -1735.33727594=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1614.26748152=T Molecule=T 12201=T pbc="F F F" CC1NCC#NC1N=T
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
Properties=species:S:1:pos:R:3 -1549.00837927=T pbc="F F F" Molecule=T CC1NCC#NC1O=T 12202=T
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
Properties=species:S:1:pos:R:3 -1754.16507005=T Molecule=T pbc="F F F" CC1OCC#CC1C=T 12203=T
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
Properties=species:S:1:pos:R:3 12204=T -1569.52229132=T CC1OCC#CC1O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1671.03324310=T 12205=T Molecule=T CC1OCC#NC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC#NC1N=T -1550.33054172=T 12206=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1484.18100353=T 12207=T Molecule=T pbc="F F F" CC1OCC#NC1O=T
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
Properties=species:S:1:pos:R:3 12208=T -1552.33982704=T Molecule=T pbc="F F F" NC1COCC1C#N=T
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
Properties=species:S:1:pos:R:3 -1571.83968379=T OC1CCC#CC1O=T Molecule=T 12209=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1489.32469865=T 12210=T Molecule=T pbc="F F F" OC1CCC#NC1O=T
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
Properties=species:S:1:pos:R:3 CC1CNC=NC1=O 12211=T Molecule=T pbc="F F F" -1572.84369894=T
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
Properties=species:S:1:pos:R:3 12212=T Molecule=T pbc="F F F" -1573.75233265=T CC1CNC=OC1=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
Properties=species:S:1:pos:R:3 12213=T CC1CNC=OC1=O Molecule=T pbc="F F F" -1520.08333029=T
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
Properties=species:S:1:pos:R:3 -1426.89817415=T Molecule=T pbc="F F F" CC1OCC=OC1=O 12214=T
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
Properties=species:S:1:pos:R:3 -1510.10404721=T Molecule=T pbc="F F F" 12215=T CN1CCC=OC1=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
Properties=species:S:1:pos:R:3 pbc="F F F" NC1CNC=OC1=O Molecule=T 12216=T -1396.34097304=T
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
Properties=species:S:1:pos:R:3 12217=T Molecule=T pbc="F F F" OC1CNC=NC1=O -1382.96247116=T
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
Properties=species:S:1:pos:R:3 -1384.68812220=T 12218=T Molecule=T OC1CNC=OC1=N pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12219=T Molecule=T OC1CNC=OC1=O -1329.80802657=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1COCC1C=O Molecule=T -1729.63007732=T 12220=T
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
Properties=species:S:1:pos:R:3 CC1COCN1C=O Molecule=T -1624.04219652=T pbc="F F F" 12221=T
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
Properties=species:S:1:pos:R:3 CC1CCC=OC1C=T 12222=T -1914.60041599=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCC=OC1O=T Molecule=T 12223=T pbc="F F F" -1733.53757878=T
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
Properties=species:S:1:pos:R:3 CC1CCC=ON1C=T 12224=T -1792.46762053=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CNC=OC1C=T 12225=T Molecule=T pbc="F F F" -1810.94212680=T
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
Properties=species:S:1:pos:R:3 12226=T -1607.58701571=T Molecule=T pbc="F F F" CC1NCC=OC1O=T
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
Properties=species:S:1:pos:R:3 12227=T CC1OCC=OC1C=T Molecule=T pbc="F F F" -1728.45161454=T
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
Properties=species:S:1:pos:R:3 -1545.13790086=T CC1OCC=OC1O=T Molecule=T pbc="F F F" 12228=T
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
Properties=species:S:1:pos:R:3 OC1CCC=OC1O=T -1550.61668604=T Molecule=T pbc="F F F" 12229=T
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
Properties=species:S:1:pos:R:3 -1677.40058168=T Molecule=T 12230=T pbc="F F F" CN=C1NCCC1O
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
Properties=species:S:1:pos:R:3 12231=T Molecule=T -1803.42079831=T pbc="F F F" CN=C1OCCC1C
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
Properties=species:S:1:pos:R:3 -1680.79603542=T Molecule=T CN=C1OCCC1N pbc="F F F" 12232=T
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
Properties=species:S:1:pos:R:3 -1615.65615997=T pbc="F F F" Molecule=T CN=C1OCCC1O 12233=T
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
Properties=species:S:1:pos:R:3 12234=T CC1CCOCC1=O Molecule=T pbc="F F F" -1735.38057409=T
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
Properties=species:S:1:pos:R:3 12235=T -1631.04582970=T Molecule=T pbc="F F F" CC1CCONC1=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
Properties=species:S:1:pos:R:3 pbc="F F F" 12236=T Molecule=T CC1CCOOC1=N -1618.35382318=T
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
Properties=species:S:1:pos:R:3 -1569.36729648=T 12237=T Molecule=T pbc="F F F" CC1CCOOC1=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
Properties=species:S:1:pos:R:3 CCC1CC=OC1C=T -1924.41340907=T Molecule=T 12238=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12239=T Molecule=T pbc="F F F" CCC1CC=OC1O=T -1737.24427722=T
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
Properties=species:S:1:pos:R:3 12240=T CCC1CC=ON1C=T Molecule=T -1819.10728001=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12241=T CCC1NC=OC1C=T Molecule=T pbc="F F F" -1820.21483423=T
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
Properties=species:S:1:pos:R:3 12242=T Molecule=T CCC1NC=OC1O=T pbc="F F F" -1632.05235489=T
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
Properties=species:S:1:pos:R:3 -1807.31637709=T 12243=T Molecule=T pbc="F F F" CCC1OC=NC1C=T
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
Properties=species:S:1:pos:R:3 12244=T CCC1OC=NC1N=T -1684.62196065=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1619.27061451=T CCC1OC=NC1O=T Molecule=T 12245=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OC=OC1C=T Molecule=T pbc="F F F" 12246=T -1758.41079912=T
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
Properties=species:S:1:pos:R:3 CCC1OC=OC1N=T -1635.24951563=T Molecule=T pbc="F F F" 12247=T
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
Properties=species:S:1:pos:R:3 12248=T CCC1OC=OC1O=T -1568.96255287=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12249=T -1798.13716858=T Molecule=T CCN1CC=OC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1630.17923912=T Molecule=T CN1CCOCC1=O pbc="F F F" 12250=T
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
Properties=species:S:1:pos:R:3 COC1CC=OC1C=T pbc="F F F" Molecule=T -1732.37229370=T 12251=T
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
Properties=species:S:1:pos:R:3 COC1CC=OC1O=T -1544.47713339=T Molecule=T 12252=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12253=T NC1CCOOC1=N Molecule=T -1495.52009964=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1446.05290069=T 12254=T Molecule=T NC1CCOOC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1CC=OC1O=T 12255=T Molecule=T -1548.17818424=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12256=T -1491.10933558=T pbc="F F F" OCC1NC=NC1O=T Molecule=T
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
Properties=species:S:1:pos:R:3 12257=T OCC1NC=OC1O=T Molecule=T pbc="F F F" -1443.12431400=T
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
Properties=species:S:1:pos:R:3 OCC1OC=NC1O=T Molecule=T pbc="F F F" -1429.99995345=T 12258=T
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
Properties=species:S:1:pos:R:3 OCC1OC=OC1O=T -1379.64796615=T Molecule=T pbc="F F F" 12259=T
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
Properties=species:S:1:pos:R:3 -1739.05087698=T Molecule=T CC1CCCOC1=O pbc="F F F" 12260=T
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
Properties=species:S:1:pos:R:3 -1615.24137621=T 12261=T Molecule=T pbc="F F F" CC1NCCOC1=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
Properties=species:S:1:pos:R:3 12262=T -1549.53109466=T Molecule=T pbc="F F F" CC1OCCOC1=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
Properties=species:S:1:pos:R:3 12263=T Molecule=T pbc="F F F" CCC1CCCC1=O -1926.23883411=T
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
Properties=species:S:1:pos:R:3 -1737.84543129=T CCC1CCOC1=O Molecule=T pbc="F F F" 12264=T
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
Properties=species:S:1:pos:R:3 -1818.54879659=T Molecule=T CCC1CNCC1=O pbc="F F F" 12265=T
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
Properties=species:S:1:pos:R:3 12266=T CCC1NCCC1=O Molecule=T pbc="F F F" -1801.70204987=T
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
Properties=species:S:1:pos:R:3 -1738.60346273=T CCC1OCCC1=O Molecule=T 12267=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1819.69149133=T 12268=T Molecule=T pbc="F F F" CCN1CCCC1=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
Properties=species:S:1:pos:R:3 -1630.25328524=T 12269=T Molecule=T pbc="F F F" CCN1CCOC1=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
Properties=species:S:1:pos:R:3 -1631.18450929=T 12270=T Molecule=T CN1CCCOC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 12271=T -1731.18630080=T COC1CCCC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1542.25449485=T 12272=T Molecule=T pbc="F F F" COC1CCOC1=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
Properties=species:S:1:pos:R:3 COC1CNCC1=O 12273=T Molecule=T pbc="F F F" -1623.09967729=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12274=T OCC1CCOC1=O -1550.32677666=T
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
Properties=species:S:1:pos:R:3 -1848.06370446=T 12275=T Molecule=T pbc="F F F" CC1COCC1CO=T
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
Properties=species:S:1:pos:R:3 CC1CCCOC1C=T -2032.71777836=T Molecule=T pbc="F F F" 12276=T
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
Properties=species:S:1:pos:R:3 CC1CCCOC1O=T pbc="F F F" Molecule=T -1847.81458320=T 12277=T
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
Properties=species:S:1:pos:R:3 12278=T Molecule=T CC1OCCOC1C=T pbc="F F F" -1851.28408306=T
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
Properties=species:S:1:pos:R:3 12279=T CC1OCCOC1O=T Molecule=T -1665.34235973=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12280=T -2223.17066726=T Molecule=T pbc="F F F" CCC1CCCC1C=T
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
Properties=species:S:1:pos:R:3 -2037.37327111=T CCC1CCCC1O=T Molecule=T 12281=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCOC1C=T Molecule=T pbc="F F F" 12282=T -2037.31993281=T
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
Properties=species:S:1:pos:R:3 CCC1CCOC1O=T -1853.78408078=T Molecule=T pbc="F F F" 12283=T
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
Properties=species:S:1:pos:R:3 12284=T CCC1OCCC1C=T -2039.54821893=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12285=T CCC1OCCC1O=T Molecule=T pbc="F F F" -1853.99555147=T
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
Properties=species:S:1:pos:R:3 COC1CCCC1C=T 12286=T Molecule=T -2032.35131283=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CCCC1O=T -1848.39565697=T 12287=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1847.23288192=T COC1CCOC1C=T 12288=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COC1CCOC1O=T -1663.85578980=T Molecule=T 12289=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1CCOC1O=T 12290=T Molecule=T -1664.43749107=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1448.00508265=T 12291=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12292=T -1499.20295271=T pbc="F F F" O=C1CC=CCC1=O Molecule=T
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
Properties=species:S:1:pos:R:3 12293=T -1452.93667956=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1504.03540313=T Molecule=T pbc="F F F" O=C1CCC=CC1=O 12294=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1397.88841139=T O=C1NCC=CC1=O 12295=T
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
Properties=species:S:1:pos:R:3 -1575.84507673=T Molecule=T 12296=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1475.21577575=T 12297=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12298=T Molecule=T pbc="F F F" -1404.76779770=T 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
Properties=species:S:1:pos:R:3 -1508.64383267=T 12299=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N=C1OCCNC1=O Molecule=T -1401.57000945=T pbc="F F F" 12300=T
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
Properties=species:S:1:pos:R:3 12301=T N=C1OCCOC1=N Molecule=T pbc="F F F" -1383.47389138=T
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
Properties=species:S:1:pos:R:3 -1334.08889617=T N=C1OCCOC1=O Molecule=T pbc="F F F" 12302=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1318.80339302=T 12303=T 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
Properties=species:S:1:pos:R:3 12304=T Molecule=T pbc="F F F" O=C1CCCCC1=O -1633.23960280=T
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
Properties=species:S:1:pos:R:3 12305=T -1526.95142143=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12306=T Molecule=T pbc="F F F" O=C1CCCOC1=O -1456.07108936=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12307=T Molecule=T -1504.91015133=T 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
Properties=species:S:1:pos:R:3 O=C1CCOCC1=O pbc="F F F" Molecule=T 12308=T -1438.57675287=T
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
Properties=species:S:1:pos:R:3 12309=T -1265.51654393=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1419.17729764=T pbc="F F F" Molecule=T O=C1NCCNC1=O 12310=T
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
Properties=species:S:1:pos:R:3 -1349.33047366=T Molecule=T pbc="F F F" O=C1NCCOC1=O 12311=T
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
Properties=species:S:1:pos:R:3 12312=T pbc="F F F" Molecule=T -1279.07388600=T 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
Properties=species:S:1:pos:R:3 CC1=CCCCCC1 Molecule=T 12313=T pbc="F F F" -2115.16624749=T
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
Properties=species:S:1:pos:R:3 -1923.81539254=T 12314=T CC1=CCCOCC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCCCC1=O -1817.41488698=T 12315=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12316=T CC1=CCCNC1=O Molecule=T -1707.95464524=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12317=T CC1=CCCOC1=N -1691.45177371=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCCOC1=O -1639.63329678=T Molecule=T pbc="F F F" 12318=T
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
Properties=species:S:1:pos:R:3 CC1=CCNCC1=O Molecule=T -1688.56334763=T pbc="F F F" 12319=T
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
Properties=species:S:1:pos:R:3 -1622.66481323=T 12320=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1=CNCCC1=O 12321=T Molecule=T pbc="F F F" -1699.85412550=T
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 
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H      -1.07153915      -2.43426427       1.33492580 
H       0.50758247      -2.61361368       2.10883639 
16
Properties=species:S:1:pos:R:3 12322=T Molecule=T pbc="F F F" -1585.43593145=T NC1=NCCCC1=O
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C      -0.06041005      -0.03256229       0.02685521 
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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 
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H       1.23546019      -2.43845672       1.24954785 
H       2.22931437      -2.61092733      -0.20026500 
15
Properties=species:S:1:pos:R:3 12323=T -1478.72229866=T Molecule=T pbc="F F F" NC1=NCCNC1=O
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C      -0.06686590      -0.03885894      -0.03713560 
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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 
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H      -0.80000928       1.83845778       0.21431759 
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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
Properties=species:S:1:pos:R:3 NC1=NCCOC1=N -1462.11337804=T Molecule=T pbc="F F F" 12324=T
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
Properties=species:S:1:pos:R:3 NC1=NCCOC1=O Molecule=T pbc="F F F" 12325=T -1409.31598633=T
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
Properties=species:S:1:pos:R:3 CC1C=CCCC1=O Molecule=T 12326=T pbc="F F F" -1809.50638514=T
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
Properties=species:S:1:pos:R:3 -1703.06258142=T 12327=T CC1C=CCNC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C=CCOC1=N 12328=T Molecule=T pbc="F F F" -1682.72813708=T
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 
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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
Properties=species:S:1:pos:R:3 -1632.46149106=T 12329=T Molecule=T CC1C=CCOC1=O pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 12330=T -1507.58773424=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1703.87018611=T CN1C=CCCC1=O Molecule=T 12331=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1590.49365777=T CN1C=CCNC1=O Molecule=T pbc="F F F" 12332=T
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
Properties=species:S:1:pos:R:3 -1520.71209478=T Molecule=T CN1C=CCOC1=O pbc="F F F" 12333=T
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
Properties=species:S:1:pos:R:3 12334=T -1510.28665246=T Molecule=T pbc="F F F" 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 
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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
Properties=species:S:1:pos:R:3 12335=T -1619.66155291=T Molecule=T pbc="F F F" OC1C=CCCC1=O
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 12336=T Molecule=T OC1C=CCNC1=O -1517.29091316=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 12337=T Molecule=T -1498.42421346=T OC1C=CCOC1=N
O       0.44977069       0.87686387       0.70222907 
C      -0.05944967      -0.21238055      -0.01445013 
C      -1.53155272      -0.06589144      -0.30733878 
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C      -1.19217615      -1.70694443      -2.08478264 
O       0.15049531      -1.20557208      -2.25876785 
C       0.69427530      -0.40284269      -1.32417560 
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H       0.08156958      -1.14614773       0.56662574 
H      -2.09207514       0.62701275       0.30997774 
H      -3.12562227      -0.76260446      -1.52319650 
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H      -1.57456795      -1.84216700      -3.09993629 
H       2.21047864       0.02099127      -2.39181945 
14
Properties=species:S:1:pos:R:3 12338=T Molecule=T pbc="F F F" OC1C=CCOC1=O -1446.76637895=T
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 
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H      -3.14436258      -0.88945895      -1.41989776 
H      -1.03986127      -2.68224013      -1.70942529 
H      -1.58993083      -1.76500945      -3.11485891 
18
Properties=species:S:1:pos:R:3 -1810.88188589=T Molecule=T 12339=T pbc="F F F" CC1CC=CCC1=O
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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 
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H       0.05737963      -2.38693727       1.85311662 
H       1.79067438      -2.22037628       2.01830344 
17
Properties=species:S:1:pos:R:3 12340=T -1707.64842062=T Molecule=T pbc="F F F" 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 
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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
Properties=species:S:1:pos:R:3 12341=T -1522.67243436=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1OC=NCC1=O -1509.19227595=T 12342=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1700.44272939=T 12343=T CN1CC=CCC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC=CNC1=O Molecule=T 12344=T pbc="F F F" -1591.28682974=T
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
Properties=species:S:1:pos:R:3 12345=T pbc="F F F" Molecule=T -1401.02846878=T 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
Properties=species:S:1:pos:R:3 OC1CC=CCC1=O Molecule=T pbc="F F F" -1626.82645603=T 12346=T
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
Properties=species:S:1:pos:R:3 OC1CC=CNC1=O -1522.90712291=T Molecule=T pbc="F F F" 12347=T
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
Properties=species:S:1:pos:R:3 12348=T Molecule=T OC1CN=CNC1=N pbc="F F F" -1458.22909443=T
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
Properties=species:S:1:pos:R:3 12349=T -1407.45040068=T Molecule=T OC1CN=CNC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1336.89762855=T 12350=T Molecule=T OC1CN=COC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2110.11667880=T 12351=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12352=T CC1CC=CCC1O -1926.33358804=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12353=T Molecule=T pbc="F F F" -1814.19890095=T 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
Properties=species:S:1:pos:R:3 CC1OC=NCC1O pbc="F F F" Molecule=T -1629.17898903=T 12354=T
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
Properties=species:S:1:pos:R:3 OC1CC=CCC1O -1741.71590969=T Molecule=T pbc="F F F" 12355=T
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
Properties=species:S:1:pos:R:3 12356=T -1812.80896747=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1CNC=CC1=O Molecule=T 12357=T pbc="F F F" -1698.32990500=T
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
Properties=species:S:1:pos:R:3 -1685.73390743=T 12358=T CC1NCC=CC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC=CC1=O 12359=T Molecule=T pbc="F F F" -1620.57583421=T
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
Properties=species:S:1:pos:R:3 -1701.22648871=T CN1CCC=CC1=O Molecule=T pbc="F F F" 12360=T
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
Properties=species:S:1:pos:R:3 -1626.04897180=T OC1CCC=CC1=O Molecule=T pbc="F F F" 12361=T
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
Properties=species:S:1:pos:R:3 -1514.76707007=T Molecule=T 12362=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1924.77297199=T 12363=T CC1C=CCCC1O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2110.09157842=T Molecule=T pbc="F F F" CC1CCC=CC1C 12364=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12365=T Molecule=T CC1CCC=CC1O -1925.60128449=T
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
Properties=species:S:1:pos:R:3 -1812.51843059=T 12366=T CC1COC=NC1C Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12367=T -1627.13770073=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1OCC=CC1C Molecule=T pbc="F F F" -1921.44905433=T 12368=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OCC=CC1O Molecule=T -1736.57284208=T 12369=T
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
Properties=species:S:1:pos:R:3 12370=T -1741.84894170=T OC1CCC=CC1O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1928.46586522=T CC1=CCCCC1O Molecule=T pbc="F F F" 12371=T
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
Properties=species:S:1:pos:R:3 -1737.26184748=T 12372=T CC1=CCOCC1O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=C1C 12373=T Molecule=T -2113.37659049=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCC=C1C 12374=T -1921.68123284=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OCCC=C1C -1924.44227450=T Molecule=T 12375=T pbc="F F F"
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 
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C       0.76588135      -0.49490628       1.26896910 
C       0.36782327       0.09983701       2.59337647 
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H       2.19757123      -1.80774770       2.05724501 
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H       0.63716245       1.16005106       2.66676616 
H      -0.71806196       0.04200668       2.74495410 
20
Properties=species:S:1:pos:R:3 -1944.22200047=T pbc="F F F" Molecule=T CC1CCCCC1=O 12376=T
C      -0.09295562       1.54980540       0.01339904 
C       0.06129128       0.03035640       0.02249717 
C       0.75345266      -0.51224760      -1.25118926 
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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 
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H       2.73285678      -2.08371169      -0.03645877 
H       0.06772992      -2.46321213       1.42893816 
H       1.64054194      -2.19784818       2.20024696 
19
Properties=species:S:1:pos:R:3 CC1CCCNC1=O Molecule=T pbc="F F F" -1836.20503052=T 12377=T
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 
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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 
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H       1.68311073       0.03143385      -1.44931383 
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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
Properties=species:S:1:pos:R:3 12378=T CC1CCCOC1=N Molecule=T pbc="F F F" -1817.32515312=T
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
Properties=species:S:1:pos:R:3 12379=T CC1CCCOC1=O Molecule=T pbc="F F F" -1766.35946156=T
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 
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H       1.29042836      -2.51900253      -2.02751293 
H       1.80023399      -3.40188177       0.29972348 
H       2.79015903      -2.01241486      -0.17373235 
19
Properties=species:S:1:pos:R:3 12380=T Molecule=T CC1CCNCC1=O pbc="F F F" -1815.79779507=T
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 
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H       1.73363344      -0.06677275      -1.39772779 
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H       2.00507938      -3.33646486       0.03068760 
H       0.15474897      -2.50611118       1.43626376 
H       1.77316025      -2.18687923       2.10818319 
18
Properties=species:S:1:pos:R:3 12381=T CC1CCOCC1=O Molecule=T pbc="F F F" -1749.90553577=T
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
Properties=species:S:1:pos:R:3 CC1COCCC1=O -1752.58249117=T Molecule=T pbc="F F F" 12382=T
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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 
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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
Properties=species:S:1:pos:R:3 CC1COCOC1=N pbc="F F F" Molecule=T -1629.50717648=T 12383=T
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
Properties=species:S:1:pos:R:3 12384=T -1577.37619983=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12385=T Molecule=T -1817.37409886=T pbc="F F F" 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 
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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
Properties=species:S:1:pos:R:3 CC1NCCNC1=O -1710.10700272=T 12386=T Molecule=T pbc="F F F"
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 
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H      -0.69282773       1.86267138      -0.85453426 
H      -0.49895937       1.88690512       0.91469955 
H      -0.96494390      -0.41154322       0.08839730 
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H       0.00624836      -2.47405393      -0.95558490 
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H       2.03219135      -3.29311245       0.09072852 
H       2.94678316      -1.85199557      -0.39823597 
H       2.02767882      -1.81585759       2.01927532 
18
Properties=species:S:1:pos:R:3 CC1NCCOC1=N 12387=T Molecule=T pbc="F F F" -1690.98114161=T
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
Properties=species:S:1:pos:R:3 CC1NCCOC1=O Molecule=T 12388=T pbc="F F F" -1640.18864266=T
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 
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H       1.82563710      -3.34952873       0.20071248 
H       2.77556450      -1.93040988      -0.30847301 
18
Properties=species:S:1:pos:R:3 12389=T CC1OCCCC1=O Molecule=T pbc="F F F" -1752.39612085=T
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 
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H      -0.48454895       1.93472254       0.82964524 
H      -0.91688140      -0.41210068       0.07709792 
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H       1.26107961      -2.09168517      -2.20509504 
H       1.82717020      -3.48047077      -0.15453913 
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H       0.29552316      -2.49495580       1.48630051 
H       1.91955089      -2.13345880       2.08079390 
17
Properties=species:S:1:pos:R:3 -1645.41705156=T Molecule=T pbc="F F F" 12390=T CC1OCCNC1=O
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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 
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H      -0.59705082       1.85000641      -0.91110291 
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H       1.30545358      -2.11671558      -2.15847968 
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H       2.98160914      -1.72434905      -0.44756184 
H       2.07593137      -1.79756802       1.99863039 
17
Properties=species:S:1:pos:R:3 -1626.20396664=T Molecule=T pbc="F F F" CC1OCCOC1=N 12391=T
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 
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H      -0.15892320      -2.35144392      -0.94991202 
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H       1.84893336      -3.33174951       0.13098880 
H       2.79041065      -1.86863696      -0.25573784 
H       1.23709000      -0.29527237       3.10262084 
16
Properties=species:S:1:pos:R:3 12392=T -1575.31859629=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12393=T CC1OCOCC1=O -1562.22059114=T
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
Properties=species:S:1:pos:R:3 CN1CCCCC1=O 12394=T Molecule=T -1832.86479761=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CCCNC1=O -1719.67024703=T 12395=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12396=T -1651.43863242=T Molecule=T CN1CCCOC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 12397=T CN1CCNCC1=O -1705.22246901=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1639.95207159=T Molecule=T CN1CCOCC1=O 12398=T
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
Properties=species:S:1:pos:R:3 -1644.09049654=T Molecule=T pbc="F F F" NC1CCCOC1=O 12399=T
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
Properties=species:S:1:pos:R:3 12400=T NC1COCOC1=O Molecule=T -1455.31368543=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1760.48848297=T OC1CCCCC1=O 12401=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12402=T OC1CCCNC1=O Molecule=T pbc="F F F" -1651.96511287=T
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
Properties=species:S:1:pos:R:3 12403=T pbc="F F F" Molecule=T OC1CCCOC1=N -1633.44668093=T
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
Properties=species:S:1:pos:R:3 -1581.16447450=T pbc="F F F" Molecule=T OC1CCCOC1=O 12404=T
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
Properties=species:S:1:pos:R:3 OC1CCNCC1=O -1631.45622089=T Molecule=T pbc="F F F" 12405=T
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
Properties=species:S:1:pos:R:3 12406=T pbc="F F F" Molecule=T OC1CCOCC1=O -1565.10776221=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1567.87445145=T Molecule=T 12407=T 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
Properties=species:S:1:pos:R:3 12408=T Molecule=T OC1COCOC1=N pbc="F F F" -1444.30465931=T
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
Properties=species:S:1:pos:R:3 -1390.89481836=T OC1COCOC1=O 12409=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12410=T CC1CCCCC1C=T Molecule=T pbc="F F F" -2242.62910839=T
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
Properties=species:S:1:pos:R:3 12411=T CC1CCCCC1O=T Molecule=T pbc="F F F" -2058.64270456=T
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
Properties=species:S:1:pos:R:3 CC1CCCOC1C=T -2054.93788866=T 12412=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOCC1C=T 12413=T -2052.44542105=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOCC1O=T Molecule=T 12414=T pbc="F F F" -1869.15931779=T
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
Properties=species:S:1:pos:R:3 12415=T -1867.82084009=T Molecule=T CC1COCCC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCOC1C=T -1868.43517186=T Molecule=T pbc="F F F" 12416=T
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
Properties=species:S:1:pos:R:3 CC1OCCCC1O=T -1871.43466713=T Molecule=T pbc="F F F" 12417=T
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
Properties=species:S:1:pos:R:3 -1864.47621462=T 12418=T Molecule=T pbc="F F F" CC1OCCOC1C=T
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
Properties=species:S:1:pos:R:3 12419=T -1684.59686028=T Molecule=T CC1OCOCC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12420=T OC1CCCCC1O=T Molecule=T pbc="F F F" -1875.06292688=T
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
Properties=species:S:1:pos:R:3 OC1CCOCC1O=T 12421=T -1684.76126776=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1676.20517615=T 12422=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1558.72599091=T 12423=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12424=T Molecule=T pbc="F F F" O=C1CC=CC=CC1 -1677.07427676=T
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
Properties=species:S:1:pos:R:3 O=C1CC=CC=CN1 pbc="F F F" Molecule=T 12425=T -1576.66523161=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1463.56355242=T Molecule=T O=C1NC=CC=CN1 12426=T
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
Properties=species:S:1:pos:R:3 -1673.56210626=T Molecule=T pbc="F F F" O=C1CC=CCC=C1 12427=T
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
Properties=species:S:1:pos:R:3 12428=T Molecule=T pbc="F F F" O=C1NC=CCC=C1 -1569.43067494=T
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
Properties=species:S:1:pos:R:3 12429=T Molecule=T pbc="F F F" O=C1NC=NCC=C1 -1454.39250153=T
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
Properties=species:S:1:pos:R:3 -1382.75664806=T Molecule=T pbc="F F F" O=C1OC=NCC=C1 12430=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1552.37371255=T 12431=T 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
Properties=species:S:1:pos:R:3 -1679.04716653=T pbc="F F F" Molecule=T 12432=T 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
Properties=species:S:1:pos:R:3 12433=T Molecule=T pbc="F F F" O=C1NCC=CC=C1 -1568.87721159=T
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
Properties=species:S:1:pos:R:3 -1500.20571284=T 12434=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1675.54001611=T 12435=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1486.19091636=T N=C1OCC=CCO1 Molecule=T pbc="F F F" 12436=T
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
Properties=species:S:1:pos:R:3 12437=T -1804.80696673=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1694.12245402=T Molecule=T pbc="F F F" O=C1CCC=CCN1 12438=T
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
Properties=species:S:1:pos:R:3 -1624.04658908=T pbc="F F F" Molecule=T O=C1CCC=CCO1 12439=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1499.40940333=T Molecule=T O=C1CCN=COC1 12440=T
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
Properties=species:S:1:pos:R:3 -1579.16773937=T Molecule=T pbc="F F F" O=C1NCC=CCN1 12441=T
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
Properties=species:S:1:pos:R:3 12442=T Molecule=T pbc="F F F" O=C1NCC=CCO1 -1513.56099687=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12443=T O=C1OCC=CCO1 -1439.60775093=T
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 
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H      -2.52871011       2.95866269      -1.12553246 
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H       1.17272118       4.93354700      -0.34978823 
H       1.05074763       2.63058151      -2.23926921 
H       2.41796447       3.02597821      -1.19534480 
17
Properties=species:S:1:pos:R:3 -1676.50010560=T 12444=T Molecule=T pbc="F F F" 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 
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H      -1.14554214      -2.77366818      -2.82447064 
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H       2.45339287      -1.86030818      -0.86996700 
H       1.52097498      -0.88663450      -2.02489742 
14
Properties=species:S:1:pos:R:3 12445=T Molecule=T -1382.16867169=T pbc="F F F" N=C1CN=COCO1
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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
Properties=species:S:1:pos:R:3 12446=T -1456.20035631=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12447=T pbc="F F F" Molecule=T -1698.91411632=T 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
Properties=species:S:1:pos:R:3 -1624.17962109=T pbc="F F F" Molecule=T O=C1CC=CCCO1 12448=T
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
Properties=species:S:1:pos:R:3 -1804.56914064=T Molecule=T pbc="F F F" O=C1CCCC=CC1 12449=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12450=T O=C1CCCC=CN1 -1703.28534728=T
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
Properties=species:S:1:pos:R:3 12451=T pbc="F F F" Molecule=T -1516.10868532=T 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
Properties=species:S:1:pos:R:3 -1503.63379707=T Molecule=T pbc="F F F" O=C1CCOC=NC1 12452=T
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
Properties=species:S:1:pos:R:3 O=C1CN=COCO1 pbc="F F F" Molecule=T -1330.33199698=T 12453=T
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
Properties=species:S:1:pos:R:3 12454=T Molecule=T pbc="F F F" O=C1CNCC=CC1 -1679.66338083=T
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
Properties=species:S:1:pos:R:3 12455=T -1614.39737598=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 12456=T Molecule=T -1509.55685895=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 12457=T Molecule=T -1522.02421708=T 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
Properties=species:S:1:pos:R:3 O=C1NC=NCCO1 pbc="F F F" Molecule=T 12458=T -1407.34999917=T
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
Properties=species:S:1:pos:R:3 12459=T Molecule=T pbc="F F F" O=C1NCCC=CN1 -1591.06469139=T
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
Properties=species:S:1:pos:R:3 12460=T Molecule=T pbc="F F F" O=C1NCCN=CN1 -1476.73623119=T
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
Properties=species:S:1:pos:R:3 O=C1NCCN=CO1 pbc="F F F" Molecule=T 12461=T -1404.69626162=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1334.58337363=T Molecule=T O=C1OCCN=CO1 12462=T
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
Properties=species:S:1:pos:R:3 N=C1OCCNC=C1 -1565.65306793=T Molecule=T pbc="F F F" 12463=T
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
Properties=species:S:1:pos:R:3 12464=T -1495.39710778=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12465=T Molecule=T pbc="F F F" O=C1CCCCC=C1 -1807.10365138=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12466=T Molecule=T -1679.04465649=T 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
Properties=species:S:1:pos:R:3 12467=T Molecule=T pbc="F F F" O=C1CCOCC=C1 -1616.04584335=T
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
Properties=species:S:1:pos:R:3 12468=T -1680.63727553=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12469=T O=C1COCCC=C1 -1615.76409160=T
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
Properties=species:S:1:pos:R:3 -1699.53033062=T 12470=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12471=T Molecule=T pbc="F F F" O=C1NCCNC=C1 -1583.27667137=T
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
Properties=species:S:1:pos:R:3 12472=T -1630.82620139=T pbc="F F F" O=C1OCCCC=C1 Molecule=T
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
Properties=species:S:1:pos:R:3 12473=T pbc="F F F" Molecule=T O=C1OCCNC=C1 -1515.54957438=T
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
Properties=species:S:1:pos:R:3 -1443.06470060=T Molecule=T pbc="F F F" O=C1OCOCC=C1 12474=T
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
Properties=species:S:1:pos:R:3 -1810.17468272=T Molecule=T pbc="F F F" 12475=T 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
Properties=species:S:1:pos:R:3 -1624.78705026=T Molecule=T 12476=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12477=T N=C1CCOCCO1 Molecule=T pbc="F F F" -1618.50191541=T
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
Properties=species:S:1:pos:R:3 12478=T Molecule=T -1619.22229628=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12479=T Molecule=T -1627.38682199=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12480=T Molecule=T pbc="F F F" -1438.23099516=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 12481=T Molecule=T O=C1CCCCCC1 -1936.43586298=T
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
Properties=species:S:1:pos:R:3 12482=T -1832.97649430=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12483=T -1758.11963472=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 O=C1CCCCOC1 pbc="F F F" Molecule=T -1744.28869852=T 12484=T
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
Properties=species:S:1:pos:R:3 -1746.77991111=T Molecule=T pbc="F F F" O=C1CCCOCC1 12485=T
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
Properties=species:S:1:pos:R:3 12486=T Molecule=T pbc="F F F" O=C1CCCOCO1 -1571.79952318=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12487=T O=C1CCOCCN1 -1641.63693452=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12488=T Molecule=T -1565.33680316=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 12489=T Molecule=T O=C1CCOCOC1 -1555.10588878=T
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
Properties=species:S:1:pos:R:3 12490=T Molecule=T pbc="F F F" O=C1CNCCCO1 -1632.83046663=T
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
Properties=species:S:1:pos:R:3 12491=T -1682.17655625=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 12492=T Molecule=T -1616.98585254=T 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
Properties=species:S:1:pos:R:3 -1639.13505426=T 12493=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12494=T O=C1COCCCO1 -1568.30492295=T
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
Properties=species:S:1:pos:R:3 12495=T Molecule=T pbc="F F F" O=C1COCCOC1 -1554.41562836=T
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
Properties=species:S:1:pos:R:3 -1716.57097776=T Molecule=T pbc="F F F" O=C1NCCCCN1 12496=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1NCCCCO1 12497=T -1651.05083157=T
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
Properties=species:S:1:pos:R:3 12498=T Molecule=T pbc="F F F" O=C1NCCOCO1 -1464.07497264=T
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
Properties=species:S:1:pos:R:3 12499=T -1578.54273994=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 12500=T Molecule=T O=C1OCCOCO1 -1390.31374459=T
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
Properties=species:S:1:pos:R:3 CC1=CC=CC=CC1 12501=T Molecule=T pbc="F F F" -1853.97170611=T
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
Properties=species:S:1:pos:R:3 12502=T CC1=CC=CCC=C1 -1852.84344409=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 12503=T -1980.35085815=T CC1=CC=CCCC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1787.67344818=T CC1=CC=CCOC1 Molecule=T pbc="F F F" 12504=T
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
Properties=species:S:1:pos:R:3 CC1=CCC=CC=C1 pbc="F F F" Molecule=T -1852.56420237=T 12505=T
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
Properties=species:S:1:pos:R:3 -1974.55957326=T CC1=CCC=CCC1 12506=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 12507=T CC1=CCN=COC1 Molecule=T pbc="F F F" -1672.25312151=T
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
Properties=species:S:1:pos:R:3 CC1=NCC=CCO1 -1675.02106578=T Molecule=T 12508=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1974.59847885=T 12509=T CC1=CCCC=CC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 12510=T -1672.78336701=T CC1=CCOC=NC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCCCC=C1 -1979.25522662=T Molecule=T 12511=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1786.82442787=T CC1=CCOCC=C1 pbc="F F F" 12512=T Molecule=T
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
Properties=species:S:1:pos:R:3 -2109.15533429=T CC1=CCCCCC1 Molecule=T pbc="F F F" 12513=T
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
Properties=species:S:1:pos:R:3 12514=T -1917.03201518=T CC1=CCCCOC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 12515=T -1918.84991011=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1917.20646281=T CC1=CCOCCC1 12516=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCOCOC1 12517=T Molecule=T pbc="F F F" -1729.91998669=T
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
Properties=species:S:1:pos:R:3 12518=T CC1=NCCCCO1 pbc="F F F" -1811.75977164=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NCCOCO1 pbc="F F F" Molecule=T 12519=T -1626.02951900=T
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
Properties=species:S:1:pos:R:3 CC1C=CC=CC=C1 Molecule=T 12520=T pbc="F F F" -1849.37206170=T
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
Properties=species:S:1:pos:R:3 12521=T -1663.74032805=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1C=CCCC=C1 -1971.05932544=T Molecule=T pbc="F F F" 12522=T
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
Properties=species:S:1:pos:R:3 -1670.10641162=T CC1C=CCOC=N1 Molecule=T pbc="F F F" 12523=T
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
Properties=species:S:1:pos:R:3 12524=T Molecule=T pbc="F F F" OC1C=CCCC=C1 -1784.65450013=T
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
Properties=species:S:1:pos:R:3 12525=T -1977.25911900=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1CC=CC=CC1 12526=T Molecule=T -1791.27158748=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=CCC=C1 12527=T Molecule=T pbc="F F F" -1971.76652862=T
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
Properties=species:S:1:pos:R:3 CC1OC=NCC=C1 -1672.11004935=T Molecule=T 12528=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1785.52736580=T 12529=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1977.04137321=T Molecule=T CC1CCC=CC=C1 12530=T
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
Properties=species:S:1:pos:R:3 CC1OCC=CC=C1 -1787.04342868=T Molecule=T pbc="F F F" 12531=T
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
Properties=species:S:1:pos:R:3 12532=T OC1CCC=CC=C1 Molecule=T pbc="F F F" -1790.01719605=T
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
Properties=species:S:1:pos:R:3 CC1CCC=CCC1 pbc="F F F" Molecule=T 12533=T -2106.37421232=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12534=T Molecule=T CC1CCC=CCO1 -1917.18701002=T
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
Properties=species:S:1:pos:R:3 12535=T Molecule=T pbc="F F F" -1806.05382804=T 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
Properties=species:S:1:pos:R:3 12536=T CC1OCC=CCO1 Molecule=T -1732.38421638=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1920.58120874=T 12537=T OC1CCC=CCC1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1618.67385301=T Molecule=T pbc="F F F" 12538=T 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
Properties=species:S:1:pos:R:3 CC1CC=CCCO1 Molecule=T -1918.71311305=T pbc="F F F" 12539=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=CC1 -2106.29577364=T Molecule=T pbc="F F F" 12540=T
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
Properties=species:S:1:pos:R:3 CC1CCCN=CO1 Molecule=T pbc="F F F" 12541=T -1808.79039683=T
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
Properties=species:S:1:pos:R:3 CC1CCOC=NC1 -1806.10591133=T Molecule=T 12542=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12543=T -1622.94091740=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1COCC=CC1 -1914.57531561=T 12544=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12545=T Molecule=T CC1OCCN=CO1 -1625.27399760=T
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
Properties=species:S:1:pos:R:3 OC1CCCC=CC1 12546=T Molecule=T pbc="F F F" -1920.60317157=T
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
Properties=species:S:1:pos:R:3 12547=T OC1CCOC=NC1 Molecule=T pbc="F F F" -1619.58436925=T
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
Properties=species:S:1:pos:R:3 OC1COCC=CC1 Molecule=T -1728.04059583=T pbc="F F F" 12548=T
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
Properties=species:S:1:pos:R:3 CC1CCCCC=C1 -2106.14015129=T Molecule=T pbc="F F F" 12549=T
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
Properties=species:S:1:pos:R:3 12550=T -1807.27935403=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12551=T -1914.22391031=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 12552=T Molecule=T -1915.67408469=T 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
Properties=species:S:1:pos:R:3 -1621.52902109=T CC1COCOC=N1 12553=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12554=T Molecule=T pbc="F F F" CC1OCCCC=C1 -1916.92784861=T
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
Properties=species:S:1:pos:R:3 -1729.91433911=T CC1OCOCC=C1 Molecule=T 12555=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC1CCCCC=C1 12556=T -1919.48118464=T
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
Properties=species:S:1:pos:R:3 OC1CCOCC=C1 -1726.81632486=T Molecule=T pbc="F F F" 12557=T
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
Properties=species:S:1:pos:R:3 12558=T -1728.02051553=T OC1COCCC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12559=T -2237.17605110=T Molecule=T pbc="F F F" CC1CCCCCC1=T
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
Properties=species:S:1:pos:R:3 CC1CCCCCO1=T 12560=T -2049.55950500=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12561=T CC1CCCCOC1=T Molecule=T -2046.89886485=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCOCC1=T 12562=T Molecule=T pbc="F F F" -2048.48144373=T
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
Properties=species:S:1:pos:R:3 CC1CCCOCO1=T 12563=T Molecule=T pbc="F F F" -1864.64313214=T
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
Properties=species:S:1:pos:R:3 CC1CCOCCO1=T Molecule=T 12564=T pbc="F F F" -1859.76989361=T
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
Properties=species:S:1:pos:R:3 12565=T -1861.72960568=T Molecule=T pbc="F F F" CC1CCOCOC1=T
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
Properties=species:S:1:pos:R:3 CC1COCCCO1=T -1858.05804777=T Molecule=T pbc="F F F" 12566=T
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 
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H       1.70852993      -0.48865879      -1.11387144 
H      -1.09521775      -2.81008088      -0.43951545 
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H      -0.65494589      -1.89097326       1.76882097 
H       0.97235492      -1.91205536       2.47416024 
20
Properties=species:S:1:pos:R:3 CC1COCCOC1=T -1856.29286364=T Molecule=T pbc="F F F" 12567=T
C       0.35047057       1.64037295       0.00869509 
C      -0.09038740       0.17163253       0.05458758 
C       0.25396372      -0.54500519      -1.26257991 
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C       0.17347356      -2.92404591      -0.82720632 
C       0.93246512      -2.69952716       0.48693604 
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C       0.51569487      -0.51185259       1.28840229 
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H      -1.18275762       0.12463771       0.14620688 
H      -0.08708907       0.07193146      -2.10185322 
H       1.34430506      -0.66151387      -1.37564011 
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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
Properties=species:S:1:pos:R:3 12568=T Molecule=T pbc="F F F" -1866.72771860=T CC1OCCCCO1=T
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
Properties=species:S:1:pos:R:3 12569=T OC1CCCCCC1=T Molecule=T pbc="F F F" -2051.23558279=T
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
Properties=species:S:1:pos:R:3 -1860.29951160=T 12570=T OC1CCCCOC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OC1CCCOCC1=T 12571=T -1862.19459019=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 12572=T -1674.83406796=T Molecule=T pbc="F F F" OC1CCOCOC1=T
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
Properties=species:S:1:pos:R:3 OC1COCCOC1=T 12573=T Molecule=T pbc="F F F" -1668.74848113=T
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
Properties=species:S:1:pos:R:3 CC1=CCC=NOC1 Molecule=T pbc="F F F" 12574=T -1698.33241504=T
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
Properties=species:S:1:pos:R:3 CC1=CCC=OCC1 -1822.56234715=T Molecule=T pbc="F F F" 12575=T
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
Properties=species:S:1:pos:R:3 12576=T -1713.38762222=T CC1=CCC=ONC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1647.93963962=T CC1=CCC=OOC1 12577=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1709.46004046=T CC1=CNCCC1=O 12578=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1596.29937538=T CC1=CNCNC1=O 12579=T Molecule=T pbc="F F F"
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 
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H      -1.08612393      -2.78343656      -0.81735169 
H       1.44236428      -2.81890785       0.12209873 
16
Properties=species:S:1:pos:R:3 -1580.70702010=T CC1=CNCOC1=N 12580=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CNCOC1=O 12581=T Molecule=T pbc="F F F" -1531.74747630=T
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 
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H      -0.90821018      -2.74917731       0.92174136 
H      -0.93454142      -2.75884060      -0.85567410 
14
Properties=species:S:1:pos:R:3 -1508.16629797=T 12582=T CC1=CCC=OC1=O pbc="F F F" Molecule=T
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 
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H      -2.09175109      -0.46411850      -0.28470986 
H      -1.22718611      -2.80460283       0.71842802 
H      -0.99099963      -2.80433183      -1.02199361 
14
Properties=species:S:1:pos:R:3 12583=T CC1=CNC=NC1=O Molecule=T pbc="F F F" -1453.51273326=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=OC1=O -1400.62435268=T Molecule=T pbc="F F F" 12584=T
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
Properties=species:S:1:pos:R:3 CC1C=OC=CC1=O -1512.00477339=T Molecule=T 12586=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1466.78204849=T 12587=T Molecule=T pbc="F F F" CN1C=NC=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
Properties=species:S:1:pos:R:3 CN1C=OC=CC1=O -1412.85827729=T 12588=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1319.70324159=T 12589=T Molecule=T pbc="F F F" OC1C=OC=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
Properties=species:S:1:pos:R:3 12590=T CC1=CCC=OC1O pbc="F F F" -1625.36937904=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CNC=OC1O -1518.19578181=T Molecule=T 12591=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C=OCC=C1C -1812.93195933=T Molecule=T pbc="F F F" 12592=T
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
Properties=species:S:1:pos:R:3 CC1C=ONC=C1C Molecule=T -1707.40055438=T pbc="F F F" 12593=T
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
Properties=species:S:1:pos:R:3 12594=T Molecule=T -1647.62839493=T pbc="F F F" CN1C=NCN=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
Properties=species:S:1:pos:R:3 12595=T Molecule=T pbc="F F F" CN1C=OCC=C1C -1707.23865694=T
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
Properties=species:S:1:pos:R:3 CN1C=OCN=C1C 12596=T Molecule=T pbc="F F F" -1597.53180398=T
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
Properties=species:S:1:pos:R:3 CN1C=OCN=C1N 12597=T Molecule=T pbc="F F F" -1482.65176296=T
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
Properties=species:S:1:pos:R:3 12598=T Molecule=T -1396.96157991=T pbc="F F F" NC1=NCC=OC1O
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
Properties=species:S:1:pos:R:3 -1516.63579327=T CC1C=NOCC1=O Molecule=T 12599=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12600=T Molecule=T pbc="F F F" CC1C=OCCC1=O -1640.87325549=T
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
Properties=species:S:1:pos:R:3 12601=T CC1C=OCNC1=O Molecule=T pbc="F F F" -1534.26127924=T
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
Properties=species:S:1:pos:R:3 12602=T Molecule=T CC1C=OCOC1=O pbc="F F F" -1465.63558869=T
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
Properties=species:S:1:pos:R:3 -1600.21126941=T CN1C=NCCC1=O 12603=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12604=T -1487.28341035=T Molecule=T pbc="F F F" CN1C=NCNC1=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
Properties=species:S:1:pos:R:3 pbc="F F F" -1468.45875379=T Molecule=T 12605=T CN1C=NCOC1=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
Properties=species:S:1:pos:R:3 CN1C=NCOC1=O pbc="F F F" Molecule=T -1420.60299915=T 12606=T
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
Properties=species:S:1:pos:R:3 CN1C=NNCC1=O Molecule=T pbc="F F F" -1483.64071788=T 12607=T
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
Properties=species:S:1:pos:R:3 12608=T -1418.37032046=T Molecule=T pbc="F F F" CN1C=NOCC1=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
Properties=species:S:1:pos:R:3 12609=T CN1C=OCCC1=O Molecule=T pbc="F F F" -1550.49494920=T
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
Properties=species:S:1:pos:R:3 -1436.85110183=T Molecule=T pbc="F F F" CN1C=OCNC1=O 12610=T
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
Properties=species:S:1:pos:R:3 -1369.26644949=T Molecule=T pbc="F F F" 12611=T CN1C=OCOC1=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
Properties=species:S:1:pos:R:3 OC1C=NNCC1=O -1392.66439507=T Molecule=T 12612=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12613=T OC1C=NOCC1=O Molecule=T pbc="F F F" -1325.13559107=T
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
Properties=species:S:1:pos:R:3 OC1C=OCCC1=O 12614=T Molecule=T pbc="F F F" -1450.39714874=T
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
Properties=species:S:1:pos:R:3 12615=T OC1C=OCNC1=O Molecule=T pbc="F F F" -1342.80876775=T
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
Properties=species:S:1:pos:R:3 12616=T pbc="F F F" Molecule=T -1272.88225007=T OC1C=OCOC1=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
Properties=species:S:1:pos:R:3 12617=T CC1C=CC=OC1=O Molecule=T pbc="F F F" -1503.43989665=T
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
Properties=species:S:1:pos:R:3 CN1C=CC=OC1=N Molecule=T -1454.10823974=T pbc="F F F" 12618=T
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
Properties=species:S:1:pos:R:3 -1395.69840335=T CN1C=CC=OC1=O Molecule=T pbc="F F F" 12619=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12620=T Molecule=T OC1C=CC=OC1=O -1313.61577223=T
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
Properties=species:S:1:pos:R:3 CC1COC=CC1=O 12621=T Molecule=T pbc="F F F" -1623.74852208=T
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
Properties=species:S:1:pos:R:3 12622=T CC1C=CC=OC1C Molecule=T pbc="F F F" -1812.07415389=T
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
Properties=species:S:1:pos:R:3 12623=T -1626.36335404=T Molecule=T CC1C=CC=OC1O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1704.41360931=T CC1C=CC=ON1C Molecule=T pbc="F F F" 12624=T
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
Properties=species:S:1:pos:R:3 -1439.43581334=T Molecule=T pbc="F F F" OC1C=CC=OC1O 12625=T
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
Properties=species:S:1:pos:R:3 12626=T CC1C=CCCC1=O -1809.33131000=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1621.05023137=T CC1C=CCOC1=O Molecule=T 12627=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12628=T Molecule=T CC1C=CNCC1=O -1702.81408767=T
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
Properties=species:S:1:pos:R:3 -1641.24348608=T 12629=T Molecule=T pbc="F F F" CC1N=CNCC1=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
Properties=species:S:1:pos:R:3 12630=T Molecule=T -1592.43705460=T pbc="F F F" CC1N=CNCC1=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
Properties=species:S:1:pos:R:3 12631=T -1511.10806236=T Molecule=T CN1C=CCOC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12632=T Molecule=T -1432.69949919=T OC1C=CCOC1=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
Properties=species:S:1:pos:R:3 -1735.05552419=T 12633=T Molecule=T CC1COC=CC1O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C=CCCC1C Molecule=T 12634=T pbc="F F F" -2105.24155773=T
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
Properties=species:S:1:pos:R:3 -1921.11710183=T 12635=T CC1C=CCCC1O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1921.13906466=T CC1C=CCOC1C Molecule=T pbc="F F F" 12636=T
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
Properties=species:S:1:pos:R:3 -1737.25619990=T CC1C=CCOC1O Molecule=T pbc="F F F" 12637=T
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
Properties=species:S:1:pos:R:3 12638=T pbc="F F F" Molecule=T OC1C=CCOC1O -1554.69487008=T
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
Properties=species:S:1:pos:R:3 12639=T -1630.88957984=T CC1=CCCOC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 12640=T Molecule=T CC1CC=CCC1=O pbc="F F F" -1818.47537798=T
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
Properties=species:S:1:pos:R:3 CC1CN=CNC1=O Molecule=T 12641=T pbc="F F F" -1587.13208955=T
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
Properties=species:S:1:pos:R:3 -1708.29475537=T Molecule=T pbc="F F F" 12642=T CN1CC=CCC1=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
Properties=species:S:1:pos:R:3 NC1=NCCOC1=O Molecule=T pbc="F F F" -1397.65121282=T 12643=T
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
Properties=species:S:1:pos:R:3 12644=T CC1=CCCOC1O Molecule=T pbc="F F F" -1742.38420728=T
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
Properties=species:S:1:pos:R:3 CC1COCC=C1C 12645=T -1925.96586749=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=CCC1C 12646=T Molecule=T pbc="F F F" -2110.85462993=T
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
Properties=species:S:1:pos:R:3 -1926.53690111=T 12647=T Molecule=T pbc="F F F" CC1CC=CCC1O
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
Properties=species:S:1:pos:R:3 12648=T -1633.34627941=T Molecule=T CC1CCC=OC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CNC=NC1=O Molecule=T 12649=T pbc="F F F" -1578.43982838=T
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
Properties=species:S:1:pos:R:3 CC1CNC=OC1=O 12650=T Molecule=T -1528.31248947=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1512.22126416=T 12651=T Molecule=T pbc="F F F" CC1COC=NC1=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
Properties=species:S:1:pos:R:3 12652=T Molecule=T pbc="F F F" CC1COC=OC1=O -1459.06179949=T
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
Properties=species:S:1:pos:R:3 12653=T CC1NCC=OC1=O Molecule=T pbc="F F F" -1503.79255697=T
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
Properties=species:S:1:pos:R:3 -1438.64326888=T Molecule=T pbc="F F F" CC1OCC=OC1=O 12654=T
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
Properties=species:S:1:pos:R:3 CN1CCC=OC1=N Molecule=T pbc="F F F" 12655=T -1581.01889230=T
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
Properties=species:S:1:pos:R:3 -1527.21874047=T Molecule=T 12656=T pbc="F F F" CN1CCC=OC1=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
Properties=species:S:1:pos:R:3 12657=T Molecule=T pbc="F F F" OC1CCC=OC1=O -1445.54461802=T
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
Properties=species:S:1:pos:R:3 OC1CNC=NC1=O 12658=T Molecule=T pbc="F F F" -1390.52584279=T
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 
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H      -2.26346417      -1.91570682      -1.47567156 
H      -0.77520002      -2.58024674      -3.39956643 
13
Properties=species:S:1:pos:R:3 -1339.79421226=T 12659=T Molecule=T OC1CNC=OC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1323.29573330=T OC1COC=NC1=O Molecule=T pbc="F F F" 12660=T
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
Properties=species:S:1:pos:R:3 -1269.40208256=T OC1COC=OC1=O Molecule=T pbc="F F F" 12661=T
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
Properties=species:S:1:pos:R:3 12662=T CC1COCCC1=O Molecule=T pbc="F F F" -1754.38532587=T
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 
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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
Properties=species:S:1:pos:R:3 -1649.23983924=T Molecule=T 12663=T pbc="F F F" CC1COCNC1=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
Properties=species:S:1:pos:R:3 -1631.12238585=T 12664=T Molecule=T pbc="F F F" CC1COCOC1=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
Properties=species:S:1:pos:R:3 12665=T Molecule=T pbc="F F F" CC1COCOC1=O -1582.63849424=T
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
Properties=species:S:1:pos:R:3 12666=T CC1CCC=OC1C=T -1940.97652150=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1754.03266555=T 12667=T CC1CCC=OC1O=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1835.94398658=T CC1CCC=ON1C=T Molecule=T pbc="F F F" 12668=T
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
Properties=species:S:1:pos:R:3 CC1CNC=OC1C=T -1835.25184363=T Molecule=T pbc="F F F" 12669=T
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
Properties=species:S:1:pos:R:3 12670=T Molecule=T -1650.61722253=T pbc="F F F" CC1CNC=OC1O=T
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
Properties=species:S:1:pos:R:3 CC1CNC=ON1C=T 12671=T Molecule=T -1721.33879470=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC=NC1C=T Molecule=T pbc="F F F" -1818.94852012=T 12672=T
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
Properties=species:S:1:pos:R:3 -1634.57306042=T CC1COC=NC1O=T Molecule=T pbc="F F F" 12673=T
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
Properties=species:S:1:pos:R:3 12674=T -1769.24475010=T Molecule=T CC1COC=OC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12675=T CC1COC=OC1O=T Molecule=T -1582.90769580=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12676=T Molecule=T -1655.75087749=T pbc="F F F" CC1COC=ON1C=T
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
Properties=species:S:1:pos:R:3 12677=T Molecule=T -1810.11506932=T pbc="F F F" CC1NCCCC1=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
Properties=species:S:1:pos:R:3 -1629.28943070=T Molecule=T 12678=T pbc="F F F" CC1NCC=OC1O=T
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
Properties=species:S:1:pos:R:3 12679=T CC1OCC=OC1C=T -1751.60169387=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 12680=T CC1OCC=OC1O=T Molecule=T pbc="F F F" -1564.66913309=T
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
Properties=species:S:1:pos:R:3 12681=T NC1COCOC1=O Molecule=T pbc="F F F" -1464.13019347=T
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
Properties=species:S:1:pos:R:3 OC1CCC=OC1O=T 12682=T Molecule=T -1568.10851249=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1466.79961875=T 12683=T Molecule=T pbc="F F F" OC1CNC=OC1O=T
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
Properties=species:S:1:pos:R:3 -1450.44107441=T 12684=T Molecule=T pbc="F F F" OC1COC=NC1O=T
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
Properties=species:S:1:pos:R:3 OC1COC=OC1O=T Molecule=T 12685=T pbc="F F F" -1398.22036390=T
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
Properties=species:S:1:pos:R:3 -1929.62738524=T CC1=CCCOCC1 pbc="F F F" 12686=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CCCC=C1C -2115.11541923=T Molecule=T pbc="F F F" 12687=T
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
Properties=species:S:1:pos:R:3 12688=T CC1OCCC=C1C -1927.26983217=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12689=T -1942.46685649=T Molecule=T pbc="F F F" CC1CCCCC1=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
Properties=species:S:1:pos:R:3 CC1CCCOC1=O Molecule=T pbc="F F F" -1755.98735755=T 12690=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1835.95214420=T 12691=T CC1CCNCC1=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
Properties=species:S:1:pos:R:3 CC1COCCC1=O -1752.77137152=T Molecule=T 12692=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1NCCOC1=O 12693=T Molecule=T pbc="F F F" -1629.15388865=T
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
Properties=species:S:1:pos:R:3 12694=T Molecule=T pbc="F F F" CC1OCCOC1=O -1564.55492636=T
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
Properties=species:S:1:pos:R:3 12695=T Molecule=T -1649.37977386=T pbc="F F F" CN1CCCOC1=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
Properties=species:S:1:pos:R:3 12696=T -1718.63485640=T Molecule=T CN1CCNCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 12697=T -1567.82362319=T Molecule=T pbc="F F F" OC1CCCOC1=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
Properties=species:S:1:pos:R:3 CC1COCCC1O=T Molecule=T -1865.89438602=T pbc="F F F" 12698=T
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
Properties=species:S:1:pos:R:3 CC1CCCCC1C=T pbc="F F F" Molecule=T -2238.67391620=T 12699=T
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
Properties=species:S:1:pos:R:3 -2055.18387237=T 12700=T Molecule=T pbc="F F F" CC1CCCCC1O=T
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
Properties=species:S:1:pos:R:3 12701=T CC1CCCOC1C=T -2052.93864349=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1869.23838398=T 12702=T Molecule=T CC1CCCOC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2051.97165140=T CC1COCCC1C=T 12703=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COCCC1O=T -1867.50959540=T Molecule=T 12704=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12705=T -1866.06757864=T Molecule=T pbc="F F F" CC1OCCOC1C=T
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
Properties=species:S:1:pos:R:3 CC1OCCOC1O=T -1683.17053125=T Molecule=T pbc="F F F" 12706=T
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
Properties=species:S:1:pos:R:3 OC1CCCOC1O=T -1684.64643352=T Molecule=T pbc="F F F" 12707=T
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
Properties=species:S:1:pos:R:3 CC12CCC1CC2=O 12708=T Molecule=T pbc="F F F" -1785.30648247=T
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
Properties=species:S:1:pos:R:3 12709=T Molecule=T CC12CCC1NC2=O pbc="F F F" -1680.72575436=T
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
Properties=species:S:1:pos:R:3 -1666.45054145=T CC12CCC1OC2=N 12710=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1617.35420060=T 12711=T CC12CCC1OC2=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 12712=T CC12CCN1CC2=O Molecule=T pbc="F F F" -1656.81136850=T
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
Properties=species:S:1:pos:R:3 -1596.06029427=T 12713=T Molecule=T CC12COC1CC2=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1538.06649666=T Molecule=T CC12NCC1OC2=N 12714=T
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
Properties=species:S:1:pos:R:3 -1488.76056764=T Molecule=T CC12NCC1OC2=O pbc="F F F" 12715=T
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
Properties=species:S:1:pos:R:3 12716=T CC12OCC1CC2=O pbc="F F F" -1596.12179020=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC12OCC1NC2=N Molecule=T 12717=T pbc="F F F" -1538.75487455=T
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
Properties=species:S:1:pos:R:3 -1490.30486844=T 12718=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC12OCC1OC2=N -1475.59290894=T 12719=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12OCC1OC2=O -1425.72535895=T Molecule=T pbc="F F F" 12720=T
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
Properties=species:S:1:pos:R:3 -1544.48717354=T Molecule=T pbc="F F F" 12721=T 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
Properties=species:S:1:pos:R:3 NC12CCC1OC2=O Molecule=T 12722=T pbc="F F F" -1495.03252478=T
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
Properties=species:S:1:pos:R:3 12723=T Molecule=T OC12CCC1CC2=O pbc="F F F" -1599.56995473=T
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
Properties=species:S:1:pos:R:3 OC12CCC1NC2=O 12724=T Molecule=T -1493.80197871=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CCC1OC2=N 12725=T Molecule=T -1480.08336670=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CCC1OC2=O 12726=T -1429.84997869=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12727=T Molecule=T -1472.56956832=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1409.33355660=T OC12COC1CC2=O Molecule=T pbc="F F F" 12728=T
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
Properties=species:S:1:pos:R:3 CC12CCC1CC2O=T Molecule=T pbc="F F F" 12729=T -1898.50228807=T
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
Properties=species:S:1:pos:R:3 12730=T -1710.28584292=T Molecule=T pbc="F F F" CC12COC1CC2O=T
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
Properties=species:S:1:pos:R:3 12731=T Molecule=T pbc="F F F" CC12OCC1CC2O=T -1715.65042137=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -2083.87423280=T Molecule=T CC1CC2CCC12C=T 12732=T
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
Properties=species:S:1:pos:R:3 12733=T Molecule=T pbc="F F F" CC1CC2CCC12O=T -1898.63845763=T
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
Properties=species:S:1:pos:R:3 12734=T -1899.78742746=T Molecule=T pbc="F F F" CC1CC2COC12C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12735=T CC1CC2OCC12C=T -1896.04684352=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1711.01877398=T Molecule=T CC1CC2OCC12O=T 12736=T
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
Properties=species:S:1:pos:R:3 -1899.37389872=T Molecule=T pbc="F F F" CC1OC2CCC12C=T 12737=T
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
Properties=species:S:1:pos:R:3 12738=T -1713.93920305=T CC1OC2CCC12O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12739=T CC1OC2COC12C=T -1713.69949443=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CN1CC2OCC12C=T Molecule=T 12740=T -1766.81566094=T
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
Properties=species:S:1:pos:R:3 12741=T OC1CC2CCC12O=T Molecule=T pbc="F F F" -1713.12281323=T
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
Properties=species:S:1:pos:R:3 -1523.53400486=T Molecule=T pbc="F F F" OC1CC2OCC12O=T 12742=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1800.52295958=T CC12CC1CC2C#C=T 12743=T
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
Properties=species:S:1:pos:R:3 12744=T -1718.99002676=T Molecule=T pbc="F F F" CC12CC1CC2C#N=T
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
Properties=species:S:1:pos:R:3 12745=T -1587.20864570=T Molecule=T pbc="F F F" CC12CC1NC2C#N=T
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
Properties=species:S:1:pos:R:3 CC12CC1OC2C#C=T 12746=T Molecule=T pbc="F F F" -1606.35333209=T
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
Properties=species:S:1:pos:R:3 -1522.65360908=T 12747=T Molecule=T pbc="F F F" CC12CC1OC2C#N=T
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
Properties=species:S:1:pos:R:3 CC12CN1CC2C#N=T -1592.43956464=T Molecule=T 12748=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12749=T -1674.66150285=T Molecule=T pbc="F F F" CC12NC1CC2C#C=T
C      -0.08471095       1.51796215      -0.00459795 
C       0.10350889       0.03457383       0.03760468 
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C       0.64478177      -0.83946932      -1.12489357 
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H      -1.75284491      -2.11757693      -3.65578996 
16
Properties=species:S:1:pos:R:3 pbc="F F F" CC12NC1CC2C#N=T Molecule=T -1593.15178789=T 12750=T
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 
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H       1.09966908      -0.70916390       2.00832492 
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H       0.81566984      -2.82779141      -0.07924921 
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16
Properties=species:S:1:pos:R:3 -1614.11625174=T CC12OC1CC2C#C=T Molecule=T pbc="F F F" 12751=T
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C       0.13689668       0.03590553       0.02904455 
O      -0.71582160      -0.79825392       0.81513005 
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C      -0.28868036      -1.32649581      -2.11130295 
C      -1.08961620      -1.72178239      -2.91641237 
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H       1.50048406      -0.33563632      -1.64360668 
H      -1.80117292      -2.07423063      -3.62121657 
15
Properties=species:S:1:pos:R:3 12752=T -1531.98216485=T Molecule=T pbc="F F F" CC12OC1CC2C#N=T
C      -0.10640670       1.51525167       0.01511063 
C       0.13675824       0.04329378       0.02225603 
O      -0.73533896      -0.80230611       0.76893196 
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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 
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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
Properties=species:S:1:pos:R:3 12753=T Molecule=T NC12CC1NC2C#N=T pbc="F F F" -1464.32660394=T
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
Properties=species:S:1:pos:R:3 12754=T Molecule=T NC12CC1OC2C#N=T pbc="F F F" -1399.52119103=T
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
Properties=species:S:1:pos:R:3 OC12CC1CC2C#C=T 12755=T Molecule=T -1613.10596149=T pbc="F F F"
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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 
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H      -2.27304972      -0.63721781       0.03388575 
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H       0.71611073      -0.28412587       2.04994521 
H       4.06318948      -2.17923242       0.27718252 
15
Properties=species:S:1:pos:R:3 12756=T Molecule=T pbc="F F F" -1531.40862119=T OC12CC1CC2C#N=T
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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 
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H      -1.03469881      -1.85757535       2.03903123 
H      -0.29213865      -2.82308790       0.73973244 
H       0.71773616      -0.26796481       2.05874649 
15
Properties=species:S:1:pos:R:3 12757=T -1481.97342522=T Molecule=T OC12CC1NC2C#C=T pbc="F F F"
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C      -0.01840607       0.04883947       0.00978716 
C      -0.39417901      -0.76699244      -1.19925528 
C      -1.20955269      -0.87805931       0.06522219 
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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
Properties=species:S:1:pos:R:3 OC12CC1NC2C#N=T Molecule=T pbc="F F F" 12758=T -1399.38313895=T
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
Properties=species:S:1:pos:R:3 -1417.86203779=T Molecule=T pbc="F F F" OC12CC1OC2C#C=T 12759=T
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
Properties=species:S:1:pos:R:3 -1333.93139129=T OC12CC1OC2C#N=T Molecule=T pbc="F F F" 12760=T
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
Properties=species:S:1:pos:R:3 12761=T Molecule=T CC12CC1CC2C=O pbc="F F F" -1773.97554398=T
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 
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H      -0.83721687       1.86430909      -0.69064831 
H      -0.32168749       1.90999124       0.99975286 
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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
Properties=species:S:1:pos:R:3 12762=T -1665.67933231=T Molecule=T pbc="F F F" 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 
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C       0.65661971      -0.64671896      -2.36814549 
O       1.12665968      -1.49723945      -3.09519518 
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H      -1.55312997      -0.48863825       1.35530136 
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H       2.46861973      -1.54652788       0.01242166 
H       1.12650142      -2.63381654      -0.44450423 
H       0.02065332       0.18582252      -2.73414882 
16
Properties=species:S:1:pos:R:3 12763=T -1580.91409822=T Molecule=T pbc="F F F" 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 
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H      -0.28309435       2.02220469       0.55449163 
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H       1.05939098      -0.60787479       2.07037118 
H       1.68230525      -0.69276902      -1.33427077 
H      -0.59043316      -2.71519886      -1.51911201 
17
Properties=species:S:1:pos:R:3 -1648.77610975=T Molecule=T CC12CN1CC2C=O pbc="F F F" 12764=T
C       0.13058631       1.52766017      -0.06269355 
C      -0.01036454       0.03634869      -0.08887920 
C      -0.96748123      -0.72099511       0.74078840 
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C       0.59618712      -0.87141324      -1.15822508 
C      -0.26862799      -1.38528875      -2.27812609 
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H       0.22461983      -2.15428685      -2.91880696 
17
Properties=species:S:1:pos:R:3 pbc="F F F" CC12NC1CC2C=O Molecule=T -1650.07693688=T 12765=T
C      -0.05237851       1.54548090       0.07362665 
C       0.11484958       0.05892658       0.03648058 
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C       1.23959005      -1.79674390      -0.10585881 
C       0.66516584      -0.76713760      -1.15647495 
C      -0.34334659      -1.27348451      -2.15347231 
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H       1.46262576      -0.24559133      -1.68964705 
H      -1.23468963      -1.75332925      -1.69829318 
16
Properties=species:S:1:pos:R:3 -1589.18530053=T pbc="F F F" Molecule=T 12766=T CC12OC1CC2C=O
C      -0.08604850       1.53175900       0.07863517 
C       0.14360998       0.05763229       0.02809686 
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C       1.22969984      -1.81773882      -0.11012094 
C       0.69291193      -0.77713878      -1.16782045 
C      -0.33520497      -1.25993687      -2.15544210 
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16
Properties=species:S:1:pos:R:3 12767=T -1587.41446881=T Molecule=T pbc="F F F" OC12CC1CC2C=O
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C      -0.18081411      -0.69847335      -1.15401174 
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C       2.01246555      -1.43276835       1.03854539 
O       2.80513313      -1.00365841       0.23641817 
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H       2.28773335      -2.27310815       1.71883953 
15
Properties=species:S:1:pos:R:3 -1457.07133945=T 12768=T Molecule=T OC12CC1NC2C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12769=T Molecule=T OC12CC1OC2C=O -1391.91452125=T
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
Properties=species:S:1:pos:R:3 -1524.31023408=T 12770=T Molecule=T CN=C1NC2CC12O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1652.79719042=T Molecule=T 12771=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1530.91351622=T 12772=T 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
Properties=species:S:1:pos:R:3 -1463.32384380=T Molecule=T CN=C1OC2CC12O pbc="F F F" 12773=T
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
Properties=species:S:1:pos:R:3 12774=T -1892.95573187=T CC12CC1CC2CO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1703.78421731=T CC12CC1OC2CO=T Molecule=T pbc="F F F" 12775=T
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
Properties=species:S:1:pos:R:3 CC12CN1CC2CO=T 12776=T -1767.55674963=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12777=T Molecule=T -1769.18325417=T CC12NC1CC2CO=T
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
Properties=species:S:1:pos:R:3 12778=T -1708.34307360=T Molecule=T CC12OC1CC2CO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CC2CC12C=T Molecule=T 12779=T pbc="F F F" -2082.20756765=T
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
Properties=species:S:1:pos:R:3 12780=T CCC1CC2CC12O=T Molecule=T pbc="F F F" -1894.79998220=T
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
Properties=species:S:1:pos:R:3 12781=T CCC1CC2OC12C=T Molecule=T pbc="F F F" -1897.61122463=T
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
Properties=species:S:1:pos:R:3 -1892.26358893=T 12782=T CCC1OC2CC12C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC1OC2CC12O=T 12783=T Molecule=T -1703.68005074=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1891.56328836=T Molecule=T 12784=T pbc="F F F" COC1CC2CC12C=T
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
Properties=species:S:1:pos:R:3 COC1CC2CC12O=T 12785=T -1704.09608952=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1764.57545214=T Molecule=T COC1CC2NC12C=T pbc="F F F" 12786=T
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
Properties=species:S:1:pos:R:3 -1703.79111991=T COC1CC2OC12C=T Molecule=T pbc="F F F" 12787=T
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
Properties=species:S:1:pos:R:3 12788=T -1765.57507472=T Molecule=T pbc="F F F" COC1CN2CC12C=T
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
Properties=species:S:1:pos:R:3 12789=T OCC1CC2CC12O=T Molecule=T -1706.72158913=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1514.93336008=T OCC1OC2CC12O=T 12790=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12791=T Molecule=T CC12CC1C=CCC2 -1972.22210049=T
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
Properties=species:S:1:pos:R:3 12792=T -1779.62061917=T Molecule=T CC12CC1C=CCO2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1N=COC2 12793=T -1672.56562123=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1849.85336147=T 12794=T 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
Properties=species:S:1:pos:R:3 -1788.95545003=T CC12CCC=CC1O2 Molecule=T pbc="F F F" 12795=T
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
Properties=species:S:1:pos:R:3 12796=T -1785.32468024=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1484.48785567=T OC12CC1N=COC2 Molecule=T 12797=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12798=T Molecule=T CC12CC1CC=CC2 pbc="F F F" -1972.24971091=T
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
Properties=species:S:1:pos:R:3 CC12CC1CN=CO2 12799=T Molecule=T pbc="F F F" -1673.66941038=T
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
Properties=species:S:1:pos:R:3 CC12CC1OC=NC2 pbc="F F F" Molecule=T -1671.49571758=T 12800=T
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
Properties=species:S:1:pos:R:3 -1790.11257749=T CC12CC=CCC1O2 Molecule=T pbc="F F F" 12801=T
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
Properties=species:S:1:pos:R:3 12802=T -1784.14747248=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12803=T Molecule=T OC12CC1OC=NC2 pbc="F F F" -1483.78755510=T
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
Properties=species:S:1:pos:R:3 12804=T Molecule=T CC12CC1CCC=C2 pbc="F F F" -1969.92290580=T
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
Properties=species:S:1:pos:R:3 -1673.44350697=T 12805=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12806=T CC12CC1OCC=C2 -1777.60254872=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12807=T CC12NC1CCC=C2 Molecule=T pbc="F F F" -1846.66184831=T
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
Properties=species:S:1:pos:R:3 CC12OC1CCC=C2 pbc="F F F" Molecule=T -1785.90073393=T 12808=T
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
Properties=species:S:1:pos:R:3 OC12CC1CCC=C2 -1784.70846594=T Molecule=T pbc="F F F" 12809=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12810=T -1589.60259433=T 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
Properties=species:S:1:pos:R:3 12811=T CC12CC1CCCC2=T pbc="F F F" -2102.31234353=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC12CC1CCCO2=T -1911.19366708=T Molecule=T pbc="F F F" 12812=T
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
Properties=species:S:1:pos:R:3 CC12CC1CCOC2=T pbc="F F F" Molecule=T -1912.23470529=T 12813=T
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
Properties=species:S:1:pos:R:3 CC12CC1COCC2=T 12814=T -1910.82343650=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12815=T -1723.28470157=T Molecule=T pbc="F F F" CC12CC1COCO2=T
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
Properties=species:S:1:pos:R:3 CC12CC1OCCC2=T 12816=T Molecule=T -1911.06753768=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1718.74906313=T 12817=T Molecule=T CC12CC1OCCO2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1OCOC2=T Molecule=T 12818=T pbc="F F F" -1724.55289821=T
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
Properties=species:S:1:pos:R:3 CC12CCCCC1O2=T 12819=T -1922.17320026=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12820=T CC12CCOCC1N2=T Molecule=T -1788.94603739=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCOCC1O2=T pbc="F F F" Molecule=T 12821=T -1729.77754204=T
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
Properties=species:S:1:pos:R:3 CC12CN1CCOC2=T pbc="F F F" Molecule=T -1783.74837645=T 12822=T
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
Properties=species:S:1:pos:R:3 CC12COCCC1N2=T Molecule=T -1788.70821130=T pbc="F F F" 12823=T
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
Properties=species:S:1:pos:R:3 12824=T -1728.93981690=T Molecule=T pbc="F F F" CC12COCCC1O2=T
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
Properties=species:S:1:pos:R:3 OC12CC1CCCC2=T 12825=T Molecule=T pbc="F F F" -1916.06000301=T
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
Properties=species:S:1:pos:R:3 -1724.90932358=T 12826=T Molecule=T pbc="F F F" OC12CC1CCOC2=T
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
Properties=species:S:1:pos:R:3 -1724.11426909=T OC12CC1COCC2=T 12827=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12828=T Molecule=T -1724.30942453=T pbc="F F F" OC12CC1OCCC2=T
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
Properties=species:S:1:pos:R:3 OC12CC1OCOC2=T Molecule=T 12829=T pbc="F F F" -1536.69978103=T
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
Properties=species:S:1:pos:R:3 CC12CCC1=CCC2 12830=T Molecule=T pbc="F F F" -1959.13852806=T
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
Properties=species:S:1:pos:R:3 -1770.04670720=T CC12CCC1=CCO2 12831=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12832=T -1768.20998698=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12833=T Molecule=T CC12COC1=NCC2 pbc="F F F" -1658.60730060=T
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
Properties=species:S:1:pos:R:3 -1773.00039427=T Molecule=T OC12CCC1=CCC2 pbc="F F F" 12834=T
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
Properties=species:S:1:pos:R:3 OC12CNC1=NCC2 -1539.17907095=T Molecule=T pbc="F F F" 12835=T
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
Properties=species:S:1:pos:R:3 OC12COC1=NCC2 pbc="F F F" Molecule=T 12836=T -1470.21829034=T
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
Properties=species:S:1:pos:R:3 12837=T Molecule=T pbc="F F F" -1785.63153237=T 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
Properties=species:S:1:pos:R:3 -1970.66901455=T 12838=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1679.88426416=T 12839=T Molecule=T CC12CCC1N=CO2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1782.30133962=T 12840=T Molecule=T CC12COC1C=CC2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1784.74737153=T 12841=T Molecule=T OC12CCC1C=CC2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 12842=T OC12COC1C=CC2 Molecule=T pbc="F F F" -1595.18178102=T
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
Properties=species:S:1:pos:R:3 12843=T -1970.95390385=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1678.99194570=T Molecule=T CC12CCC1OC=N2 12844=T
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
Properties=species:S:1:pos:R:3 -1783.57832139=T Molecule=T CC12COC1CC=C2 pbc="F F F" 12845=T
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
Properties=species:S:1:pos:R:3 12846=T pbc="F F F" Molecule=T CC12OCC1CC=C2 -1785.13830993=T
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
Properties=species:S:1:pos:R:3 12847=T Molecule=T OC12CCC1CC=C2 pbc="F F F" -1787.00075803=T
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
Properties=species:S:1:pos:R:3 -1598.13044801=T 12848=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC12CCC1CCC2=T -2101.20729936=T 12849=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12850=T -1917.81075443=T Molecule=T pbc="F F F" CC12CCC1CCO2=T
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
Properties=species:S:1:pos:R:3 12851=T CC12CCC1COC2=T -1913.88380018=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCC1OCC2=T 12852=T Molecule=T -1915.36723256=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCC1OCO2=T -1731.76298200=T 12853=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCCC1CO2=T Molecule=T 12854=T pbc="F F F" -1919.73093341=T
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
Properties=species:S:1:pos:R:3 CC12CCOC1CO2=T 12855=T -1730.49541288=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1917.57418336=T CC12COC1CCC2=T Molecule=T pbc="F F F" 12856=T
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
Properties=species:S:1:pos:R:3 CC12COC1CCO2=T pbc="F F F" Molecule=T -1730.73637651=T 12857=T
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
Properties=species:S:1:pos:R:3 CC12COC1COC2=T 12858=T Molecule=T pbc="F F F" -1723.09080114=T
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
Properties=species:S:1:pos:R:3 12859=T -1728.53570081=T CC12COCC1CO2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12860=T -1918.33911741=T Molecule=T pbc="F F F" OC12CCC1CCC2=T
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
Properties=species:S:1:pos:R:3 OC12CCC1COC2=T 12861=T Molecule=T pbc="F F F" -1727.72684110=T
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
Properties=species:S:1:pos:R:3 OC12CCC1OCC2=T 12862=T Molecule=T pbc="F F F" -1729.14124744=T
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
Properties=species:S:1:pos:R:3 OC12COC1CCC2=T 12863=T Molecule=T pbc="F F F" -1728.12719214=T
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
Properties=species:S:1:pos:R:3 12864=T Molecule=T pbc="F F F" OC12COC1COC2=T -1536.78951489=T
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
Properties=species:S:1:pos:R:3 -1782.54544080=T Molecule=T 12865=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC12OC=NC1C2O Molecule=T pbc="F F F" 12866=T -1486.01709624=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1968.91261555=T CC1C2C=CCC12C 12867=T
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
Properties=species:S:1:pos:R:3 12868=T -1781.36070293=T Molecule=T CC1C2C=CCC12O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2N=COC12C 12869=T Molecule=T pbc="F F F" -1674.47513254=T
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
Properties=species:S:1:pos:R:3 OC1C2C=CCC12O Molecule=T pbc="F F F" -1594.51850351=T 12870=T
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
Properties=species:S:1:pos:R:3 CC12C=CCC1C2O Molecule=T pbc="F F F" 12871=T -1782.47076718=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1485.03378890=T Molecule=T 12872=T 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
Properties=species:S:1:pos:R:3 12873=T pbc="F F F" Molecule=T CC1C2CC=CC12C -1968.88939770=T
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
Properties=species:S:1:pos:R:3 12874=T Molecule=T -1781.00302253=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1C2OC=NC12C 12875=T Molecule=T pbc="F F F" -1673.52006313=T
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
Properties=species:S:1:pos:R:3 -1594.92387463=T 12876=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12877=T CC12CCCC1C2O=T Molecule=T pbc="F F F" -1914.70081750=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC12CCOC1C2O=T -1723.57900351=T 12878=T
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
Properties=species:S:1:pos:R:3 -1726.54649579=T pbc="F F F" Molecule=T CC12COCC1C2O=T 12879=T
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
Properties=species:S:1:pos:R:3 CC12OCCC1C2O=T pbc="F F F" Molecule=T -1726.03633059=T 12880=T
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
Properties=species:S:1:pos:R:3 -1533.95881967=T Molecule=T CC12OCOC1C2O=T pbc="F F F" 12881=T
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
Properties=species:S:1:pos:R:3 CC1C2CCCC12C=T 12882=T -2099.94914287=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1913.01971964=T CC1C2CCCC12O=T Molecule=T 12883=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2CCOC12C=T 12884=T -1911.71638247=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1912.58548308=T 12885=T CC1C2COCC12C=T pbc="F F F" Molecule=T
C      -0.16149947       1.56776330      -0.00796966 
C       0.02328980       0.06446480       0.05519526 
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C       1.68952517       0.12584632       2.02830970 
C       0.72545727      -0.68344899       1.17109100 
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H      -0.47878846      -2.47314315       1.04904195 
H       0.87622180      -2.59280660       2.18172123 
18
Properties=species:S:1:pos:R:3 12886=T CC1C2COCC12O=T -1724.39225578=T Molecule=T pbc="F F F"
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C       0.01754168       0.04924041       0.06140009 
C       1.34066700      -0.65957343      -0.19829110 
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O       2.54659771       0.85067795       1.15126652 
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C       0.73652197      -0.66405527       1.18122066 
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H       2.26955262      -0.57680272       2.66754818 
H       1.23088488       0.87238352       2.70518155 
H      -0.57022301      -1.61834993       2.22578273 
20
Properties=species:S:1:pos:R:3 12887=T -1909.49311642=T CC1C2OCCC12C=T pbc="F F F" Molecule=T
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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 
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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
Properties=species:S:1:pos:R:3 -1721.46555162=T CC1C2OCCC12O=T Molecule=T pbc="F F F" 12888=T
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
Properties=species:S:1:pos:R:3 CC1C2OCOC12C=T -1722.96969181=T Molecule=T pbc="F F F" 12889=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1784.17696542=T CN1C2COCC12C=T 12890=T
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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 
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H       1.33331931      -1.33939761      -0.95740529 
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H       2.50528613       1.19401301      -1.16387428 
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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
Properties=species:S:1:pos:R:3 -1727.43191165=T 12891=T Molecule=T OC1C2CCCC12O=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 OC1C2COCC12O=T -1537.81235532=T Molecule=T pbc="F F F" 12892=T
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 
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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
Properties=species:S:1:pos:R:3 OC1C2OCCC12O=T -1535.16301034=T Molecule=T pbc="F F F" 12893=T
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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 
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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
Properties=species:S:1:pos:R:3 12894=T CC12CCC1C2C#C=T Molecule=T pbc="F F F" -1801.44477099=T
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 
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H       2.11023042      -0.19560695      -0.35008404 
H       1.09538057      -3.44207328      -2.91695489 
17
Properties=species:S:1:pos:R:3 12895=T -1719.83151696=T Molecule=T pbc="F F F" CC12CCC1C2C#N=T
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
Properties=species:S:1:pos:R:3 12896=T Molecule=T -1675.38627629=T pbc="F F F" CC12CCN1C2C#C=T
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 
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H      -2.16356413      -0.34009794       0.28060718 
H      -1.53111548      -1.20730751      -1.14008650 
H      -1.08797524      -1.87322428       1.81445893 
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H       2.12022665      -0.20444091      -0.35006514 
H       1.24428276      -3.49732617      -2.88828122 
16
Properties=species:S:1:pos:R:3 12897=T Molecule=T CC12CCN1C2C#N=T pbc="F F F" -1592.30904267=T
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C      -0.02094675       0.02704431      -0.03390451 
C      -1.27532729      -0.84280050      -0.15421790 
C      -0.58517460      -1.80612691       0.84471542 
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C       1.20073090      -0.75763336      -0.37578451 
C       1.19564539      -1.83360240      -1.33274835 
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H       0.97710143       1.87793951       0.41167654 
H      -0.22160741       1.98366960      -0.89253208 
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H      -0.33884593      -2.80911809       0.48823405 
H       2.13957472      -0.21241490      -0.34483483 
16
Properties=species:S:1:pos:R:3 CC12CNC1C2C#N=T Molecule=T 12898=T pbc="F F F" -1588.36953822=T
C       0.00943093       1.56745658      -0.03288655 
C      -0.00493059       0.07051610       0.06410254 
C      -1.25985378      -0.81683548       0.06077525 
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C       0.57881786      -0.92749679       1.04566164 
C       1.20657769      -0.77965621      -0.32554406 
C       1.15886355      -1.81328074      -1.32433105 
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H       0.99677618       1.97109816       0.21233732 
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H       1.16038027      -0.81190983       1.95347788 
H       2.13198461      -0.21041376      -0.32535563 
16
Properties=species:S:1:pos:R:3 -1606.98648915=T 12899=T Molecule=T pbc="F F F" CC12COC1C2C#C=T
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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 
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H       2.12989986      -0.21735291      -0.32241222 
H       1.06868397      -3.41687954      -2.95405203 
15
Properties=species:S:1:pos:R:3 -1524.70368252=T CC12COC1C2C#N=T Molecule=T pbc="F F F" 12900=T
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C       0.00302577       0.06834733       0.05394795 
C      -1.22728770      -0.84260278       0.06797783 
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C       0.57024438      -0.93960026       1.01860431 
C       1.21516703      -0.78214276      -0.34858311 
C       1.15236140      -1.80806390      -1.35162979 
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H       1.12244369      -0.86960197       1.94922411 
H       2.14593680      -0.22179637      -0.33302755 
16
Properties=species:S:1:pos:R:3 pbc="F F F" -1609.66783711=T Molecule=T CC12OCC1C2C#C=T 12901=T
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C       0.03417070       0.02123178       0.09724815 
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C       0.64561831      -0.97982231       1.04754126 
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C       1.15843639      -1.81242684      -1.37293542 
C       1.10040683      -2.66433936      -2.22036297 
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H       2.15497200      -0.23130663      -0.34086144 
H       1.04429660      -3.40808247      -2.97581553 
15
Properties=species:S:1:pos:R:3 CC12OCC1C2C#N=T Molecule=T 12902=T pbc="F F F" -1527.45280150=T
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C       0.03520965       0.02142546       0.09930618 
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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
Properties=species:S:1:pos:R:3 12903=T pbc="F F F" Molecule=T NC12CNC1C2C#N=T -1466.63332874=T
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
Properties=species:S:1:pos:R:3 -1402.64807072=T NC12COC1C2C#N=T 12904=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12905=T Molecule=T -1614.01083014=T OC12CCC1C2C#C=T
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
Properties=species:S:1:pos:R:3 12906=T OC12CCC1C2C#N=T Molecule=T -1532.14970987=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12907=T OC12CNC1C2C#N=T Molecule=T pbc="F F F" -1400.24282692=T
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
Properties=species:S:1:pos:R:3 OC12COC1C2C#C=T Molecule=T pbc="F F F" -1418.30003940=T 12908=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1335.66582747=T 12909=T OC12COC1C2C#N=T
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
Properties=species:S:1:pos:R:3 12910=T -1775.24248560=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1659.41051272=T 12911=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12912=T CC12CCN1C2C=O Molecule=T -1648.95432244=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1582.12142644=T CC12COC1C2C=O 12913=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12914=T CC12OCC1C2C=O Molecule=T pbc="F F F" -1584.83791493=T
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
Properties=species:S:1:pos:R:3 OC12CCC1C2C=O Molecule=T 12915=T pbc="F F F" -1587.71128079=T
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
Properties=species:S:1:pos:R:3 CC12CCC1C2CO=T Molecule=T -1892.81454224=T pbc="F F F" 12917=T
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
Properties=species:S:1:pos:R:3 12918=T -1766.47743334=T CC12CCN1C2CO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12COC1C2CO=T 12919=T -1700.58329151=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12OCC1C2CO=T 12920=T Molecule=T pbc="F F F" -1703.13474501=T
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
Properties=species:S:1:pos:R:3 12921=T CCC1C2CCC12C=T Molecule=T pbc="F F F" -2081.41690572=T
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
Properties=species:S:1:pos:R:3 -1893.96288457=T 12922=T Molecule=T pbc="F F F" CCC1C2CCC12O=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 12923=T Molecule=T -1891.81617468=T CCC1C2COC12C=T
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
Properties=species:S:1:pos:R:3 -1889.22330555=T pbc="F F F" Molecule=T 12924=T CCC1C2OCC12C=T
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
Properties=species:S:1:pos:R:3 12925=T -1700.91147896=T Molecule=T CCC1C2OCC12O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1889.87842544=T Molecule=T pbc="F F F" COC1C2CCC12C=T 12926=T
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
Properties=species:S:1:pos:R:3 -1702.24305405=T COC1C2CCC12O=T Molecule=T pbc="F F F" 12927=T
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
Properties=species:S:1:pos:R:3 -1697.12571433=T 12928=T COC1C2COC12C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12929=T -1571.12495050=T Molecule=T COC1C2NCC12O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1695.52556519=T 12930=T Molecule=T COC1C2OCC12C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12931=T Molecule=T pbc="F F F" COC1C2OCC12O=T -1506.78389461=T
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
Properties=species:S:1:pos:R:3 12932=T -1705.22811660=T Molecule=T OCC1C2CCC12O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1512.02548120=T 12933=T Molecule=T pbc="F F F" OCC1C2OCC12O=T
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
Properties=species:S:1:pos:R:3 CC12COC1CC2=O -1598.64814332=T Molecule=T pbc="F F F" 12934=T
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
Properties=species:S:1:pos:R:3 CC12COC1NC2=O Molecule=T pbc="F F F" -1484.25881471=T 12935=T
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
Properties=species:S:1:pos:R:3 CC12COC1OC2=N 12936=T -1470.57220568=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12COC1OC2=O -1421.05857103=T Molecule=T 12937=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1785.51607063=T 12938=T Molecule=T CC1C2CC=OC12C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1595.92914480=T 12939=T Molecule=T pbc="F F F" CC1C2CC=OC12O=T
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
Properties=species:S:1:pos:R:3 CC1C2NC=OC12C=T -1672.67606289=T 12940=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1482.35808853=T 12941=T Molecule=T CC1C2NC=OC12O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1658.60541807=T 12942=T CC1C2OC=NC12C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12943=T pbc="F F F" Molecule=T CC1C2OC=NC12N=T -1536.77319964=T
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
Properties=species:S:1:pos:R:3 CC1C2OC=NC12O=T Molecule=T pbc="F F F" -1469.29334138=T 12944=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1C2OC=OC12C=T 12945=T -1608.96816405=T
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
Properties=species:S:1:pos:R:3 -1486.92823999=T CC1C2OC=OC12N=T Molecule=T 12946=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1418.92127378=T 12947=T CC1C2OC=OC12O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1658.88465978=T 12948=T Molecule=T CC1N2CC=OC12C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1655.10705278=T CN1C2CC=OC12C=T 12949=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12950=T NC12COC1NC2=O Molecule=T pbc="F F F" -1362.19065272=T
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
Properties=species:S:1:pos:R:3 -1348.82156348=T Molecule=T 12951=T pbc="F F F" NC12COC1OC2=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T NC12COC1OC2=O 12952=T -1299.15669905=T
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
Properties=species:S:1:pos:R:3 NC1C2NC=NC12O=T -1412.09585328=T Molecule=T pbc="F F F" 12953=T
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
Properties=species:S:1:pos:R:3 12954=T NC1C2OC=NC12N=T Molecule=T -1413.08229817=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12955=T pbc="F F F" Molecule=T -1363.37037052=T NC1C2OC=OC12N=T
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
Properties=species:S:1:pos:R:3 12956=T -1412.18433212=T Molecule=T OC1C2CC=OC12O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2NC=NC12O=T 12957=T Molecule=T pbc="F F F" -1346.91079715=T
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
Properties=species:S:1:pos:R:3 12958=T Molecule=T pbc="F F F" -1293.89565966=T OC1C2NC=OC12O=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC1C2OC=NC12O=T Molecule=T 12959=T -1279.95114424=T
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
Properties=species:S:1:pos:R:3 -1230.13316750=T pbc="F F F" Molecule=T 12960=T OC1C2OC=OC12O=T
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
Properties=species:S:1:pos:R:3 12961=T pbc="F F F" Molecule=T -1714.73614007=T CC12COC1CC2O=T
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
Properties=species:S:1:pos:R:3 CC1C2CCCC12C=T -2081.07177551=T Molecule=T pbc="F F F" 12962=T
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
Properties=species:S:1:pos:R:3 CC1C2CCCC12O=T -1894.13231213=T Molecule=T pbc="F F F" 12963=T
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
Properties=species:S:1:pos:R:3 12964=T -1896.91406161=T CC1C2CCOC12C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 12965=T CC1C2CCOC12O=T -1709.88674690=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1C2OCCC12C=T 12966=T Molecule=T pbc="F F F" -1892.24413614=T
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
Properties=species:S:1:pos:R:3 CC1C2OCCC12O=T 12967=T Molecule=T pbc="F F F" -1704.04337872=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 12968=T CC1CC2COC12C=T -1896.44719456=T
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
Properties=species:S:1:pos:R:3 12969=T CC1CC2COC12O=T -1709.53471408=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1N2CCOC12C=T -1771.63618868=T Molecule=T pbc="F F F" 12970=T
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
Properties=species:S:1:pos:R:3 -1706.94309998=T Molecule=T CC1OC2COC12C=T pbc="F F F" 12971=T
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
Properties=species:S:1:pos:R:3 -1518.34261903=T 12972=T Molecule=T pbc="F F F" CC1OC2COC12O=T
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
Properties=species:S:1:pos:R:3 -1768.51997666=T Molecule=T 12973=T pbc="F F F" CN1C2CCOC12C=T
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
Properties=species:S:1:pos:R:3 OC1C2CCOC12O=T 12974=T Molecule=T -1526.81211433=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1672.73316625=T 12975=T Molecule=T CC12CC1C=CC2=O pbc="F F F"
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 
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H       1.93805858      -2.68871069       0.99650935 
H       1.60504917      -2.60168914      -1.61169180 
15
Properties=species:S:1:pos:R:3 12976=T CC12CN1C=CC2=O Molecule=T pbc="F F F" -1548.64254125=T
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 
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H      -1.05863728       1.85065775       0.10645235 
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H      -0.15473019      -1.72670840       1.38540344 
H       2.02016034      -2.53587162      -0.68850857 
H      -0.15717636      -2.58115508      -2.23071487 
15
Properties=species:S:1:pos:R:3 12977=T -1544.60075276=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC12OC1C=CC2=O pbc="F F F" Molecule=T -1480.75668436=T 12978=T
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
Properties=species:S:1:pos:R:3 -1484.22053663=T OC12CC1C=CC2=O Molecule=T pbc="F F F" 12979=T
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
Properties=species:S:1:pos:R:3 CC12CC1CCC2=O -1805.11381886=T Molecule=T pbc="F F F" 12980=T
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
Properties=species:S:1:pos:R:3 -1697.56936353=T CC12CC1CNC2=O Molecule=T pbc="F F F" 12981=T
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
Properties=species:S:1:pos:R:3 CC12CC1COC2=N -1681.47625569=T Molecule=T 12982=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1630.80549357=T 12983=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC12CC1OCC2=O -1610.19243503=T 12984=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1676.96383509=T 12985=T CC12CN1CCC2=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 12986=T -1680.52620635=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12987=T CC12NC1CNC2=O Molecule=T pbc="F F F" -1571.94196783=T
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
Properties=species:S:1:pos:R:3 -1555.89906075=T Molecule=T CC12NC1COC2=N pbc="F F F" 12988=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1504.43951923=T Molecule=T CC12NC1COC2=O 12989=T
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
Properties=species:S:1:pos:R:3 12990=T CC12OC1CCC2=O Molecule=T pbc="F F F" -1618.72781882=T
C      -0.29751956       1.49071228       0.07190349 
C       0.12735988       0.05692645      -0.00981696 
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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 
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H      -0.64256102       1.73243402       1.07976152 
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H       1.42754717      -2.82388415       1.00790103 
H       2.09510455      -2.08958624      -1.65362639 
H       0.49138544      -2.67728139      -1.21822225 
15
Properties=species:S:1:pos:R:3 12991=T Molecule=T -1509.82543300=T pbc="F F F" 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 
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C       0.44748956      -0.64317525      -1.30726108 
O       0.15673707      -0.25779556      -2.41810166 
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H       0.97031608      -2.93575950       0.80005760 
H       1.29967565      -2.49248208      -1.68561616 
15
Properties=species:S:1:pos:R:3 CC12OC1COC2=N 12992=T Molecule=T pbc="F F F" -1493.89861517=T
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 
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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
Properties=species:S:1:pos:R:3 CC12OC1COC2=O 12993=T Molecule=T pbc="F F F" -1441.76638351=T
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 
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H       2.48447179      -1.91229635       0.49783506 
H       1.03321075      -2.92385334       0.75027059 
15
Properties=species:S:1:pos:R:3 12994=T Molecule=T NC12CC1COC2=O pbc="F F F" -1508.54594120=T
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 
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C       0.91434321      -0.64859490       0.89602237 
O       1.98461782      -0.23871425       1.24560321 
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H       0.75815213       1.78428660      -0.52210757 
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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
Properties=species:S:1:pos:R:3 OC12CC1CCC2=O -1617.98673014=T Molecule=T 12995=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC12CC1CNC2=O 12996=T -1509.97352524=T
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
Properties=species:S:1:pos:R:3 OC12CC1COC2=N -1494.01784197=T Molecule=T pbc="F F F" 12997=T
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
Properties=species:S:1:pos:R:3 12998=T -1442.13724160=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 12999=T OC12CC1NCC2=O Molecule=T -1487.53817919=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1421.29890715=T OC12CC1OCC2=O Molecule=T 13000=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1559.16775757=T 13001=T CC12OC1CN=C2N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1972.72285305=T CC1=CCC2CC12C Molecule=T pbc="F F F" 13002=T
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
Properties=species:S:1:pos:R:3 CC1=CCC2CC12O Molecule=T pbc="F F F" 13003=T -1785.25565420=T
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
Properties=species:S:1:pos:R:3 13004=T -1848.15845839=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13005=T CC1=CCC2OC12C Molecule=T -1787.44503474=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1781.96813209=T 13006=T Molecule=T CC12CC1C=CC2O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13007=T Molecule=T -1659.30509113=T 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
Properties=species:S:1:pos:R:3 -1596.95575029=T Molecule=T 13008=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13009=T CC1C=CC2CC12C Molecule=T pbc="F F F" -1968.68608463=T
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
Properties=species:S:1:pos:R:3 CC1C=CC2CC12O Molecule=T pbc="F F F" 13010=T -1781.03439800=T
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
Properties=species:S:1:pos:R:3 -1844.48690049=T CC1C=CC2NC12C Molecule=T pbc="F F F" 13011=T
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
Properties=species:S:1:pos:R:3 13012=T CC1C=CC2OC12C Molecule=T -1783.68562551=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1594.16709821=T pbc="F F F" Molecule=T 13013=T 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
Properties=species:S:1:pos:R:3 -1917.32317958=T 13014=T Molecule=T pbc="F F F" CC12CC1CCC2O=T
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
Properties=species:S:1:pos:R:3 CC12CC1OCC2O=T 13015=T Molecule=T -1723.69383774=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13016=T CC12CN1CCC2O=T Molecule=T -1789.41478696=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13017=T pbc="F F F" Molecule=T CC12NC1CCC2O=T -1796.21196953=T
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
Properties=species:S:1:pos:R:3 -1734.93817992=T CC12OC1CCC2O=T Molecule=T pbc="F F F" 13018=T
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
Properties=species:S:1:pos:R:3 CC1CCC2CC12C=T Molecule=T -2103.29878842=T pbc="F F F" 13019=T
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
Properties=species:S:1:pos:R:3 CC1CCC2CC12O=T 13020=T Molecule=T pbc="F F F" -1916.18362238=T
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
Properties=species:S:1:pos:R:3 -1921.15035983=T 13021=T Molecule=T CC1CCC2OC12C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13022=T Molecule=T pbc="F F F" CC1COC2CC12C=T -1910.68475690=T
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
Properties=species:S:1:pos:R:3 13023=T CC1COC2CC12O=T Molecule=T pbc="F F F" -1722.65279953=T
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
Properties=species:S:1:pos:R:3 -1916.49172953=T CC1OCC2CC12C=T Molecule=T pbc="F F F" 13024=T
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
Properties=species:S:1:pos:R:3 CC1OCC2CC12O=T Molecule=T pbc="F F F" 13025=T -1728.16860777=T
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
Properties=species:S:1:pos:R:3 -1792.06726949=T Molecule=T 13026=T pbc="F F F" CC1OCC2NC12C=T
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
Properties=species:S:1:pos:R:3 CC1OCC2OC12C=T 13027=T Molecule=T pbc="F F F" -1731.06958404=T
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
Properties=species:S:1:pos:R:3 -1729.55916875=T OC1CCC2CC12O=T 13028=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1534.89569131=T OC1COC2CC12O=T 13029=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13030=T N=C1OCC1CC#C Molecule=T pbc="F F F" -1517.61031548=T
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
Properties=species:S:1:pos:R:3 -1434.69121424=T Molecule=T 13031=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1639.41617851=T pbc="F F F" Molecule=T O=C1CCC1CC#C 13032=T
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
Properties=species:S:1:pos:R:3 -1557.04552055=T Molecule=T pbc="F F F" O=C1CCC1CC#N 13033=T
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
Properties=species:S:1:pos:R:3 13034=T -1532.03048308=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13035=T pbc="F F F" Molecule=T O=C1CCN1CC#N -1448.53595566=T
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
Properties=species:S:1:pos:R:3 -1514.11697026=T 13036=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1431.95590047=T 13037=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13038=T pbc="F F F" Molecule=T O=C1COC1CC#C -1448.63133710=T
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
Properties=species:S:1:pos:R:3 -1365.59049902=T pbc="F F F" Molecule=T 13039=T 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
Properties=species:S:1:pos:R:3 13040=T Molecule=T pbc="F F F" O=C1NCC1CC#C -1532.85189297=T
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
Properties=species:S:1:pos:R:3 13041=T -1450.14363492=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 13042=T Molecule=T O=C1OCC1CC#C -1468.74176056=T
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
Properties=species:S:1:pos:R:3 -1385.12926136=T 13043=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1493.57419278=T Molecule=T 13044=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13045=T N=C1OCC1NC=O Molecule=T pbc="F F F" -1389.16916732=T
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
Properties=species:S:1:pos:R:3 N=C1OCC1OC=O Molecule=T -1316.59644221=T pbc="F F F" 13046=T
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
Properties=species:S:1:pos:R:3 N=COC1CCC1=O Molecule=T pbc="F F F" 13047=T -1489.37929198=T
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
Properties=species:S:1:pos:R:3 -1382.61106586=T 13048=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13049=T -1367.25716417=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1316.80038279=T 13050=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1615.13971968=T 13051=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13052=T -1508.86220597=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13053=T -1444.03671276=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1488.42736011=T Molecule=T O=CCC1NCC1=O 13054=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1423.46193229=T O=CCC1OCC1=O 13055=T
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
Properties=species:S:1:pos:R:3 13056=T Molecule=T pbc="F F F" O=CCN1CCC1=O -1508.05522879=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1511.42432713=T Molecule=T 13057=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 13058=T Molecule=T O=CNC1CNC1=O -1404.24006224=T
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
Properties=species:S:1:pos:R:3 -1339.18866563=T 13059=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1439.07311286=T Molecule=T pbc="F F F" O=COC1CCC1=O 13060=T
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
Properties=species:S:1:pos:R:3 -1332.03694021=T pbc="F F F" Molecule=T O=COC1CNC1=O 13061=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13062=T O=COC1COC1=O -1266.19488166=T
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
Properties=species:S:1:pos:R:3 CC#CC1CCC1=O 13063=T Molecule=T -1646.93687949=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13064=T Molecule=T CC#CC1CNC1=O -1540.40836200=T
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
Properties=species:S:1:pos:R:3 -1524.38992778=T CC#CC1COC1=N 13065=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1475.80061458=T 13066=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13067=T CC#CC1NCC1=O Molecule=T pbc="F F F" -1518.40348745=T
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
Properties=species:S:1:pos:R:3 CC#CC1OCC1=O Molecule=T -1453.68529836=T pbc="F F F" 13068=T
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
Properties=species:S:1:pos:R:3 -1947.29805189=T pbc="F F F" Molecule=T CC#CC1CCC1C=T 13069=T
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
Properties=species:S:1:pos:R:3 13070=T -1763.39259679=T Molecule=T CC#CC1CCC1O=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 13071=T CC#CC1COC1C=T Molecule=T -1759.83650063=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC#CC1OCC1C=T Molecule=T 13072=T pbc="F F F" -1757.37478098=T
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
Properties=species:S:1:pos:R:3 13073=T Molecule=T pbc="F F F" CC#CC1OCC1O=T -1568.37583152=T
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
Properties=species:S:1:pos:R:3 13074=T Molecule=T pbc="F F F" CC1CCC1CC#C=T -1939.34311435=T
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
Properties=species:S:1:pos:R:3 -1857.89991539=T Molecule=T 13075=T pbc="F F F" CC1CCC1CC#N=T
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
Properties=species:S:1:pos:R:3 CC1CCN1CC#N=T pbc="F F F" Molecule=T -1728.81494252=T 13076=T
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
Properties=species:S:1:pos:R:3 -1751.13231678=T CC1COC1CC#C=T Molecule=T pbc="F F F" 13077=T
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
Properties=species:S:1:pos:R:3 13078=T Molecule=T -1669.20279798=T pbc="F F F" CC1COC1CC#N=T
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
Properties=species:S:1:pos:R:3 13079=T CC1OCC1CC#C=T Molecule=T pbc="F F F" -1752.10244642=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13080=T -1670.01354022=T CC1OCC1CC#N=T
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
Properties=species:S:1:pos:R:3 CN1CCC1CC#N=T 13081=T Molecule=T pbc="F F F" -1732.99164554=T
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
Properties=species:S:1:pos:R:3 OC1CCC1CC#C=T Molecule=T -1753.94669675=T pbc="F F F" 13082=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1672.80909490=T 13083=T OC1CCC1CC#N=T
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
Properties=species:S:1:pos:R:3 13084=T -1548.20893221=T Molecule=T OC1CNC1CC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13085=T -1564.46268247=T Molecule=T pbc="F F F" OC1COC1CC#C=T
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
Properties=species:S:1:pos:R:3 -1482.78856002=T OC1COC1CC#N=T 13086=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCC1CC=O 13087=T Molecule=T -1914.24399061=T pbc="F F F"
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 
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H       1.08171285      -0.93372496       4.04867428 
19
Properties=species:S:1:pos:R:3 13088=T Molecule=T CC1CCC1NC=O pbc="F F F" -1812.15635763=T
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H       0.68174413      -1.60587145       1.47126493 
H       1.47727948       1.07336603       2.40361195 
H       1.01201292       0.33885456       4.46868583 
18
Properties=species:S:1:pos:R:3 13089=T -1743.41018526=T Molecule=T pbc="F F F" CC1CCC1OC=O
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C       0.06391337      -0.01795942       0.07634072 
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C       2.15170585      -0.61582005       0.34779447 
C       0.89779711      -0.62281311       1.24263996 
O       0.98348916       0.14691763       2.43852514 
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H       2.73957685       0.28874445       0.51974333 
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H       0.26417898      -1.46159331       3.48066078 
19
Properties=species:S:1:pos:R:3 CC1CCN1CC=O -1787.54229870=T Molecule=T pbc="F F F" 13090=T
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C      -0.00386397       0.06764772      -0.00336833 
C       1.07912494      -0.57445585      -0.91549740 
C       1.98831548      -0.60705064       0.33584547 
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C       0.88758701       0.38237962       2.38569583 
C       1.40402849      -0.48235498       3.52757522 
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H       2.70718554       0.22791516       0.36545258 
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H      -0.12453367       0.69812009       2.68067134 
H       1.03884616      -1.53337870       3.47815051 
18
Properties=species:S:1:pos:R:3 -1726.48876492=T Molecule=T pbc="F F F" CC1COC1CC=O 13091=T
C      -0.20581894       1.57617239      -0.14364092 
C      -0.04326029       0.06829416      -0.01519886 
C       1.15898165      -0.58150032      -0.73790200 
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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 
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H       0.27293052       0.87623773       2.89136579 
H       2.79925729      -0.91436544       2.94292331 
18
Properties=species:S:1:pos:R:3 13092=T pbc="F F F" Molecule=T -1726.13108452=T CC1OCC1CC=O
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C       0.69882699      -0.54703232       1.26946906 
C       1.13443126       0.40529373       2.38925076 
C       1.86615782      -0.33045301       3.49010760 
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H       0.28010603       0.92348686       2.83427813 
H       2.74397420      -0.92581078       3.14505728 
17
Properties=species:S:1:pos:R:3 CC1OCC1NC=O -1623.88720168=T Molecule=T 13093=T pbc="F F F"
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H       1.74687829       1.05154413       2.22427052 
H       1.26782608       0.56061636       4.36309376 
17
Properties=species:S:1:pos:R:3 -1604.03029204=T 13094=T Molecule=T CC1OCC1OC=N pbc="F F F"
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C       0.12603145      -0.02505605       0.12075830 
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C       0.99817505      -0.71659338       1.20700841 
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C       0.87793055      -0.16585616       3.50905041 
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H       0.59941964      -1.66961307       1.56874718 
H       0.25614492      -1.07211003       3.53072122 
H       0.67353185       0.25487424       5.32110528 
16
Properties=species:S:1:pos:R:3 CC1OCC1OC=O 13095=T Molecule=T pbc="F F F" -1554.19035246=T
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C       0.80825914      -0.19199078       3.55992117 
O       1.01130729       0.47496199       4.52696180 
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H       0.29009231      -1.17091405       3.56709417 
18
Properties=species:S:1:pos:R:3 13096=T -1729.17199541=T Molecule=T pbc="F F F" OC1CCC1CC=O
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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 
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H      -2.22242523       0.82371150      -1.29535816 
H      -3.98894211      -0.95245977      -1.14040753 
17
Properties=species:S:1:pos:R:3 13097=T -1626.98333340=T Molecule=T pbc="F F F" OC1CCC1NC=O
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C      -1.23735660      -0.63740064       1.70935935 
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N      -2.53207874       0.16391546      -0.39328808 
C      -3.54784947      -0.38683898      -1.10975092 
O      -3.71077156      -1.57435959      -1.29890776 
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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
Properties=species:S:1:pos:R:3 -1607.74326557=T OC1CCC1OC=N Molecule=T pbc="F F F" 13098=T
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C      -0.12538701      -0.20346122      -0.05688641 
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C      -1.47038657      -0.95980435       0.19117424 
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C      -3.15302555       0.09226531      -1.09668134 
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H      -2.86571850      -0.68651831      -1.81526822 
H      -4.34347572       0.98128299      -2.23518878 
16
Properties=species:S:1:pos:R:3 -1557.56949095=T Molecule=T OC1CCC1OC=O pbc="F F F" 13099=T
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C      -0.06029428      -0.19772135      -0.02595972 
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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 
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H      -2.89232088      -0.61616405      -1.82398610 
16
Properties=species:S:1:pos:R:3 13100=T OC1COC1CC=O Molecule=T -1539.60138482=T pbc="F F F"
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H      -3.87736412      -0.87756000       0.96485997 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13101=T -1569.54739170=T CN=CN1CCC1=O
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C      -0.99678659      -0.65399823      -0.02984820 
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C      -2.12408402      -2.97691190      -0.15224048 
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C      -0.02864015      -3.04435624       0.14878206 
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H      -0.98167188      -4.78325861      -0.85808025 
18
Properties=species:S:1:pos:R:3 -1675.40384655=T CCN=C1NCC1O Molecule=T pbc="F F F" 13102=T
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C      -1.82477195      -1.05341465      -1.50569981 
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C      -2.28499806      -3.00067269      -2.11212970 
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H      -3.68787704      -1.17265091       0.03418445 
19
Properties=species:S:1:pos:R:3 -1800.91076043=T CCN=C1OCC1C Molecule=T pbc="F F F" 13103=T
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 
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H       1.16412198      -3.57273013      -2.25876308 
H       2.83768960      -4.00384241      -2.65593923 
18
Properties=species:S:1:pos:R:3 13104=T -1677.73002416=T Molecule=T pbc="F F F" CCN=C1OCC1N
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C       0.39150804       0.51731522      -0.30842612 
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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 
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H      -1.51804523      -0.28629294       0.33547768 
H      -0.18004325      -0.64671802       1.43576886 
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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
Properties=species:S:1:pos:R:3 13105=T CCN=C1OCC1O Molecule=T pbc="F F F" -1611.74363843=T
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
Properties=species:S:1:pos:R:3 -1924.34438302=T 13106=T Molecule=T CCCC1CCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1818.24194446=T 13107=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13108=T pbc="F F F" Molecule=T -1803.25011573=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13109=T CCCC1COC1=O -1754.38532587=T
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
Properties=species:S:1:pos:R:3 CCCC1NCC1=O -1798.00852914=T 13110=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1733.80364280=T 13111=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13112=T Molecule=T CCCN1CCC1=O pbc="F F F" -1818.03235629=T
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
Properties=species:S:1:pos:R:3 13113=T -1675.49358041=T CCNC1COC1=N Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 Molecule=T -1626.27864026=T CCNC1COC1=O pbc="F F F" 13114=T
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
Properties=species:S:1:pos:R:3 -1732.73060161=T pbc="F F F" Molecule=T CCOC1CCC1=O 13115=T
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
Properties=species:S:1:pos:R:3 -1626.10105508=T CCOC1CNC1=O Molecule=T 13116=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1611.17448734=T 13117=T CCOC1COC1=N Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1COC1=O 13118=T Molecule=T -1561.42428162=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1728.56331122=T 13119=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 COCC1CNC1=O Molecule=T pbc="F F F" 13120=T -1622.84302592=T
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
Properties=species:S:1:pos:R:3 -1607.38244762=T COCC1COC1=N Molecule=T pbc="F F F" 13121=T
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
Properties=species:S:1:pos:R:3 13122=T COCC1COC1=O Molecule=T -1558.45553432=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1603.22394237=T Molecule=T 13123=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13124=T -1537.77658728=T Molecule=T COCC1OCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1735.02603124=T 13125=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13126=T -1629.02901427=T OCCC1CNC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13127=T OCCC1COC1=N -1613.96313942=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCCC1COC1=O Molecule=T -1564.88938891=T 13128=T
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
Properties=species:S:1:pos:R:3 -1608.64311415=T Molecule=T OCCC1NCC1=O pbc="F F F" 13129=T
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
Properties=species:S:1:pos:R:3 -1544.08431247=T OCCC1OCC1=O Molecule=T 13130=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCN1CCC1=O -1629.55612222=T 13131=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CCC1CCO=T -2032.68954043=T Molecule=T pbc="F F F" 13132=T
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
Properties=species:S:1:pos:R:3 CC1COC1CCO=T -1846.12846526=T Molecule=T pbc="F F F" 13133=T
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
Properties=species:S:1:pos:R:3 CC1OCC1CCO=T 13134=T Molecule=T pbc="F F F" -1845.75070456=T
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
Properties=species:S:1:pos:R:3 13135=T CCCC1CCC1C=T -2221.96082900=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCC1CCC1O=T 13136=T Molecule=T -2036.95409479=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1COC1C=T 13137=T Molecule=T -2035.25166160=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1OCC1C=T pbc="F F F" Molecule=T 13138=T -2035.53592339=T
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
Properties=species:S:1:pos:R:3 CCCC1OCC1O=T 13139=T Molecule=T pbc="F F F" -1848.54437672=T
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
Properties=species:S:1:pos:R:3 13140=T CCOC1CCC1C=T -2034.61160194=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CCC1O=T 13141=T Molecule=T pbc="F F F" -1849.88159939=T
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
Properties=species:S:1:pos:R:3 -1846.54638657=T CCOC1COC1C=T 13142=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1CCC1C=T -2028.43000616=T Molecule=T 13143=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1CCC1O=T 13144=T -1842.88235878=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1841.39390632=T COCC1COC1C=T Molecule=T 13145=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1OCC1C=T pbc="F F F" Molecule=T -1840.82663776=T 13146=T
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
Properties=species:S:1:pos:R:3 COCC1OCC1O=T -1652.95281277=T Molecule=T pbc="F F F" 13147=T
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
Properties=species:S:1:pos:R:3 13148=T OCCC1CCC1O=T Molecule=T pbc="F F F" -1847.67025602=T
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
Properties=species:S:1:pos:R:3 13149=T OCCC1OCC1O=T pbc="F F F" -1659.31701381=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1490.71588715=T N=CC#NN1CCC1 Molecule=T pbc="F F F" 13150=T
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
Properties=species:S:1:pos:R:3 -1635.68500720=T pbc="F F F" Molecule=T O=CC#CC1CCC1 13151=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1443.88234544=T Molecule=T 13152=T O=CC#CC1CCO1
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
Properties=species:S:1:pos:R:3 13153=T -1443.48764198=T Molecule=T pbc="F F F" O=CC#CC1COC1
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
Properties=species:S:1:pos:R:3 13154=T Molecule=T pbc="F F F" O=CC#CN1CCC1 -1526.28312385=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13155=T Molecule=T -1549.06987520=T O=CC#NC1CCC1
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
Properties=species:S:1:pos:R:3 13156=T -1424.00723802=T pbc="F F F" O=CC#NC1CCN1 Molecule=T
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
Properties=species:S:1:pos:R:3 13157=T -1356.50416191=T Molecule=T pbc="F F F" O=CC#NC1CCO1
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
Properties=species:S:1:pos:R:3 -1355.77938848=T Molecule=T pbc="F F F" O=CC#NC1COC1 13158=T
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
Properties=species:S:1:pos:R:3 O=CC#NN1CCC1 pbc="F F F" Molecule=T -1440.75044568=T 13159=T
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
Properties=species:S:1:pos:R:3 13160=T N=CC=ON1CCC1 Molecule=T pbc="F F F" -1553.41224072=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13161=T Molecule=T -1609.40051808=T O=CC=OC1CCC1
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
Properties=species:S:1:pos:R:3 13162=T -1416.99544722=T Molecule=T pbc="F F F" O=CC=OC1CCO1
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
Properties=species:S:1:pos:R:3 13163=T -1417.05568813=T Molecule=T pbc="F F F" O=CC=OC1COC1
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1501.66655489=T Molecule=T O=CC=ON1CCC1 13164=T
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
Properties=species:S:1:pos:R:3 -1939.69389215=T Molecule=T pbc="F F F" CCC#CC1CCC1=T 13165=T
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
Properties=species:S:1:pos:R:3 13166=T CCC#CC1CCO1=T Molecule=T pbc="F F F" -1752.04722559=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC#CC1COC1=T Molecule=T 13167=T -1748.70385514=T
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
Properties=species:S:1:pos:R:3 13168=T -1858.36740994=T Molecule=T pbc="F F F" CCC#NC1CCC1=T
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
Properties=species:S:1:pos:R:3 -1670.49546749=T 13169=T Molecule=T pbc="F F F" CCC#NC1CCO1=T
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
Properties=species:S:1:pos:R:3 13170=T Molecule=T pbc="F F F" -1666.51391991=T CCC#NC1COC1=T
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
Properties=species:S:1:pos:R:3 13171=T -1730.97357509=T Molecule=T pbc="F F F" CCC#NN1CCC1=T
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
Properties=species:S:1:pos:R:3 -1733.23072665=T 13172=T Molecule=T pbc="F F F" NCC#NC1CCC1=T
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
Properties=species:S:1:pos:R:3 -1547.41576024=T 13173=T Molecule=T NCC#NC1CCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1543.35577397=T Molecule=T 13174=T NCC#NC1COC1=T
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
Properties=species:S:1:pos:R:3 13175=T OCC#CC1CCC1=T -1751.73598089=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1562.60399942=T Molecule=T pbc="F F F" OCC#CC1CCO1=T 13176=T
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
Properties=species:S:1:pos:R:3 -1560.37132073=T pbc="F F F" Molecule=T OCC#CC1COC1=T 13177=T
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
Properties=species:S:1:pos:R:3 13178=T OCC#NC1CCC1=T Molecule=T pbc="F F F" -1668.57403349=T
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
Properties=species:S:1:pos:R:3 13179=T -1478.87917603=T OCC#NC1CCO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1476.65528247=T 13180=T OCC#NC1COC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=OC1CCC1=T Molecule=T 13181=T pbc="F F F" -1914.56402044=T
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
Properties=species:S:1:pos:R:3 CCC=OC1CCO1=T -1726.87593826=T Molecule=T pbc="F F F" 13182=T
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
Properties=species:S:1:pos:R:3 CCC=OC1COC1=T Molecule=T -1723.10837141=T pbc="F F F" 13183=T
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
Properties=species:S:1:pos:R:3 13184=T -1787.58559686=T CCC=ON1CCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13185=T CNC=OC1CCC1=T Molecule=T pbc="F F F" -1807.70857051=T
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
Properties=species:S:1:pos:R:3 -1613.14549459=T 13186=T Molecule=T pbc="F F F" CNC=OC1COC1=T
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
Properties=species:S:1:pos:R:3 -1731.56029645=T OCC=OC1CCC1=T 13187=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC=OC1CCO1=T 13188=T -1542.80482066=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCC=OC1COC1=T -1539.53110376=T Molecule=T 13189=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=OC1CCC1=T -1922.62877214=T 13190=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=OC1CCO1=T 13191=T Molecule=T -1733.01862845=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=OC1COC1=T 13192=T Molecule=T pbc="F F F" -1730.74892670=T
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
Properties=species:S:1:pos:R:3 13193=T CCC=ON1CCC1=T Molecule=T pbc="F F F" -1812.98906269=T
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
Properties=species:S:1:pos:R:3 -1814.62058731=T CNC=OC1CCC1=T Molecule=T pbc="F F F" 13194=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1627.71438193=T 13195=T CNC=OC1CCO1=T
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
Properties=species:S:1:pos:R:3 -1622.86310622=T Molecule=T 13196=T pbc="F F F" CNC=OC1COC1=T
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
Properties=species:S:1:pos:R:3 13197=T -1698.35563289=T CNC=ON1CCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1748.43339856=T COC=OC1CCC1=T 13198=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13199=T COC=OC1CCN1=T Molecule=T pbc="F F F" -1623.30173534=T
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
Properties=species:S:1:pos:R:3 -1556.29941179=T COC=OC1CCO1=T Molecule=T pbc="F F F" 13200=T
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
Properties=species:S:1:pos:R:3 COC=OC1COC1=T Molecule=T pbc="F F F" 13201=T -1556.39416572=T
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
Properties=species:S:1:pos:R:3 -1634.17710195=T Molecule=T 13202=T pbc="F F F" COC=ON1CCC1=T
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
Properties=species:S:1:pos:R:3 -1735.89952442=T 13203=T Molecule=T pbc="F F F" OCC=OC1CCC1=T
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
Properties=species:S:1:pos:R:3 OCC=OC1CCO1=T 13204=T Molecule=T pbc="F F F" -1545.69701180=T
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
Properties=species:S:1:pos:R:3 OCC=OC1COC1=T 13205=T -1543.41664239=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13206=T OCC=ON1CCC1=T -1626.57858979=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 13207=T CCCOC1CCC1=T Molecule=T -2033.50028267=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC1CCO1=T -1846.60474495=T Molecule=T pbc="F F F" 13208=T
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
Properties=species:S:1:pos:R:3 CCCOC1COC1=T -1842.74054164=T Molecule=T pbc="F F F" 13209=T
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
Properties=species:S:1:pos:R:3 13210=T -2221.71484529=T CCCCC1CCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2033.75191396=T 13211=T Molecule=T CCCCC1CCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC1COC1=T 13212=T Molecule=T -2031.10884408=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC1CCC1=T 13213=T Molecule=T pbc="F F F" -2036.77650961=T
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
Properties=species:S:1:pos:R:3 CCCOC1CCO1=T 13214=T -1852.01387657=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOC1COC1=T -1846.02994627=T Molecule=T 13215=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2030.63632945=T COCCC1CCC1=T pbc="F F F" 13216=T Molecule=T
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
Properties=species:S:1:pos:R:3 COCCC1CCO1=T -1842.77756469=T Molecule=T pbc="F F F" 13217=T
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
Properties=species:S:1:pos:R:3 13218=T COCCC1COC1=T -1839.55906863=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCCOC1CCC1=T 13219=T Molecule=T pbc="F F F" -1849.70150418=T
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
Properties=species:S:1:pos:R:3 13220=T -1664.71171271=T OCCOC1CCO1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 13221=T -1656.53024426=T OCCOC1COC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C#CC#CC1CCC1=T 13222=T Molecule=T pbc="F F F" -1669.01266261=T
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
Properties=species:S:1:pos:R:3 -1477.08575397=T 13223=T Molecule=T pbc="F F F" C#CC#CC1CCO1=T
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
Properties=species:S:1:pos:R:3 C#CC#CC1COC1=T Molecule=T 13224=T pbc="F F F" -1476.89750113=T
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
Properties=species:S:1:pos:R:3 -1582.64727937=T 13225=T Molecule=T pbc="F F F" N#CC#CC1CCC1=T
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
Properties=species:S:1:pos:R:3 N#CC#CC1CCO1=T Molecule=T pbc="F F F" -1389.51680757=T 13226=T
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
Properties=species:S:1:pos:R:3 -1389.61971912=T N#CC#CC1COC1=T Molecule=T pbc="F F F" 13227=T
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
Properties=species:S:1:pos:R:3 13228=T -1512.66365833=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13229=T N#CCN=C1CCO1 -1430.81132320=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13230=T Molecule=T pbc="F F F" C#CCCC1CCC1=T -1939.02684958=T
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
Properties=species:S:1:pos:R:3 -1751.99827985=T C#CCCC1CCO1=T 13231=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13232=T C#CCCC1COC1=T Molecule=T pbc="F F F" -1747.98284676=T
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
Properties=species:S:1:pos:R:3 -1621.73045163=T 13233=T Molecule=T pbc="F F F" C#CCNC1COC1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C#CCOC1CCC1=T Molecule=T -1746.47745154=T 13234=T
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
Properties=species:S:1:pos:R:3 -1554.00586468=T Molecule=T pbc="F F F" C#CCOC1COC1=T 13235=T
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
Properties=species:S:1:pos:R:3 13236=T N#CCCC1CCC1=T Molecule=T pbc="F F F" -1857.63824394=T
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
Properties=species:S:1:pos:R:3 -1670.58331881=T Molecule=T 13237=T pbc="F F F" N#CCCC1CCO1=T
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
Properties=species:S:1:pos:R:3 -1665.99183203=T 13238=T Molecule=T pbc="F F F" N#CCCC1COC1=T
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
Properties=species:S:1:pos:R:3 N#CCCN1CCC1=T 13239=T -1730.25695928=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1729.73549891=T 13240=T Molecule=T pbc="F F F" N#CCNC1CCC1=T
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
Properties=species:S:1:pos:R:3 13241=T -1537.56135154=T Molecule=T N#CCNC1COC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13242=T N#CCOC1CCC1=T Molecule=T pbc="F F F" -1664.10177351=T
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
Properties=species:S:1:pos:R:3 13243=T -1470.02125237=T N#CCOC1COC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1636.30310403=T Molecule=T pbc="F F F" O=CC#CC1CCC1 13244=T
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
Properties=species:S:1:pos:R:3 O=CC#CC1CCO1 pbc="F F F" Molecule=T -1444.45086901=T 13245=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1443.83779226=T Molecule=T 13246=T 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
Properties=species:S:1:pos:R:3 13247=T pbc="F F F" Molecule=T O=CCN=C1CCO1 -1490.39648483=T
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
Properties=species:S:1:pos:R:3 -1601.43303035=T 13248=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1597.90517211=T 13249=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13250=T -1913.84426708=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1726.91860890=T pbc="F F F" Molecule=T 13251=T 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
Properties=species:S:1:pos:R:3 -1722.59883372=T pbc="F F F" Molecule=T O=CCCC1COC1 13252=T
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
Properties=species:S:1:pos:R:3 -1596.57045947=T Molecule=T pbc="F F F" O=CCNC1COC1 13253=T
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
Properties=species:S:1:pos:R:3 13254=T pbc="F F F" Molecule=T -1723.43593135=T 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
Properties=species:S:1:pos:R:3 -1530.70204553=T 13255=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 13256=T Molecule=T -1809.40033604=T 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
Properties=species:S:1:pos:R:3 -1623.06641929=T 13257=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13258=T -1618.20133838=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1739.76310022=T pbc="F F F" Molecule=T 13259=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13260=T O=COCC1CCO1 -1551.82338675=T
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
Properties=species:S:1:pos:R:3 13261=T -1548.12484594=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC#CCC1CCC1=T -1945.64142689=T 13262=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC#CCC1CCO1=T Molecule=T -1757.34968060=T 13263=T
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
Properties=species:S:1:pos:R:3 13264=T CC#CCC1COC1=T -1754.85219292=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 13265=T pbc="F F F" Molecule=T CN=COC1CCC1 -1789.43486726=T
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
Properties=species:S:1:pos:R:3 -1596.53218139=T 13266=T Molecule=T CN=COC1COC1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13267=T Molecule=T CCC#CC1CCC1=T -1945.82528717=T
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
Properties=species:S:1:pos:R:3 CCC#CC1CCO1=T -1755.17787033=T Molecule=T 13268=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13269=T CCC#CC1COC1=T Molecule=T -1754.52651550=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1753.09767644=T Molecule=T OCC#CC1CCC1=T 13270=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1563.94059459=T OCC#CC1CCO1=T 13271=T
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
Properties=species:S:1:pos:R:3 -1561.62320212=T 13272=T pbc="F F F" OCC#CC1COC1=T Molecule=T
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
Properties=species:S:1:pos:R:3 COC=NC1CCC1 -1785.88504620=T Molecule=T 13273=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13274=T Molecule=T COC=NC1COC1 -1595.90341691=T
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
Properties=species:S:1:pos:R:3 -1798.91277028=T 13275=T Molecule=T CCCN=C1CCO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 13276=T -1612.60144388=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCCCC1CCC1=T 13277=T -2221.89494051=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -2034.95924218=T CCCCC1CCO1=T Molecule=T pbc="F F F" 13278=T
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
Properties=species:S:1:pos:R:3 CCCCC1COC1=T -2031.28893930=T Molecule=T pbc="F F F" 13279=T
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
Properties=species:S:1:pos:R:3 CCCOC1CCC1=T Molecule=T -2033.66657268=T pbc="F F F" 13280=T
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
Properties=species:S:1:pos:R:3 CCCOC1COC1=T pbc="F F F" Molecule=T -1841.64051754=T 13281=T
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
Properties=species:S:1:pos:R:3 CCOCC1CCC1=T -2031.53241297=T Molecule=T 13282=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC1CCO1=T 13283=T -1843.16348302=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC1COC1=T 13284=T Molecule=T pbc="F F F" -1840.87056342=T
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
Properties=species:S:1:pos:R:3 COCCC1CCC1=T 13285=T Molecule=T -2028.03216515=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCC1CCO1=T 13286=T Molecule=T pbc="F F F" -1840.92201920=T
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
Properties=species:S:1:pos:R:3 13287=T COCCC1COC1=T Molecule=T pbc="F F F" -1837.22159586=T
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
Properties=species:S:1:pos:R:3 OCCCC1CCC1=T -2032.56592107=T Molecule=T pbc="F F F" 13288=T
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
Properties=species:S:1:pos:R:3 OCCCC1CCO1=T pbc="F F F" Molecule=T -1845.42941971=T 13289=T
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
Properties=species:S:1:pos:R:3 13290=T -1841.87081351=T Molecule=T pbc="F F F" OCCCC1COC1=T
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
Properties=species:S:1:pos:R:3 -1846.38323410=T 13291=T OCCOC1CCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCCOC1COC1=T 13292=T Molecule=T -1653.98192830=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CCC1=CCCC1 13293=T Molecule=T pbc="F F F" -1826.28034075=T
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
Properties=species:S:1:pos:R:3 13294=T C#CCC1=CCOC1 -1634.20157482=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C#CCC1=NCCO1 Molecule=T 13295=T -1531.71359079=T
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
Properties=species:S:1:pos:R:3 N#CCC1=CCCC1 pbc="F F F" Molecule=T -1744.69155959=T 13296=T
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
Properties=species:S:1:pos:R:3 -1551.73867297=T Molecule=T N#CCC1=CCOC1 pbc="F F F" 13297=T
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
Properties=species:S:1:pos:R:3 13298=T N#CCC1=NCCO1 Molecule=T pbc="F F F" -1448.95450447=T
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
Properties=species:S:1:pos:R:3 13299=T Molecule=T pbc="F F F" C#CCC1CC=CC1 -1824.05205463=T
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
Properties=species:S:1:pos:R:3 -1529.70995306=T C#CCC1CN=CO1 Molecule=T pbc="F F F" 13300=T
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
Properties=species:S:1:pos:R:3 N#CCC1CC=CC1 -1742.61952333=T Molecule=T pbc="F F F" 13301=T
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
Properties=species:S:1:pos:R:3 13302=T Molecule=T pbc="F F F" N#CCC1CN=CO1 -1447.05566082=T
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
Properties=species:S:1:pos:R:3 -1610.45034142=T pbc="F F F" Molecule=T 13303=T 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
Properties=species:S:1:pos:R:3 C#CCC1CCC=C1 13304=T -1824.23528740=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CCC1COC=N1 13305=T Molecule=T -1528.08219350=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13306=T C#CCC1OCC=C1 Molecule=T -1634.28691611=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13307=T Molecule=T N#CCC1CCC=C1 pbc="F F F" -1742.71113971=T
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
Properties=species:S:1:pos:R:3 -1445.86653038=T pbc="F F F" Molecule=T N#CCC1COC=N1 13308=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T N#CCC1OCC=C1 -1552.58518324=T 13309=T
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
Properties=species:S:1:pos:R:3 -1956.38187896=T C#CCC1CCCC1=T Molecule=T 13310=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13311=T -1768.21061449=T Molecule=T pbc="F F F" C#CCC1CCCO1=T
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
Properties=species:S:1:pos:R:3 -1765.90263467=T Molecule=T pbc="F F F" C#CCC1CCOC1=T 13312=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C#CCC1COCO1=T Molecule=T -1579.64150902=T 13313=T
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
Properties=species:S:1:pos:R:3 -1582.27893132=T 13314=T C#CCC1OCCO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13315=T N#CCC1CCCC1=T Molecule=T pbc="F F F" -1875.07861461=T
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
Properties=species:S:1:pos:R:3 -1686.37835966=T 13316=T Molecule=T pbc="F F F" N#CCC1CCCO1=T
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
Properties=species:S:1:pos:R:3 13317=T Molecule=T pbc="F F F" -1684.47575095=T N#CCC1CCOC1=T
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
Properties=species:S:1:pos:R:3 N#CCC1COCO1=T Molecule=T 13318=T pbc="F F F" -1497.84376720=T
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
Properties=species:S:1:pos:R:3 -1500.07393586=T 13319=T N#CCC1OCCO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13320=T -1741.55087470=T Molecule=T N#CCN1CCCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1802.05094514=T Molecule=T 13321=T 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
Properties=species:S:1:pos:R:3 O=CCC1=CCOC1 pbc="F F F" Molecule=T -1609.80777172=T 13322=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CCC1=NCCO1 -1508.20269352=T 13323=T
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
Properties=species:S:1:pos:R:3 13324=T -1699.95515453=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13325=T pbc="F F F" Molecule=T O=CNC1=CCOC1 -1507.43462193=T
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
Properties=species:S:1:pos:R:3 -1474.46276439=T 13326=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 13327=T Molecule=T O=CNC1=NCCO1 -1403.07916972=T
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
Properties=species:S:1:pos:R:3 13328=T -1519.69364691=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1385.10918106=T Molecule=T 13329=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1798.58332781=T Molecule=T pbc="F F F" O=CCC1CC=CC1 13330=T
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
Properties=species:S:1:pos:R:3 -1504.45332444=T 13331=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13332=T Molecule=T pbc="F F F" O=CCN1CC=CC1 -1669.00324997=T
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
Properties=species:S:1:pos:R:3 13333=T -1695.39065065=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1626.69279651=T O=COC1CC=CC1 13334=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=COC1CN=CO1 13335=T -1334.35245015=T
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
Properties=species:S:1:pos:R:3 -1676.12234490=T Molecule=T 13336=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1491.12000324=T Molecule=T 13337=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1798.62411593=T 13338=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 13339=T Molecule=T -1503.58547884=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 13340=T Molecule=T -1609.72054790=T 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
Properties=species:S:1:pos:R:3 13341=T Molecule=T pbc="F F F" O=CNC1CCC=C1 -1695.86818536=T
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
Properties=species:S:1:pos:R:3 13342=T pbc="F F F" Molecule=T O=COC1CCC=C1 -1626.72981957=T
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
Properties=species:S:1:pos:R:3 13343=T Molecule=T pbc="F F F" O=COC1OCC=C1 -1441.08930079=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1626.39535702=T 13344=T 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
Properties=species:S:1:pos:R:3 -1617.65226759=T N=COC1CCOC1 Molecule=T pbc="F F F" 13345=T
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
Properties=species:S:1:pos:R:3 13346=T Molecule=T pbc="F F F" O=CCC1CCCC1 -1931.11521019=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1743.64675633=T Molecule=T 13347=T 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
Properties=species:S:1:pos:R:3 -1740.45336064=T 13348=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13349=T Molecule=T pbc="F F F" O=CCC1COCO1 -1554.94336383=T
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
Properties=species:S:1:pos:R:3 13350=T Molecule=T pbc="F F F" O=CCC1OCCO1 -1557.02732277=T
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
Properties=species:S:1:pos:R:3 13351=T -1827.76502816=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13352=T Molecule=T pbc="F F F" O=CNC1CCOC1 -1637.60518618=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13353=T Molecule=T -1759.65703292=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1576.11365078=T Molecule=T 13354=T 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
Properties=species:S:1:pos:R:3 13355=T pbc="F F F" Molecule=T O=COC1CCOC1 -1568.14804558=T
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
Properties=species:S:1:pos:R:3 CC#CC1=CCCC1 -1837.66022498=T Molecule=T pbc="F F F" 13356=T
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
Properties=species:S:1:pos:R:3 -1645.76155426=T CC#CC1=CCOC1 Molecule=T pbc="F F F" 13357=T
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
Properties=species:S:1:pos:R:3 13358=T CC#CC1=NCCO1 Molecule=T pbc="F F F" -1538.01755092=T
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
Properties=species:S:1:pos:R:3 13359=T -1830.58819326=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13360=T -1534.35854321=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC#CC1CCC=C1 13361=T Molecule=T pbc="F F F" -1830.02280723=T
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
Properties=species:S:1:pos:R:3 CC#CC1COC=N1 13362=T -1533.02006551=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC#CC1OCC=C1 13363=T Molecule=T pbc="F F F" -1638.20194768=T
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
Properties=species:S:1:pos:R:3 13364=T -1963.06799236=T Molecule=T CC#CC1CCCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13365=T CC#CC1CCCO1=T -1772.81841652=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1772.82155407=T Molecule=T CC#CC1CCOC1=T 13366=T
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
Properties=species:S:1:pos:R:3 CC#CC1COCO1=T Molecule=T -1584.70362790=T pbc="F F F" 13367=T
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
Properties=species:S:1:pos:R:3 13368=T -1584.47270442=T CC#CC1OCCO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13369=T CCN=C1CN=CN1 Molecule=T pbc="F F F" -1638.06515062=T
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
Properties=species:S:1:pos:R:3 -1685.55130218=T CCN=C1OCC=C1 Molecule=T pbc="F F F" 13370=T
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
Properties=species:S:1:pos:R:3 CCN=C1CCCO1 -1815.76265454=T Molecule=T pbc="F F F" 13371=T
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
Properties=species:S:1:pos:R:3 -1625.28780281=T CCN=C1COCO1 Molecule=T 13372=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=CCCC1 13373=T -2109.88952037=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=CCOC1 13374=T Molecule=T -1918.48783715=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=NCCO1 13375=T Molecule=T pbc="F F F" -1817.98905814=T
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
Properties=species:S:1:pos:R:3 -1817.48767808=T 13376=T CCOC1=NCCC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 13377=T CCOC1=NCCN1 Molecule=T -1699.03334312=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1=CCCC1 Molecule=T pbc="F F F" -1915.56050548=T 13378=T
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
Properties=species:S:1:pos:R:3 COCC1=CCOC1 Molecule=T pbc="F F F" 13379=T -1723.74152846=T
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
Properties=species:S:1:pos:R:3 -1619.63017744=T COCC1=NCCO1 Molecule=T pbc="F F F" 13380=T
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
Properties=species:S:1:pos:R:3 -1920.55108828=T OCCC1=CCCC1 Molecule=T pbc="F F F" 13381=T
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
Properties=species:S:1:pos:R:3 13382=T -1729.07786899=T OCCC1=CCOC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCCC1=NCCO1 Molecule=T 13383=T pbc="F F F" -1628.71776957=T
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
Properties=species:S:1:pos:R:3 CCCC1CC=CC1 13384=T -2106.61329343=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1814.33946307=T 13385=T Molecule=T CCCC1CN=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 13386=T -1917.55473057=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13387=T Molecule=T -1629.52662928=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 COCC1CC=CC1 -1913.63342390=T Molecule=T pbc="F F F" 13388=T
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
Properties=species:S:1:pos:R:3 COCC1CN=CO1 -1619.41117663=T Molecule=T pbc="F F F" 13389=T
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
Properties=species:S:1:pos:R:3 -1917.22654312=T OCCC1CC=CC1 Molecule=T 13390=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13391=T -1624.75755731=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -2106.53108969=T CCCC1CCC=C1 13392=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCCC1COC=N1 Molecule=T -1812.77759200=T 13393=T
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
Properties=species:S:1:pos:R:3 13394=T CCCC1OCC=C1 -1918.58761116=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13395=T CCOC1CCC=C1 -1917.36773275=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13396=T Molecule=T -1733.77289483=T 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
Properties=species:S:1:pos:R:3 13397=T -1913.65977930=T Molecule=T COCC1CCC=C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1617.70372337=T pbc="F F F" Molecule=T 13398=T 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
Properties=species:S:1:pos:R:3 13399=T pbc="F F F" Molecule=T COCC1OCC=C1 -1724.11928916=T
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
Properties=species:S:1:pos:R:3 13400=T OCCC1CCC=C1 -1917.04770292=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 13401=T -1623.53140381=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1729.21090099=T 13402=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCCC1CCCC1=T 13403=T Molecule=T -2238.79628055=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1CCCO1=T -2052.49499429=T Molecule=T 13404=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13405=T CCCC1CCOC1=T pbc="F F F" -2049.02612195=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCCC1COCO1=T -1864.30490454=T Molecule=T pbc="F F F" 13406=T
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
Properties=species:S:1:pos:R:3 CCCC1OCCO1=T -1866.68316543=T Molecule=T pbc="F F F" 13407=T
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
Properties=species:S:1:pos:R:3 13408=T CCOC1CCCC1=T Molecule=T pbc="F F F" -2050.25604051=T
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
Properties=species:S:1:pos:R:3 13409=T CCOC1CCCO1=T Molecule=T -1869.08589918=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CCOC1=T 13410=T Molecule=T pbc="F F F" -1859.83766463=T
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
Properties=species:S:1:pos:R:3 -2045.75491509=T 13411=T Molecule=T pbc="F F F" COCC1CCCC1=T
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
Properties=species:S:1:pos:R:3 13412=T COCC1CCCO1=T -1858.06495038=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1CCOC1=T 13413=T -1856.17928442=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1COCO1=T Molecule=T pbc="F F F" 13414=T -1670.44087416=T
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
Properties=species:S:1:pos:R:3 COCC1OCCO1=T -1670.53311806=T Molecule=T pbc="F F F" 13415=T
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
Properties=species:S:1:pos:R:3 13416=T -2049.48734141=T pbc="F F F" OCCC1CCCC1=T Molecule=T
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
Properties=species:S:1:pos:R:3 OCCC1CCCO1=T Molecule=T 13417=T pbc="F F F" -1863.02039266=T
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
Properties=species:S:1:pos:R:3 OCCC1CCOC1=T -1859.60360360=T 13418=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCC1COCO1=T 13419=T Molecule=T pbc="F F F" -1674.91187913=T
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
Properties=species:S:1:pos:R:3 OCCC1OCCO1=T -1676.89167151=T Molecule=T pbc="F F F" 13420=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1947.44426160=T Molecule=T CC#CC1CCC1C=T 13421=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC#CC1CCC1O=T Molecule=T 13422=T -1760.89636412=T
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
Properties=species:S:1:pos:R:3 -1817.26993229=T 13423=T Molecule=T pbc="F F F" CC#CC1CCN1C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13424=T Molecule=T -1573.47748350=T CC#CC1COC1O=T
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
Properties=species:S:1:pos:R:3 13425=T -1936.70757458=T Molecule=T pbc="F F F" CC1CCC1CC#C=T
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
Properties=species:S:1:pos:R:3 13426=T CC1CCC1CC#N=T Molecule=T pbc="F F F" -1855.47019872=T
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
Properties=species:S:1:pos:R:3 13427=T CC1CCN1CC#C=T -1806.75852117=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCN1CC#N=T -1724.74679863=T Molecule=T pbc="F F F" 13428=T
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
Properties=species:S:1:pos:R:3 -1806.74785351=T CC1CCC#CN1C=T Molecule=T pbc="F F F" 13429=T
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
Properties=species:S:1:pos:R:3 13430=T CC1CCC#NN1C=T Molecule=T -1724.85661279=T pbc="F F F"
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 
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H      -0.55766923      -0.50570771       0.98471042 
H      -0.25064763      -1.35911074      -1.33243886 
H      -0.62422703       0.72177213      -2.66200790 
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H       2.51336899       1.14423844      -0.52646886 
H       3.03652257       0.11485049       0.81573814 
H       3.21422266      -0.45177787      -0.85182693 
18
Properties=species:S:1:pos:R:3 13431=T CC1COC1CC#C=T Molecule=T pbc="F F F" -1751.32747223=T
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
Properties=species:S:1:pos:R:3 -1668.88653321=T 13432=T Molecule=T pbc="F F F" CC1COC1CC#N=T
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
Properties=species:S:1:pos:R:3 13433=T Molecule=T pbc="F F F" OC1COC1CC#C=T -1565.81433787=T
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
Properties=species:S:1:pos:R:3 13434=T OC1COC1CC#N=T Molecule=T pbc="F F F" -1480.70334606=T
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
Properties=species:S:1:pos:R:3 CC1CCC1CC=O Molecule=T -1912.00754686=T pbc="F F F" 13435=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1808.41891123=T 13436=T CC1CCC1NC=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
Properties=species:S:1:pos:R:3 -1738.83501372=T Molecule=T pbc="F F F" CC1CCC1OC=O 13437=T
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
Properties=species:S:1:pos:R:3 13438=T CC1CCN1CC=O Molecule=T -1783.86195567=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13439=T Molecule=T -1782.00892021=T pbc="F F F" CC1CCC=ON1C=T
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
Properties=species:S:1:pos:R:3 -1725.16534745=T pbc="F F F" Molecule=T 13440=T CC1COC1CC=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
Properties=species:S:1:pos:R:3 13441=T -1621.35833852=T Molecule=T pbc="F F F" CC1COC1NC=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
Properties=species:S:1:pos:R:3 -1600.12530061=T Molecule=T CC1COC1OC=N pbc="F F F" 13442=T
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
Properties=species:S:1:pos:R:3 CC1COC1OC=O Molecule=T pbc="F F F" 13443=T -1550.71081246=T
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
Properties=species:S:1:pos:R:3 13444=T OC1COC1CC=O -1538.11293236=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13445=T Molecule=T OC1COC1NC=O pbc="F F F" -1438.93317825=T
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
Properties=species:S:1:pos:R:3 -1417.73339835=T 13446=T Molecule=T pbc="F F F" OC1COC1OC=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
Properties=species:S:1:pos:R:3 -1364.07067109=T 13447=T Molecule=T pbc="F F F" OC1COC1OC=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
Properties=species:S:1:pos:R:3 CC1CCC1CCO=T -2030.89235331=T Molecule=T 13448=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13449=T -1906.48922859=T Molecule=T CC1CCN1CCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCON1C=T pbc="F F F" Molecule=T -1901.19806875=T 13450=T
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
Properties=species:S:1:pos:R:3 CC1COC1CCO=T -1849.10035010=T Molecule=T pbc="F F F" 13451=T
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
Properties=species:S:1:pos:R:3 CCCC1CCC1C=T 13452=T -2220.03876750=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1CCC1O=T Molecule=T 13453=T pbc="F F F" -2033.63394218=T
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
Properties=species:S:1:pos:R:3 CCCC1CCN1C=T 13454=T Molecule=T -2090.45429709=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1COC1O=T -1846.78923273=T 13455=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13456=T -2092.34874818=T Molecule=T CCCN1CCC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13457=T -2030.99463736=T Molecule=T CCOC1CCC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CCC1O=T pbc="F F F" Molecule=T -1843.24129419=T 13458=T
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
Properties=species:S:1:pos:R:3 CCOC1COC1O=T -1656.99397375=T Molecule=T pbc="F F F" 13459=T
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
Properties=species:S:1:pos:R:3 -2026.13645905=T 13460=T Molecule=T COCC1CCC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC1CCC1O=T 13461=T -1839.12106702=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1896.13908741=T 13462=T Molecule=T COCC1CCN1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13463=T -1651.10918995=T COCC1COC1O=T pbc="F F F" Molecule=T
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 
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H       0.00686152      -2.45259116       0.27103963 
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H      -3.49717117      -2.99019447       2.32981875 
H      -1.88323896      -3.64137898      -0.91033805 
H      -3.72175847      -1.87814170       0.19179192 
18
Properties=species:S:1:pos:R:3 OCCC1COC1O=T Molecule=T pbc="F F F" -1658.36131689=T 13464=T
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
Properties=species:S:1:pos:R:3 CC=NN1CCC1=O Molecule=T pbc="F F F" 13465=T -1581.11929382=T
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
Properties=species:S:1:pos:R:3 CC=OC1CNC1=O Molecule=T 13466=T pbc="F F F" -1518.97263853=T
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
Properties=species:S:1:pos:R:3 13467=T CC=OC1COC1=N Molecule=T pbc="F F F" -1503.06339097=T
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
Properties=species:S:1:pos:R:3 CC=OC1COC1=O 13468=T Molecule=T -1453.82837052=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1430.40406955=T 13469=T Molecule=T CC=OC1OCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 13470=T Molecule=T pbc="F F F" -1580.39765793=T CC=ON1CCC1=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
Properties=species:S:1:pos:R:3 CC=ON1CCC1=O pbc="F F F" Molecule=T 13471=T -1530.60603658=T
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
Properties=species:S:1:pos:R:3 NC=OC1CCC1=O Molecule=T pbc="F F F" -1521.44063328=T 13473=T
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
Properties=species:S:1:pos:R:3 13474=T -1415.06711062=T Molecule=T pbc="F F F" NC=OC1CNC1=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
Properties=species:S:1:pos:R:3 13475=T pbc="F F F" Molecule=T NC=OC1COC1=N -1399.86443871=T
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
Properties=species:S:1:pos:R:3 13476=T Molecule=T -1349.80047826=T pbc="F F F" NC=OC1COC1=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
Properties=species:S:1:pos:R:3 NC=OC1NCC1=O 13477=T Molecule=T -1391.28575676=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13478=T pbc="F F F" Molecule=T NC=OC1OCC1=O -1324.82497388=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13479=T NC=ON1CCC1=N -1468.36399986=T
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
Properties=species:S:1:pos:R:3 -1424.12960237=T 13480=T Molecule=T pbc="F F F" NC=ON1CCC1=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
Properties=species:S:1:pos:R:3 -1925.11370963=T CCCC1CCC1=O 13482=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 13483=T -1819.07151197=T Molecule=T pbc="F F F" CCCC1CNC1=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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13484=T CCCC1COC1=N -1804.14055167=T
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
Properties=species:S:1:pos:R:3 13485=T pbc="F F F" Molecule=T -1755.29458709=T CCCC1COC1=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
Properties=species:S:1:pos:R:3 -1799.24911536=T CCCC1NCC1=O Molecule=T pbc="F F F" 13486=T
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
Properties=species:S:1:pos:R:3 CCCC1OCC1=O pbc="F F F" Molecule=T -1735.05615170=T 13487=T
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
Properties=species:S:1:pos:R:3 13488=T Molecule=T CCCN1CCC1=O pbc="F F F" -1818.72324422=T
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
Properties=species:S:1:pos:R:3 13489=T -1740.33036878=T Molecule=T pbc="F F F" CCOC1CCC1=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
Properties=species:S:1:pos:R:3 -1634.48332657=T 13490=T CCOC1CNC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1619.64461016=T CCOC1COC1=N 13491=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13492=T -1570.25459487=T CCOC1COC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13493=T -1611.91745856=T Molecule=T CCOC1NCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1OCC1=O Molecule=T pbc="F F F" 13494=T -1548.08092027=T
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
Properties=species:S:1:pos:R:3 CNCC1CNC1=O -1685.62534830=T Molecule=T pbc="F F F" 13495=T
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
Properties=species:S:1:pos:R:3 -1670.77972928=T 13496=T Molecule=T pbc="F F F" CNCC1COC1=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
Properties=species:S:1:pos:R:3 CNCC1COC1=O Molecule=T 13497=T pbc="F F F" -1621.66644567=T
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
Properties=species:S:1:pos:R:3 CCCC1CCC1C=T -2222.43083360=T 13498=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1CCC1O=T 13499=T Molecule=T -2037.08022419=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13500=T CCCC1COC1C=T Molecule=T pbc="F F F" -2035.21150099=T
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
Properties=species:S:1:pos:R:3 13501=T Molecule=T pbc="F F F" -2035.86913091=T CCCC1OCC1C=T
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
Properties=species:S:1:pos:R:3 CCCC1OCC1O=T 13502=T Molecule=T pbc="F F F" -1849.58917998=T
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
Properties=species:S:1:pos:R:3 CCOC1CCC1C=T 13503=T Molecule=T pbc="F F F" -2037.15803536=T
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
Properties=species:S:1:pos:R:3 -1850.18343145=T 13504=T Molecule=T CCOC1CCC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1COC1C=T Molecule=T 13505=T pbc="F F F" -1849.91987747=T
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
Properties=species:S:1:pos:R:3 CCOC1OCC1C=T Molecule=T pbc="F F F" 13506=T -1850.12821062=T
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
Properties=species:S:1:pos:R:3 -1665.41577834=T CCOC1OCC1O=T Molecule=T pbc="F F F" 13507=T
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
Properties=species:S:1:pos:R:3 13508=T -1740.64412352=T Molecule=T pbc="F F F" CC=OC1CCC1O=T
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
Properties=species:S:1:pos:R:3 -1610.78292144=T 13509=T Molecule=T pbc="F F F" CC=OC1NCC1O=T
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
Properties=species:S:1:pos:R:3 -1548.59171298=T CC=OC1OCC1O=T Molecule=T pbc="F F F" 13510=T
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
Properties=species:S:1:pos:R:3 -1923.00339529=T CC1CCC1CC=O Molecule=T pbc="F F F" 13511=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13512=T -1818.12899275=T CC1CCC1CN=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
Properties=species:S:1:pos:R:3 13513=T Molecule=T -1816.73529422=T pbc="F F F" CC1CCN1CC=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
Properties=species:S:1:pos:R:3 CC1CCN1CN=O 13514=T -1706.46682029=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 13516=T pbc="F F F" Molecule=T CC1COC1CC=O -1731.82510544=T
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
Properties=species:S:1:pos:R:3 13517=T CC1COC1CN=O Molecule=T -1632.14459878=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1735.07999706=T pbc="F F F" Molecule=T CC1OCC1CC=O 13519=T
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
Properties=species:S:1:pos:R:3 -1630.45973586=T 13520=T CC1OCC1CN=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13521=T Molecule=T -1795.31776853=T pbc="F F F" CN1CCC1CC=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
Properties=species:S:1:pos:R:3 13522=T CN1CCC1CN=O -1693.75096841=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1636.47755166=T pbc="F F F" Molecule=T NC=OC1CCC1O=T 13524=T
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
Properties=species:S:1:pos:R:3 -1506.46700233=T NC=OC1NCC1O=T Molecule=T pbc="F F F" 13525=T
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
Properties=species:S:1:pos:R:3 -1439.33101926=T Molecule=T pbc="F F F" 13526=T NC=OC1OCC1O=T
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
Properties=species:S:1:pos:R:3 13531=T -1938.11068576=T CCC#CC1CC1C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1751.69895783=T 13532=T Molecule=T pbc="F F F" CCC#CC1CC1O=T
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
Properties=species:S:1:pos:R:3 13533=T CCC#CC1CN1C=T Molecule=T -1807.49584480=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13534=T CCC#CC1OC1C=T -1753.59466394=T
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
Properties=species:S:1:pos:R:3 -1809.21710327=T 13535=T Molecule=T CCC#CN1CC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1856.87393741=T CCC#NC1CC1C=T Molecule=T pbc="F F F" 13536=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1668.99132729=T 13537=T CCC#NC1CC1O=T
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
Properties=species:S:1:pos:R:3 13538=T CCC#NC1CN1C=T Molecule=T -1725.55628585=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13539=T CCC#NC1NC1C=T -1734.47005785=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13540=T Molecule=T -1671.39970863=T pbc="F F F" CCC#NC1OC1C=T
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
Properties=species:S:1:pos:R:3 -1727.20036065=T CCC#NN1CC1C=T Molecule=T 13541=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1CNC#N=T -1732.06167651=T pbc="F F F" 13542=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1749.70159519=T Molecule=T pbc="F F F" CC1CC1COC#C=T 13543=T
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
Properties=species:S:1:pos:R:3 13544=T CC1CC1COC#N=T Molecule=T -1667.03914533=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13545=T Molecule=T pbc="F F F" -1608.41281817=T CC1NC1CNC#N=T
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
Properties=species:S:1:pos:R:3 -1626.37653174=T 13546=T Molecule=T CC1NC1COC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1NC1COC#N=T -1543.38024684=T 13547=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1543.24846985=T 13548=T Molecule=T pbc="F F F" CC1OC1CNC#N=T
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
Properties=species:S:1:pos:R:3 CC1OC1COC#C=T Molecule=T 13549=T pbc="F F F" -1563.23213640=T
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
Properties=species:S:1:pos:R:3 13550=T Molecule=T pbc="F F F" -1479.25819175=T CC1OC1COC#N=T
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
Properties=species:S:1:pos:R:3 13551=T CN1CC1CNC#N=T Molecule=T pbc="F F F" -1601.98398366=T
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
Properties=species:S:1:pos:R:3 13552=T Molecule=T pbc="F F F" -1619.19782342=T CN1CC1COC#C=T
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
Properties=species:S:1:pos:R:3 13553=T -1535.81436517=T Molecule=T pbc="F F F" CN1CC1COC#N=T
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
Properties=species:S:1:pos:R:3 -1546.26992795=T Molecule=T pbc="F F F" NCC#NC1CC1O=T 13554=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC#CC1CC1O=T Molecule=T -1563.27731708=T 13555=T
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
Properties=species:S:1:pos:R:3 OCC#NC1CC1O=T Molecule=T 13556=T pbc="F F F" -1479.19544080=T
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
Properties=species:S:1:pos:R:3 CCC=OC1CC1C=T 13557=T Molecule=T pbc="F F F" -1913.39936287=T
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
Properties=species:S:1:pos:R:3 CCC=OC1CC1O=T 13558=T Molecule=T pbc="F F F" -1729.29310473=T
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
Properties=species:S:1:pos:R:3 CCC=OC1CN1C=T 13559=T -1782.58371888=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1790.33785339=T 13560=T CCC=OC1NC1C=T
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
Properties=species:S:1:pos:R:3 CCC=OC1OC1C=T -1727.69170057=T Molecule=T pbc="F F F" 13561=T
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
Properties=species:S:1:pos:R:3 13562=T CCC=ON1CC1C=T Molecule=T pbc="F F F" -1785.63529743=T
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
Properties=species:S:1:pos:R:3 CC1CC1COC=O Molecule=T 13563=T pbc="F F F" -1729.72169370=T
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
Properties=species:S:1:pos:R:3 -1805.87373282=T 13564=T CC1CC1NCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1606.94130847=T 13565=T Molecule=T CC1NC1COC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 13566=T -1543.77306777=T Molecule=T pbc="F F F" CC1OC1COC=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
Properties=species:S:1:pos:R:3 13567=T CNC=OC1CC1O=T Molecule=T pbc="F F F" -1616.72355358=T
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
Properties=species:S:1:pos:R:3 -1598.68767642=T Molecule=T pbc="F F F" 13568=T CN1CC1COC=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
Properties=species:S:1:pos:R:3 OCC=OC1CC1O=T -1543.62748557=T Molecule=T pbc="F F F" 13569=T
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
Properties=species:S:1:pos:R:3 -1638.12225398=T pbc="F F F" Molecule=T 13570=T CC1CC1C=OC#C=T
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
Properties=species:S:1:pos:R:3 13571=T CC1CC1C=OC#N=T Molecule=T -1551.75310569=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1518.32881382=T 13573=T CC1CN1C=OC#C=T
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
Properties=species:S:1:pos:R:3 CC1CN1C=OC#N=T 13574=T -1432.20941429=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13575=T CC1NC1C=OC#C=T Molecule=T -1510.75791208=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 13576=T Molecule=T -1424.00410048=T CC1NC1C=OC#N=T
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
Properties=species:S:1:pos:R:3 13577=T CC1OC1C=OC#C=T Molecule=T -1447.50307507=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1359.74148326=T Molecule=T 13578=T pbc="F F F" CC1OC1C=OC#N=T
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
Properties=species:S:1:pos:R:3 13579=T Molecule=T -1505.26720422=T pbc="F F F" CN1CC1C=OC#C=T
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
Properties=species:S:1:pos:R:3 13580=T CN1CC1C=OC#N=T -1418.04778060=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13581=T OC1CC1C=OC#C=T Molecule=T pbc="F F F" -1452.89212639=T
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
Properties=species:S:1:pos:R:3 -1365.58924401=T 13582=T Molecule=T pbc="F F F" OC1CC1C=OC#N=T
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
Properties=species:S:1:pos:R:3 -1612.64348701=T 13583=T Molecule=T CC1CC1C=OC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1492.94793833=T Molecule=T 13585=T pbc="F F F" CC1CN1C=OC=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
Properties=species:S:1:pos:R:3 -1484.98860822=T Molecule=T pbc="F F F" 13586=T CC1NC1C=OC=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
Properties=species:S:1:pos:R:3 -1420.82513751=T Molecule=T pbc="F F F" CC1OC1C=OC=O 13587=T
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
Properties=species:S:1:pos:R:3 13588=T -1479.06366382=T CN1CC1C=OC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13589=T -1427.05944408=T Molecule=T pbc="F F F" OC1CC1C=OC=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
Properties=species:S:1:pos:R:3 CC1CC1C=OCO=T -1738.81116836=T Molecule=T pbc="F F F" 13590=T
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
Properties=species:S:1:pos:R:3 CC1CN1C=OCO=T pbc="F F F" Molecule=T -1618.83700547=T 13591=T
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
Properties=species:S:1:pos:R:3 -1611.14248436=T CC1NC1C=OCO=T Molecule=T 13592=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC1C=OCO=T 13593=T -1547.55192979=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC=OC1CC1C=T 13594=T Molecule=T pbc="F F F" -1925.31576768=T
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
Properties=species:S:1:pos:R:3 CCC=OC1CC1O=T 13595=T -1740.43955543=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13596=T CCC=OC1CN1C=T Molecule=T pbc="F F F" -1792.73933213=T
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
Properties=species:S:1:pos:R:3 13597=T -1797.90122502=T Molecule=T pbc="F F F" CCC=OC1NC1C=T
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
Properties=species:S:1:pos:R:3 CCC=OC1OC1C=T -1735.01159853=T Molecule=T pbc="F F F" 13598=T
C      -0.33438829       1.69802129      -0.12128523 
C      -0.42421955       0.18947973      -0.33179628 
C       0.82449754      -0.41079455      -0.96090181 
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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
Properties=species:S:1:pos:R:3 CCC=ON1CC1C=T Molecule=T pbc="F F F" 13599=T -1805.79592165=T
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
Properties=species:S:1:pos:R:3 -1605.74151036=T 13600=T Molecule=T pbc="F F F" CN1CC1C=OCO=T
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
Properties=species:S:1:pos:R:3 -1816.38388892=T 13601=T CNC=OC1CC1C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13602=T -1632.03854968=T Molecule=T pbc="F F F" CNC=OC1CC1O=T
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
Properties=species:S:1:pos:R:3 13603=T -1684.46759332=T CNC=OC1CN1C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNC=OC1NC1C=T -1688.94550090=T Molecule=T pbc="F F F" 13604=T
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
Properties=species:S:1:pos:R:3 -1629.78265314=T Molecule=T pbc="F F F" 13605=T CNC=OC1OC1C=T
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
Properties=species:S:1:pos:R:3 CNC=ON1CC1C=T -1693.49870960=T Molecule=T 13606=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1750.59830623=T 13607=T COC=OC1CC1C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COC=OC1CC1O=T -1565.06760160=T 13608=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13609=T Molecule=T -1618.01434056=T pbc="F F F" COC=OC1CN1C=T
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
Properties=species:S:1:pos:R:3 13610=T COC=OC1NC1C=T Molecule=T pbc="F F F" -1622.91518951=T
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
Properties=species:S:1:pos:R:3 COC=OC1OC1C=T -1560.35877054=T Molecule=T 13611=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1627.30022568=T Molecule=T pbc="F F F" 13612=T COC=ON1CC1C=T
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
Properties=species:S:1:pos:R:3 OCC=OC1CC1O=T Molecule=T -1553.14241165=T pbc="F F F" 13613=T
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
Properties=species:S:1:pos:R:3 13614=T CCCOC1CC1C=T Molecule=T pbc="F F F" -2032.78931444=T
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 
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H      -1.99973951      -2.93732183      -1.50621165 
H      -0.48583174      -3.84818225      -1.45878271 
20
Properties=species:S:1:pos:R:3 CCCOC1CC1O=T 13615=T -1845.84922355=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13616=T Molecule=T -1902.06779687=T pbc="F F F" CCCOC1CN1C=T
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
Properties=species:S:1:pos:R:3 CCCOC1OC1C=T 13617=T Molecule=T pbc="F F F" -1847.65770584=T
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
Properties=species:S:1:pos:R:3 13618=T CCCON1CC1C=T -1907.90614497=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1848.94472776=T CC1CC1COCO=T 13619=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1NC1COCO=T Molecule=T 13620=T pbc="F F F" -1725.93467406=T
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
Properties=species:S:1:pos:R:3 CC1OC1COCO=T 13621=T -1663.18247214=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC1CC1C=T -2220.55332527=T Molecule=T pbc="F F F" 13622=T
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
Properties=species:S:1:pos:R:3 -2033.31955994=T pbc="F F F" Molecule=T CCCCC1CC1O=T 13623=T
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
Properties=species:S:1:pos:R:3 13624=T -2090.16376021=T Molecule=T pbc="F F F" CCCCC1CN1C=T
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
Properties=species:S:1:pos:R:3 13625=T CCCCC1OC1C=T Molecule=T -2036.45710729=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2035.68401562=T 13626=T Molecule=T pbc="F F F" CCCOC1CC1C=T
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
Properties=species:S:1:pos:R:3 CCCOC1CC1O=T -1850.28759802=T 13627=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1905.35531898=T Molecule=T 13628=T pbc="F F F" CCCOC1CN1C=T
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
Properties=species:S:1:pos:R:3 13629=T -1912.55850018=T Molecule=T pbc="F F F" CCCOC1NC1C=T
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
Properties=species:S:1:pos:R:3 CCCOC1OC1C=T pbc="F F F" Molecule=T -1850.13134816=T 13630=T
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C      -0.10188474      -0.00186314      -0.19079368 
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H       2.76893483      -1.90856158      -3.96824033 
H       1.28837289      -2.57788344      -4.67235465 
19
Properties=species:S:1:pos:R:3 -1718.17426445=T Molecule=T CN1CC1COCO=T pbc="F F F" 13631=T
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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 
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H      -1.51217645       1.36296329      -0.41352544 
H      -1.30528779       1.34106134       1.35131958 
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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
Properties=species:S:1:pos:R:3 -2028.37290280=T 13632=T COCCC1CC1C=T pbc="F F F" Molecule=T
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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
Properties=species:S:1:pos:R:3 COCCC1CC1O=T pbc="F F F" Molecule=T 13633=T -1842.68155575=T
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
Properties=species:S:1:pos:R:3 13634=T Molecule=T COCCC1CN1C=T pbc="F F F" -1897.87917117=T
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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 
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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
Properties=species:S:1:pos:R:3 13635=T Molecule=T pbc="F F F" -1902.90803205=T COCCC1NC1C=T
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 
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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
Properties=species:S:1:pos:R:3 13636=T -1840.86930840=T Molecule=T COCCC1OC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13637=T OCCOC1CC1O=T Molecule=T pbc="F F F" -1663.32868184=T
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 
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H      -2.85695143      -3.62590455      -0.45993949 
H      -4.53066288      -2.15670650       0.58248505 
20
Properties=species:S:1:pos:R:3 CC#CCC1CC1C=T -1943.72187543=T Molecule=T pbc="F F F" 13638=T
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 
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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 
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H       0.50253800      -5.27381422      -0.58628180 
H      -0.04763358      -6.01935796       0.91937153 
H      -0.64859225      -6.60590461      -0.63658547 
18
Properties=species:S:1:pos:R:3 -1756.36386323=T Molecule=T pbc="F F F" CC#CCC1CC1O=T 13639=T
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
Properties=species:S:1:pos:R:3 -1813.64292756=T CC#CCC1CN1C=T Molecule=T pbc="F F F" 13640=T
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
Properties=species:S:1:pos:R:3 -1821.11091775=T Molecule=T pbc="F F F" 13641=T CC#CCC1NC1C=T
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
Properties=species:S:1:pos:R:3 -1758.63670252=T pbc="F F F" Molecule=T 13642=T CC#CCC1OC1C=T
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 
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H      -1.05986852       1.74243090      -0.68259702 
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H      -2.09612571      -2.71357916       0.92820006 
H      -2.45560121      -5.08326050       0.40808018 
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H      -0.23248618      -6.22585194       0.76904715 
H      -0.71892903      -6.37991467      -0.92463265 
19
Properties=species:S:1:pos:R:3 13643=T -1813.49734536=T Molecule=T CC#CCN1CC1C=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1669.92192383=T 13644=T Molecule=T pbc="F F F" CC1CC1C#CC#C=T
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 
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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
Properties=species:S:1:pos:R:3 CC1CC1C#CC#N=T 13645=T -1583.73475328=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13646=T CC1NC1C#CC#C=T Molecule=T pbc="F F F" -1544.02156152=T
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
Properties=species:S:1:pos:R:3 13647=T -1457.15919078=T Molecule=T pbc="F F F" CC1NC1C#CC#N=T
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
Properties=species:S:1:pos:R:3 CC1OC1C#CC#C=T -1480.91983682=T Molecule=T pbc="F F F" 13648=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1393.07666879=T Molecule=T CC1OC1C#CC#N=T 13649=T
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
Properties=species:S:1:pos:R:3 13650=T -1538.23843425=T Molecule=T CN1CC1C#CC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1451.11188203=T 13651=T Molecule=T pbc="F F F" CN1CC1C#CC#N=T
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
Properties=species:S:1:pos:R:3 OC1CC1C#CC#C=T 13652=T Molecule=T pbc="F F F" -1481.30136258=T
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
Properties=species:S:1:pos:R:3 -1393.79265709=T 13653=T Molecule=T OC1CC1C#CC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1C#CC=O 13654=T -1637.89133050=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1511.63140526=T CC1NC1C#CC=O Molecule=T 13655=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC1C#CC=O -1447.99567000=T Molecule=T pbc="F F F" 13656=T
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
Properties=species:S:1:pos:R:3 -1505.73281625=T Molecule=T CN1CC1C#CC=O pbc="F F F" 13657=T
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
Properties=species:S:1:pos:R:3 13658=T OC1CC1C#CC=O -1449.17413279=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13659=T -1937.93498310=T Molecule=T CC1CC1CCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13660=T Molecule=T pbc="F F F" -1856.56583026=T CC1CC1CCC#N=T
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
Properties=species:S:1:pos:R:3 13661=T -1726.56720360=T CC1CC1NCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1743.66118905=T 13662=T Molecule=T pbc="F F F" CC1CC1OCC#C=T
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
Properties=species:S:1:pos:R:3 -1660.92218303=T 13663=T CC1CC1OCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1809.74985881=T CC1CN1CCC#C=T Molecule=T 13664=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13665=T Molecule=T pbc="F F F" CC1CN1CCC#N=T -1728.19057060=T
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
Properties=species:S:1:pos:R:3 -1734.18642357=T CC1NC1CCC#N=T Molecule=T pbc="F F F" 13666=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OC1CCC#C=T Molecule=T -1753.34303264=T 13667=T
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
Properties=species:S:1:pos:R:3 13668=T -1671.62372951=T Molecule=T pbc="F F F" CC1OC1CCC#N=T
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
Properties=species:S:1:pos:R:3 13669=T -1807.39795332=T Molecule=T CN1CC1CCC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC1CCC#N=T 13670=T Molecule=T -1725.63786208=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1750.19858269=T 13671=T Molecule=T pbc="F F F" OC1CC1CCC#C=T
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
Properties=species:S:1:pos:R:3 13672=T -1668.87963061=T OC1CC1CCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13673=T -1539.58381455=T Molecule=T pbc="F F F" OC1CC1NCC#N=T
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
Properties=species:S:1:pos:R:3 -1554.87873035=T OC1CC1OCC#C=T Molecule=T pbc="F F F" 13674=T
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
Properties=species:S:1:pos:R:3 -1471.30827429=T Molecule=T OC1CC1OCC#N=T pbc="F F F" 13675=T
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
Properties=species:S:1:pos:R:3 13676=T -1912.59364071=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1CC1CNC=O -1808.32478481=T Molecule=T 13677=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13678=T -1738.36689166=T Molecule=T CC1CC1COC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1OCC=O 13679=T Molecule=T -1720.26889106=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13680=T Molecule=T pbc="F F F" -1783.94541443=T 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
Properties=species:S:1:pos:R:3 -1686.40785260=T 13681=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13682=T pbc="F F F" Molecule=T CC1NC1COC=O -1616.12428204=T
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
Properties=species:S:1:pos:R:3 13683=T -1727.96466719=T CC1OC1CCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1623.72216669=T Molecule=T CC1OC1CNC=O pbc="F F F" 13684=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OC1COC=N Molecule=T -1602.40315999=T 13685=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13686=T CC1OC1COC=O -1552.51176463=T
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
Properties=species:S:1:pos:R:3 13687=T Molecule=T CN1CC1CCC=O pbc="F F F" -1781.99197745=T
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
Properties=species:S:1:pos:R:3 -1677.65848808=T CN1CC1CNC=O 13688=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC1COC=O 13689=T Molecule=T -1607.10320591=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1724.96077936=T 13690=T OC1CC1CCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13691=T OC1CC1CNC=O -1620.53755613=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC1CC1COC=N 13692=T -1600.09329763=T
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
Properties=species:S:1:pos:R:3 -1550.85513964=T Molecule=T pbc="F F F" OC1CC1COC=O 13693=T
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
Properties=species:S:1:pos:R:3 13694=T pbc="F F F" Molecule=T -1530.87461063=T 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
Properties=species:S:1:pos:R:3 -1786.14671765=T 13695=T Molecule=T CN=COC1CC1C pbc="F F F"
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
Properties=species:S:1:pos:R:3 13696=T Molecule=T CN=COC1CC1O pbc="F F F" -1596.63132789=T
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
Properties=species:S:1:pos:R:3 -1755.99363264=T 13697=T Molecule=T pbc="F F F" CC1CC1C#CCO=T
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
Properties=species:S:1:pos:R:3 13698=T -1630.51997676=T Molecule=T CC1NC1C#CCO=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC1C#CCO=T -1567.83931092=T Molecule=T 13699=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1946.39004569=T 13700=T Molecule=T CCC#CC1CC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1758.59277686=T 13701=T Molecule=T pbc="F F F" CCC#CC1CC1O=T
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
Properties=species:S:1:pos:R:3 13702=T CCC#CC1CN1C=T Molecule=T pbc="F F F" -1815.52733849=T
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
Properties=species:S:1:pos:R:3 13703=T -1821.39015946=T Molecule=T pbc="F F F" CCC#CC1NC1C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC#CC1OC1C=T Molecule=T -1759.07470413=T 13704=T
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
Properties=species:S:1:pos:R:3 -1624.72806437=T Molecule=T CN1CC1C#CCO=T pbc="F F F" 13705=T
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
Properties=species:S:1:pos:R:3 13706=T OCC#CC1CC1O=T Molecule=T pbc="F F F" -1567.71506405=T
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
Properties=species:S:1:pos:R:3 -1786.75289179=T COC=NC1CC1C Molecule=T 13707=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13708=T Molecule=T COC=NC1CC1O pbc="F F F" -1599.63584323=T
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
Properties=species:S:1:pos:R:3 CC1CC1CCCO=T -2031.29144934=T 13709=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13710=T -1843.29902506=T CC1CC1OCCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 13711=T CC1CN1CCCO=T Molecule=T pbc="F F F" -1902.65075317=T
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
Properties=species:S:1:pos:R:3 CC1OC1CCCO=T 13712=T Molecule=T pbc="F F F" -1846.84633609=T
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
Properties=species:S:1:pos:R:3 CCCCC1CC1C=T -2220.71271267=T 13713=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2033.10871676=T Molecule=T 13714=T pbc="F F F" CCCCC1CC1O=T
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
Properties=species:S:1:pos:R:3 CCCCC1CN1C=T 13715=T Molecule=T pbc="F F F" -2090.47061234=T
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
Properties=species:S:1:pos:R:3 CCCCC1OC1C=T Molecule=T -2036.44392959=T pbc="F F F" 13716=T
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
Properties=species:S:1:pos:R:3 -2092.39894894=T Molecule=T pbc="F F F" 13717=T CCCCN1CC1C=T
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
Properties=species:S:1:pos:R:3 13718=T CCCOC1CC1C=T -2030.89423584=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 13719=T -1842.08793179=T CCCOC1CC1O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13720=T CCOCC1CC1C=T -2029.75530616=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC1CC1O=T 13721=T Molecule=T -1842.21719874=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13722=T Molecule=T CCOCC1CN1C=T pbc="F F F" -1899.89724162=T
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
Properties=species:S:1:pos:R:3 -1906.85632163=T 13723=T Molecule=T pbc="F F F" CCOCC1NC1C=T
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
Properties=species:S:1:pos:R:3 CCOCC1OC1C=T 13724=T Molecule=T -1844.25221195=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1900.98032296=T Molecule=T 13725=T pbc="F F F" CN1CC1CCCO=T
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
Properties=species:S:1:pos:R:3 COCCC1CC1C=T Molecule=T pbc="F F F" 13726=T -2027.05576042=T
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
Properties=species:S:1:pos:R:3 COCCC1CC1O=T -1839.27606186=T Molecule=T pbc="F F F" 13727=T
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
Properties=species:S:1:pos:R:3 13728=T -1896.67498050=T Molecule=T COCCC1CN1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCC1OC1C=T 13729=T Molecule=T pbc="F F F" -1842.51777577=T
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
Properties=species:S:1:pos:R:3 -1898.27387462=T COCCN1CC1C=T Molecule=T pbc="F F F" 13730=T
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
Properties=species:S:1:pos:R:3 -1843.75459694=T OCCCC1CC1O=T Molecule=T pbc="F F F" 13731=T
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
Properties=species:S:1:pos:R:3 OCCOC1CC1O=T pbc="F F F" Molecule=T 13732=T -1655.52246405=T
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
Properties=species:S:1:pos:R:3 13733=T CC=OC1CC1C#C=T -1640.74273352=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1557.74644862=T 13734=T Molecule=T pbc="F F F" CC=OC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 CC=OC1NC1C#C=T 13735=T Molecule=T pbc="F F F" -1513.40160947=T
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
Properties=species:S:1:pos:R:3 13736=T -1429.08127959=T CC=OC1NC1C#N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 13737=T -1446.69421537=T Molecule=T pbc="F F F" CC=OC1OC1C#C=T
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
Properties=species:S:1:pos:R:3 CC=OC1OC1C#N=T Molecule=T -1361.14082938=T pbc="F F F" 13738=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1519.19916945=T 13739=T CC=ON1CC1C#C=T
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
Properties=species:S:1:pos:R:3 CC=ON1CC1C#N=T -1434.75396519=T Molecule=T pbc="F F F" 13740=T
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
Properties=species:S:1:pos:R:3 -1534.90384893=T Molecule=T NC=OC1CC1C#C=T pbc="F F F" 13741=T
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
Properties=species:S:1:pos:R:3 -1452.28469723=T 13742=T Molecule=T pbc="F F F" NC=OC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1410.22085499=T Molecule=T 13743=T NC=OC1NC1C#C=T
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
Properties=species:S:1:pos:R:3 13744=T NC=OC1NC1C#N=T Molecule=T -1326.01912440=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1345.74237452=T 13745=T Molecule=T pbc="F F F" NC=OC1OC1C#C=T
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
Properties=species:S:1:pos:R:3 13746=T NC=OC1OC1C#N=T Molecule=T pbc="F F F" -1260.05407400=T
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
Properties=species:S:1:pos:R:3 13747=T NC=ON1CC1C#C=T Molecule=T pbc="F F F" -1410.37271228=T
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
Properties=species:S:1:pos:R:3 -1326.18164935=T Molecule=T pbc="F F F" 13748=T NC=ON1CC1C#N=T
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
Properties=species:S:1:pos:R:3 -1617.73321631=T Molecule=T pbc="F F F" CC=OC1CC1C=O 13749=T
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
Properties=species:S:1:pos:R:3 -1498.09414348=T Molecule=T 13750=T pbc="F F F" CC=OC1CN1C=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
Properties=species:S:1:pos:R:3 13751=T Molecule=T pbc="F F F" CC=OC1NC1C=O -1488.49513113=T
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 
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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
Properties=species:S:1:pos:R:3 CC=OC1OC1C=O Molecule=T pbc="F F F" -1423.46820739=T 13752=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC=ON1CC1C=O 13753=T -1496.25303070=T
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
Properties=species:S:1:pos:R:3 -1512.69064124=T 13754=T Molecule=T NC=OC1CC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 13755=T -1393.06286358=T Molecule=T pbc="F F F" NC=OC1CN1C=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
Properties=species:S:1:pos:R:3 -1383.34462443=T NC=OC1NC1C=O 13756=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1318.63835802=T 13757=T Molecule=T pbc="F F F" NC=OC1OC1C=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
Properties=species:S:1:pos:R:3 -1387.12787902=T pbc="F F F" Molecule=T 13758=T NC=ON1CC1C=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
Properties=species:S:1:pos:R:3 13760=T CCCC1CC1C#C=T -1941.26454835=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1859.53206752=T Molecule=T 13761=T pbc="F F F" CCCC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 CCCC1NC1C#C=T Molecule=T pbc="F F F" 13762=T -1815.93208210=T
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
Properties=species:S:1:pos:R:3 -1733.05063143=T Molecule=T CCCC1NC1C#N=T pbc="F F F" 13763=T
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
Properties=species:S:1:pos:R:3 13764=T -1752.92762137=T Molecule=T pbc="F F F" CCCC1OC1C#C=T
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
Properties=species:S:1:pos:R:3 13765=T CCCC1OC1C#N=T Molecule=T -1668.70330044=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13766=T Molecule=T CCCN1CC1C#C=T pbc="F F F" -1809.04579319=T
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
Properties=species:S:1:pos:R:3 CCCN1CC1C#N=T -1726.27729423=T Molecule=T pbc="F F F" 13767=T
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
Properties=species:S:1:pos:R:3 13768=T -1753.78668184=T Molecule=T pbc="F F F" CCOC1CC1C#C=T
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
Properties=species:S:1:pos:R:3 -1671.69401057=T CCOC1CC1C#N=T Molecule=T 13769=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1628.18062146=T 13770=T Molecule=T CCOC1NC1C#C=T pbc="F F F"
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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 
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H      -2.39881948      -2.55360200       0.48850780 
H       1.23401836      -4.50486716      -0.54536249 
16
Properties=species:S:1:pos:R:3 CCOC1NC1C#N=T 13771=T -1545.61167051=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 13772=T CCOC1OC1C#C=T Molecule=T pbc="F F F" -1564.11629724=T
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
Properties=species:S:1:pos:R:3 13773=T -1479.63532494=T Molecule=T pbc="F F F" CCOC1OC1C#N=T
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
Properties=species:S:1:pos:R:3 CNCC1CC1C#N=T Molecule=T -1722.90380332=T pbc="F F F" 13774=T
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
Properties=species:S:1:pos:R:3 CCCC1CC1C=O pbc="F F F" Molecule=T -1916.92659359=T 13775=T
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
Properties=species:S:1:pos:R:3 -1797.21033709=T Molecule=T 13776=T pbc="F F F" CCCC1CN1C=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
Properties=species:S:1:pos:R:3 13777=T -1792.25803236=T Molecule=T pbc="F F F" CCCC1NC1C=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
Properties=species:S:1:pos:R:3 -1727.20412571=T CCCC1OC1C=O 13778=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13779=T Molecule=T CCCN1CC1C=O pbc="F F F" -1787.86044601=T
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
Properties=species:S:1:pos:R:3 13780=T -1730.18354067=T Molecule=T CCOC1CC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 13781=T Molecule=T pbc="F F F" CCOC1CN1C=O -1612.56002825=T
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
Properties=species:S:1:pos:R:3 13782=T -1604.71364985=T Molecule=T CCOC1NC1C=O pbc="F F F"
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 
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H      -2.83508196      -0.80838105      -1.43600685 
H      -2.43260303      -2.56623280       0.07818884 
H       0.35760063      -2.49945946      -1.30242068 
16
Properties=species:S:1:pos:R:3 13783=T -1540.40459694=T Molecule=T pbc="F F F" CCOC1OC1C=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
Properties=species:S:1:pos:R:3 CC=OC1CC1CO=T -1734.56355676=T Molecule=T pbc="F F F" 13784=T
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 
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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
Properties=species:S:1:pos:R:3 -1608.69017736=T Molecule=T CC=OC1NC1CO=T pbc="F F F" 13785=T
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 
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H      -3.65583551      -2.05523557      -1.76729662 
16
Properties=species:S:1:pos:R:3 13786=T CC=OC1OC1CO=T pbc="F F F" -1544.66915129=T Molecule=T
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C      -0.31079085       0.84981648       0.09703526 
O       0.00272873       2.01091351       0.22320197 
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C      -1.15338852      -0.78126535       2.69844751 
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H       0.59367080      -1.12493722       0.14372034 
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H      -1.66237175      -2.63827792       2.51454884 
17
Properties=species:S:1:pos:R:3 -1618.18125808=T Molecule=T 13787=T pbc="F F F" CC=ON1CC1CO=T
C      -0.10847591       1.33127862       0.05215838 
C       0.02620787      -0.17607138      -0.00668567 
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C       0.19670811      -0.49103046      -2.54773780 
C       0.14360048      -1.83954052      -1.88365563 
C       1.16246275      -2.92999501      -2.10234426 
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H       2.12555688      -2.47089635      -2.37764378 
H       1.29811287      -3.16257406      -0.18588859 
20
Properties=species:S:1:pos:R:3 13788=T Molecule=T CCC1CC1CC=O pbc="F F F" -1924.58660168=T
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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 
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H       0.47221071      -4.79851423       0.85919822 
H      -0.57438264      -3.90134449       2.00119149 
19
Properties=species:S:1:pos:R:3 13789=T Molecule=T pbc="F F F" CCC1CC1CN=O -1819.01942869=T
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 
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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 
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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
Properties=species:S:1:pos:R:3 13790=T -1805.71560044=T Molecule=T pbc="F F F" CCC1CN1CC=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 
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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
Properties=species:S:1:pos:R:3 13791=T -1697.12194928=T Molecule=T pbc="F F F" CCC1CN1CN=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
Properties=species:S:1:pos:R:3 -1797.33772152=T 13792=T Molecule=T pbc="F F F" CCC1NC1CC=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
Properties=species:S:1:pos:R:3 13793=T Molecule=T CCC1NC1CN=O pbc="F F F" -1691.71658271=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13794=T CCC1OC1CC=O -1734.26674479=T
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
Properties=species:S:1:pos:R:3 13795=T CCC1OC1CN=O Molecule=T pbc="F F F" -1632.23558765=T
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 
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H       1.49561772      -2.89228235      -0.31931048 
H       0.56236182      -4.07646345       0.56011617 
19
Properties=species:S:1:pos:R:3 -1793.85441645=T CCN1CC1CC=O Molecule=T pbc="F F F" 13796=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1688.81435142=T Molecule=T CCN1CC1CN=O 13797=T
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
Properties=species:S:1:pos:R:3 13799=T -1728.81808007=T Molecule=T pbc="F F F" COC1CC1CC=O
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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 
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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
Properties=species:S:1:pos:R:3 -1621.84089330=T COC1CC1CN=O Molecule=T 13800=T pbc="F F F"
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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 
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H       0.82508086       0.13956884       1.99937937 
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H       2.49172146      -1.58287518       1.35762637 
H       0.58208864      -3.95432411      -0.01763682 
H       0.99589793      -3.74085380      -1.68696426 
17
Properties=species:S:1:pos:R:3 -1629.18777416=T 13801=T Molecule=T pbc="F F F" NC=OC1CC1CO=T
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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 
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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 
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H       0.92114628      -2.54212174      -0.44467374 
H       0.50999466      -2.86242649       1.25283453 
H       0.76340106      -4.80993279      -0.05755434 
16
Properties=species:S:1:pos:R:3 NC=OC1NC1CO=T -1503.31188472=T Molecule=T pbc="F F F" 13802=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1442.40330562=T Molecule=T NC=OC1OC1CO=T 13803=T
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 
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H      -2.32161698       0.86289802      -0.54369815 
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H      -1.47219841       0.61386573       3.30836663 
H      -1.96840207      -2.13660567       2.96318556 
16
Properties=species:S:1:pos:R:3 NC=ON1CC1CO=T 13804=T -1513.15813579=T Molecule=T pbc="F F F"
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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 
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H      -2.40198296      -2.61512765       0.84523233 
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H      -1.57261397      -1.86591554      -2.03378824 
H       0.10569432      -2.91469734      -0.87830177 
22
Properties=species:S:1:pos:R:3 CCCC1CC1CO=T -2031.67987770=T Molecule=T 13808=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13809=T Molecule=T CCCC1NC1CO=T pbc="F F F" -1911.25390799=T
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
Properties=species:S:1:pos:R:3 -1848.25885991=T CCCC1OC1CO=T pbc="F F F" 13810=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCCN1CC1CO=T Molecule=T pbc="F F F" -1905.32206098=T 13811=T
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
Properties=species:S:1:pos:R:3 13812=T CCOC1CC1CO=T -1851.59846530=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1724.18580517=T CCOC1NC1CO=T Molecule=T 13813=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1OC1CO=T -1660.80170121=T 13814=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CC1CCC=T 13815=T Molecule=T pbc="F F F" -2221.45944894=T
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
Properties=species:S:1:pos:R:3 13816=T CCC1CC1CCO=T Molecule=T pbc="F F F" -2035.25856420=T
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
Properties=species:S:1:pos:R:3 13817=T -1915.79770406=T Molecule=T pbc="F F F" CCC1NC1CCO=T
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
Properties=species:S:1:pos:R:3 -2037.27224209=T Molecule=T pbc="F F F" 13818=T CCC1OC1CCC=T
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
Properties=species:S:1:pos:R:3 CCC1OC1CCO=T -1852.06470484=T Molecule=T pbc="F F F" 13819=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCN1CC1CCO=T Molecule=T -1906.57080482=T 13820=T
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
Properties=species:S:1:pos:R:3 -2027.60294868=T 13821=T Molecule=T COC1CC1CCC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CC1CCO=T 13822=T Molecule=T pbc="F F F" -1842.26426195=T
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
Properties=species:S:1:pos:R:3 13823=T CC=OC1=CCCC1 -1810.93836175=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1618.42473175=T CC=OC1=CCOC1 Molecule=T pbc="F F F" 13824=T
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
Properties=species:S:1:pos:R:3 CC=OC1=CNCC1 -1693.12094890=T Molecule=T pbc="F F F" 13825=T
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
Properties=species:S:1:pos:R:3 CC=OC1=NCCN1 -1580.58904832=T Molecule=T 13826=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13827=T Molecule=T CC=OC1=NCCO1 pbc="F F F" -1512.34425601=T
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
Properties=species:S:1:pos:R:3 -1705.66423568=T NC=OC1=CCCC1 Molecule=T pbc="F F F" 13828=T
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
Properties=species:S:1:pos:R:3 -1512.95043016=T 13829=T NC=OC1=CCOC1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13830=T -1586.25545882=T NC=OC1=CNCC1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=OC1=NCCN1 Molecule=T 13831=T pbc="F F F" -1477.76660174=T
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
Properties=species:S:1:pos:R:3 -1408.68973188=T NC=OC1=NCCO1 Molecule=T pbc="F F F" 13832=T
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
Properties=species:S:1:pos:R:3 O-C=OC1=CCNH2+C1 Molecule=T -1473.11424654=T pbc="F F F" 13833=T
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
Properties=species:S:1:pos:R:3 13834=T -1806.75914868=T Molecule=T pbc="F F F" CC=OC1CC=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
Properties=species:S:1:pos:R:3 13835=T -1509.60078461=T Molecule=T pbc="F F F" CC=OC1CN=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
Properties=species:S:1:pos:R:3 13836=T Molecule=T -1698.28723436=T pbc="F F F" CC=ON1CC=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
Properties=species:S:1:pos:R:3 -1701.86341082=T 13837=T Molecule=T pbc="F F F" NC=OC1CC=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
Properties=species:S:1:pos:R:3 13838=T -1408.23478752=T Molecule=T NC=OC1CN=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC=ON1CC=CC1 -1587.52742051=T 13839=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 13841=T -1806.75350110=T Molecule=T pbc="F F F" CC=OC1CCC=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
Properties=species:S:1:pos:R:3 -1512.29907533=T CC=OC1COC=N1 13842=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13843=T Molecule=T CC=OC1OCC=C1 pbc="F F F" -1614.59692399=T
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
Properties=species:S:1:pos:R:3 CC=ON1CCC=C1 Molecule=T 13844=T pbc="F F F" -1701.00372285=T
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
Properties=species:S:1:pos:R:3 13845=T -1701.84082048=T Molecule=T pbc="F F F" NC=OC1CCC=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
Properties=species:S:1:pos:R:3 -1409.50298416=T NC=OC1COC=N1 Molecule=T pbc="F F F" 13846=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" NC=OC1OCC=C1 Molecule=T -1514.36985658=T 13847=T
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
Properties=species:S:1:pos:R:3 13848=T -1589.44069689=T pbc="F F F" NC=ON1CCC=C1 Molecule=T
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
Properties=species:S:1:pos:R:3 13849=T -1477.83562778=T NC=ON1CCN=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13852=T -1939.31173888=T CC=OC1CCCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1749.01447233=T 13853=T CC=OC1CCCO1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC=OC1CCOC1=T Molecule=T pbc="F F F" 13854=T -1748.65616442=T
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
Properties=species:S:1:pos:R:3 CC=OC1COCO1=T -1561.79639474=T Molecule=T pbc="F F F" 13855=T
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
Properties=species:S:1:pos:R:3 CC=OC1OCCO1=T -1561.53848835=T 13856=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC=ON1CCCC1=T pbc="F F F" Molecule=T 13857=T -1831.55330282=T
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
Properties=species:S:1:pos:R:3 -1834.43545381=T NC=OC1CCCC1=T 13859=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1648.57342419=T Molecule=T NC=OC1CCCO1=T pbc="F F F" 13860=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1644.13316719=T Molecule=T NC=OC1CCOC1=T 13861=T
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
Properties=species:S:1:pos:R:3 NC=OC1COCO1=T pbc="F F F" Molecule=T 13862=T -1459.38684940=T
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
Properties=species:S:1:pos:R:3 NC=OC1OCCO1=T 13863=T Molecule=T pbc="F F F" -1457.12907033=T
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
Properties=species:S:1:pos:R:3 NC=ON1CCCC1=T 13864=T Molecule=T pbc="F F F" -1720.72822799=T
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
Properties=species:S:1:pos:R:3 13867=T CCCC1=CCCC1 Molecule=T -2109.89830550=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1=CCOC1 Molecule=T pbc="F F F" -1918.39308322=T 13868=T
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
Properties=species:S:1:pos:R:3 CCCC1=NCCO1 pbc="F F F" Molecule=T -1818.30908797=T 13869=T
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
Properties=species:S:1:pos:R:3 13870=T CCOC1=CCCC1 Molecule=T pbc="F F F" -1923.17596039=T
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
Properties=species:S:1:pos:R:3 13871=T CCOC1=CCOC1 Molecule=T pbc="F F F" -1732.29824758=T
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
Properties=species:S:1:pos:R:3 CCOC1=NCCO1 13872=T Molecule=T -1632.83485920=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC1CC=CC1 -2106.76013065=T 13873=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1814.74420668=T 13874=T Molecule=T CCCC1CN=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1921.54129823=T CCOC1CC=CC1 Molecule=T 13875=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CN=CO1 -1629.71425461=T Molecule=T pbc="F F F" 13876=T
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
Properties=species:S:1:pos:R:3 -2106.60199826=T Molecule=T pbc="F F F" CCCC1CCC=C1 13877=T
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
Properties=species:S:1:pos:R:3 13878=T CCCC1COC=N1 Molecule=T pbc="F F F" -1813.24445905=T
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
Properties=species:S:1:pos:R:3 13879=T CCCC1OCC=C1 Molecule=T -1918.93838895=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1922.21900845=T CCOC1CCC=C1 Molecule=T 13880=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13881=T Molecule=T pbc="F F F" CCOC1COC=N1 -1629.73307989=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1733.43027466=T CCOC1OCC=C1 13882=T
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
Properties=species:S:1:pos:R:3 CCCC1CCCC1=T Molecule=T pbc="F F F" 13883=T -2238.84961885=T
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
Properties=species:S:1:pos:R:3 13884=T CCCC1CCCO1=T Molecule=T pbc="F F F" -2052.10844846=T
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
Properties=species:S:1:pos:R:3 13885=T CCCC1CCOC1=T Molecule=T pbc="F F F" -2049.19931456=T
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
Properties=species:S:1:pos:R:3 CCCC1COCO1=T 13886=T Molecule=T pbc="F F F" -1863.74642111=T
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
Properties=species:S:1:pos:R:3 CCCC1OCCO1=T 13887=T Molecule=T -1867.65392257=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2053.72867791=T CCOC1CCCC1=T Molecule=T 13888=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1869.31368512=T 13889=T Molecule=T CCOC1CCCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CCOC1=T -1863.34042248=T Molecule=T pbc="F F F" 13890=T
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
Properties=species:S:1:pos:R:3 CCOC1COCO1=T Molecule=T pbc="F F F" -1680.52997141=T 13891=T
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
Properties=species:S:1:pos:R:3 CCOC1OCCO1=T 13892=T Molecule=T pbc="F F F" -1681.41099470=T
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
Properties=species:S:1:pos:R:3 CCCC1CCC1C=T Molecule=T 13893=T pbc="F F F" -2220.66753199=T
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
Properties=species:S:1:pos:R:3 -2034.35934313=T 13894=T Molecule=T pbc="F F F" CCCC1CCC1O=T
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
Properties=species:S:1:pos:R:3 CCCC1CCN1C=T 13895=T Molecule=T pbc="F F F" -2090.98203256=T
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
Properties=species:S:1:pos:R:3 13896=T CCCC1COC1O=T Molecule=T pbc="F F F" -1847.79952298=T
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
Properties=species:S:1:pos:R:3 13897=T -2034.69945326=T Molecule=T CCOC1CCC1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CCC1O=T -1850.79399816=T Molecule=T pbc="F F F" 13898=T
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
Properties=species:S:1:pos:R:3 -1905.02775904=T Molecule=T CCOC1CCN1C=T pbc="F F F" 13899=T
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
Properties=species:S:1:pos:R:3 -1659.77572323=T CCOC1COC1O=T 13900=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1553.82890701=T pbc="F F F" Molecule=T 13901=T CC=OC1COC1O=T
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
Properties=species:S:1:pos:R:3 -1924.29794732=T CC1CCC1CC=O Molecule=T pbc="F F F" 13902=T
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
Properties=species:S:1:pos:R:3 -1818.62284270=T CC1CCC1CN=O Molecule=T pbc="F F F" 13903=T
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
Properties=species:S:1:pos:R:3 13904=T -1806.99634726=T Molecule=T pbc="F F F" CC1CCN1CC=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
Properties=species:S:1:pos:R:3 CC1CCN1CN=O 13905=T -1698.47360467=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1795.03036920=T 13907=T Molecule=T pbc="F F F" CC1CN1CCC=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
Properties=species:S:1:pos:R:3 13908=T -1692.04351514=T Molecule=T CC1CN1CCN=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 13909=T CC1COC1CC=O -1740.70624696=T
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
Properties=species:S:1:pos:R:3 13910=T CC1COC1CN=O Molecule=T pbc="F F F" -1635.64547411=T
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
Properties=species:S:1:pos:R:3 NC=OC1COC1O=T 13911=T -1448.76938918=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N=C1OCC11CCC1 -1663.64306409=T Molecule=T pbc="F F F" 13914=T
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
Properties=species:S:1:pos:R:3 -1540.37196645=T Molecule=T pbc="F F F" 13915=T 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
Properties=species:S:1:pos:R:3 -1474.73824105=T Molecule=T 13916=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13917=T Molecule=T -1471.71552793=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13918=T -1784.97264743=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1595.99252325=T 13919=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 O=C1CCC11COC1 pbc="F F F" Molecule=T -1592.95286738=T 13920=T
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
Properties=species:S:1:pos:R:3 -1660.57642531=T Molecule=T pbc="F F F" O=C1CNC11CCC1 13921=T
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
Properties=species:S:1:pos:R:3 13922=T -1467.86575734=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1597.47219058=T pbc="F F F" Molecule=T 13923=T 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
Properties=species:S:1:pos:R:3 13924=T -1403.87045916=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1678.50813590=T 13925=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13926=T pbc="F F F" Molecule=T -1489.44706300=T 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
Properties=species:S:1:pos:R:3 -1486.42936996=T 13927=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1614.82470993=T pbc="F F F" Molecule=T O=C1OCC11CCC1 13928=T
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
Properties=species:S:1:pos:R:3 -1490.67509903=T Molecule=T pbc="F F F" O=C1OCC11CCN1 13929=T
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
Properties=species:S:1:pos:R:3 -1424.87257358=T pbc="F F F" Molecule=T 13930=T 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
Properties=species:S:1:pos:R:3 13931=T pbc="F F F" Molecule=T O=C1OCC11COC1 -1422.02556312=T
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
Properties=species:S:1:pos:R:3 -2083.96584918=T CC1CCC11CCC1=T Molecule=T pbc="F F F" 13932=T
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
Properties=species:S:1:pos:R:3 CC1CCC11CCO1=T pbc="F F F" Molecule=T -1899.93865725=T 13933=T
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
Properties=species:S:1:pos:R:3 13934=T CC1CCC11COC1=T Molecule=T pbc="F F F" -1893.50731270=T
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
Properties=species:S:1:pos:R:3 13935=T -1899.46551511=T CC1COC11CCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1COC11COC1=T 13936=T Molecule=T -1707.91636716=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC11CCC1=T 13937=T Molecule=T pbc="F F F" -1896.69192325=T
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
Properties=species:S:1:pos:R:3 CC1OCC11CCO1=T -1711.30366328=T Molecule=T 13938=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCC11COC1=T 13939=T -1705.90896437=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13940=T CN1CCC11COC1=T -1767.14698594=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13941=T OC1CCC11CCC1=T Molecule=T pbc="F F F" -1898.91518930=T
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
Properties=species:S:1:pos:R:3 OC1CCC11CCO1=T -1714.05654732=T 13942=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CCC11COC1=T 13943=T Molecule=T pbc="F F F" -1707.66473587=T
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
Properties=species:S:1:pos:R:3 13944=T -1583.72032057=T Molecule=T pbc="F F F" OC1CNC11COC1=T
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
Properties=species:S:1:pos:R:3 OC1COC11CCC1=T -1712.44259296=T Molecule=T 13945=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1520.35629691=T OC1COC11COC1=T pbc="F F F" 13946=T Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T C#CCC12CC1CC2=T -1797.22476981=T 13947=T
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
Properties=species:S:1:pos:R:3 13948=T -1606.12805619=T C#CCC12CC1CO2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1603.16495648=T 13949=T C#CCC12CC1OC2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1675.04240110=T Molecule=T C#CCC12CCC1N2=T pbc="F F F" 13950=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1610.74213332=T Molecule=T C#CCC12CCC1O2=T 13951=T
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
Properties=species:S:1:pos:R:3 -1715.74643032=T N#CCC12CC1CC2=T Molecule=T 13952=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13953=T -1523.72665027=T Molecule=T pbc="F F F" N#CCC12CC1CO2=T
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
Properties=species:S:1:pos:R:3 13954=T Molecule=T -1520.99133650=T pbc="F F F" N#CCC12CC1OC2=T
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
Properties=species:S:1:pos:R:3 N#CCC12CCC1N2=T 13955=T Molecule=T -1593.36325858=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13956=T N#CCC12CCC1O2=T Molecule=T pbc="F F F" -1528.30244932=T
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
Properties=species:S:1:pos:R:3 13957=T -1589.62769471=T Molecule=T N#CCC12CN1CC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N=COC12CC1CC2 Molecule=T pbc="F F F" -1648.17370066=T 13958=T
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
Properties=species:S:1:pos:R:3 -1452.54574116=T Molecule=T pbc="F F F" 13959=T 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
Properties=species:S:1:pos:R:3 13960=T Molecule=T pbc="F F F" O=CCC12CC1CC2 -1772.69479716=T
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
Properties=species:S:1:pos:R:3 -1580.69886247=T 13961=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13962=T -1578.43606333=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 13963=T pbc="F F F" Molecule=T -1650.50678086=T 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
Properties=species:S:1:pos:R:3 -1586.38033321=T pbc="F F F" Molecule=T O=CCC12CCC1O2 13964=T
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
Properties=species:S:1:pos:R:3 -1646.53527343=T Molecule=T pbc="F F F" O=CCC12CN1CC2 13965=T
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
Properties=species:S:1:pos:R:3 13966=T Molecule=T pbc="F F F" O=CNC12CC1CC2 -1667.75952620=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1473.06028073=T Molecule=T 13967=T 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
Properties=species:S:1:pos:R:3 -1598.20512164=T 13968=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 13969=T Molecule=T -1402.21948175=T 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
Properties=species:S:1:pos:R:3 13970=T pbc="F F F" Molecule=T CC#CC12CC1CC2=T -1806.59787875=T
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 
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H       0.95846124      -2.94185277       1.97044478 
16
Properties=species:S:1:pos:R:3 13971=T CC#CC12CC1CO2=T Molecule=T -1612.73384838=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 -1612.78216660=T CC#CC12CC1OC2=T 13972=T Molecule=T pbc="F F F"
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C      -0.00890931       0.04407082      -0.01231326 
C      -0.01296869      -1.16204753      -0.01551803 
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C      -1.09832388      -3.63608376       0.10364674 
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H       1.69131568      -3.89247521       0.73963040 
H       0.79223694      -2.99742290       2.01302698 
17
Properties=species:S:1:pos:R:3 pbc="F F F" 13973=T Molecule=T CC#CC12CCC1N2=T -1682.08807742=T
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C      -0.02466094       0.03409131       0.00978966 
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C      -0.41020085      -4.47950383      -1.12325751 
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N      -0.38560324      -3.39794979       1.09914339 
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H      -2.23837329      -3.46220684      -0.05041829 
H       0.29468168      -4.13817253       1.26946594 
16
Properties=species:S:1:pos:R:3 CC#CC12CCC1O2=T Molecule=T 13974=T pbc="F F F" -1618.18816068=T
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 
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H      -0.82687627       1.94670203      -0.45166632 
H      -0.05576563       1.82483927       1.13609113 
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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
Properties=species:S:1:pos:R:3 -1679.15572567=T 13975=T Molecule=T pbc="F F F" CC#CC12CN1CC2=T
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 
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H       1.87612978      -3.84295469       0.50380910 
H       1.11688898      -2.96893916       1.85380615 
22
Properties=species:S:1:pos:R:3 CCCC12CC1CC2=T Molecule=T pbc="F F F" -2080.89544535=T 13976=T
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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 
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H      -2.14519988      -0.14570354      -0.55379986 
H      -1.93961451      -2.26066357      -1.99038621 
H      -0.88623336      -3.62429632      -1.39133660 
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H      -1.75214711      -4.95655119       0.73013919 
H       0.19841406      -3.32828736       1.00536192 
H      -0.79442312      -2.47329358       2.20332963 
20
Properties=species:S:1:pos:R:3 CCCC12CC1CO2=T -1890.19155266=T Molecule=T pbc="F F F" 13977=T
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 
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H      -3.66767588      -2.98039397      -0.15171422 
H      -2.39013360      -3.71540922       2.05479377 
H      -1.49392072      -4.78850698       0.93278700 
20
Properties=species:S:1:pos:R:3 CCCC12CC1OC2=T 13978=T -1887.30124405=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 13979=T CCCC12CCC1O2=T Molecule=T -1895.59127164=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC12CC1CC2=T 13980=T -1890.69105020=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC12CC1OC2=T -1695.78033403=T Molecule=T 13981=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC12CC1CC2=T -1886.70260002=T Molecule=T pbc="F F F" 13982=T
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
Properties=species:S:1:pos:R:3 COCC12CC1CO2=T -1694.47574185=T Molecule=T pbc="F F F" 13983=T
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 
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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
Properties=species:S:1:pos:R:3 13984=T COCC12CC1OC2=T Molecule=T -1693.21695785=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 13985=T Molecule=T pbc="F F F" -1764.67271611=T COCC12CCC1N2=T
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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 
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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
Properties=species:S:1:pos:R:3 COCC12CCC1O2=T 13986=T Molecule=T pbc="F F F" -1700.29526466=T
C      -0.21099488       1.36956706      -0.31821662 
O      -0.47243397       0.01740374      -0.61078441 
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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 
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H      -1.11837357       1.89931348       0.01241108 
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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
Properties=species:S:1:pos:R:3 -1760.31780039=T COCC12CN1CC2=T 13987=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCC12CC1CC2=T 13988=T Molecule=T -1891.60470399=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1700.97234738=T OCCC12CC1CO2=T Molecule=T 13989=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCC12CC1OC2=T 13990=T Molecule=T pbc="F F F" -1697.92578891=T
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
Properties=species:S:1:pos:R:3 13991=T Molecule=T -1769.91932278=T pbc="F F F" OCCC12CCC1N2=T
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
Properties=species:S:1:pos:R:3 OCCC12CCC1O2=T 13992=T Molecule=T pbc="F F F" -1706.34194591=T
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
Properties=species:S:1:pos:R:3 13993=T OCCC12CN1CC2=T Molecule=T pbc="F F F" -1765.73948220=T
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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
Properties=species:S:1:pos:R:3 -1800.47275882=T Molecule=T pbc="F F F" C#CC1CC11CCC1=T 13994=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" C#CC1CC11CCO1=T Molecule=T -1612.14775453=T 13995=T
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
Properties=species:S:1:pos:R:3 -1608.62428886=T C#CC1CC11COC1=T Molecule=T 13996=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 13997=T Molecule=T pbc="F F F" -1676.35515091=T C#CC1NC11CCC1=T
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
Properties=species:S:1:pos:R:3 -1483.61875505=T 13998=T Molecule=T C#CC1NC11COC1=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 C#CC1OC11CCC1=T Molecule=T 13999=T pbc="F F F" -1614.67850022=T
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
Properties=species:S:1:pos:R:3 14000=T pbc="F F F" Molecule=T -1421.24180379=T C#CC1OC11COC1=T
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
Properties=species:S:1:pos:R:3 14001=T Molecule=T pbc="F F F" -1718.68819471=T N#CC1CC11CCC1=T
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
Properties=species:S:1:pos:R:3 -1530.03500296=T 14002=T N#CC1CC11CCO1=T Molecule=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 14003=T Molecule=T pbc="F F F" -1525.87838024=T N#CC1CC11COC1=T
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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 
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H       2.67917682       0.62026594      -0.83751627 
H       1.09400546       3.44154146      -1.83058009 
H       1.82493875       4.29877223      -0.43894001 
16
Properties=species:S:1:pos:R:3 -1593.47119020=T 14004=T N#CC1NC11CCC1=T pbc="F F F" Molecule=T
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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
Properties=species:S:1:pos:R:3 -1399.75211452=T N#CC1NC11COC1=T Molecule=T 14005=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC1OC11CCC1=T -1530.43911906=T Molecule=T pbc="F F F" 14006=T
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
Properties=species:S:1:pos:R:3 -1335.89675095=T N#CC1OC11COC1=T Molecule=T pbc="F F F" 14007=T
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
Properties=species:S:1:pos:R:3 14008=T -1776.90099313=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14009=T pbc="F F F" Molecule=T O=CC1CC11CCO1 -1587.85184291=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CC1CC11COC1 -1584.57436095=T 14010=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CC1NC11CCC1 14011=T -1653.17118607=T
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
Properties=species:S:1:pos:R:3 -1460.24277231=T pbc="F F F" Molecule=T 14012=T 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
Properties=species:S:1:pos:R:3 14013=T Molecule=T pbc="F F F" O=CC1OC11CCC1 -1590.60096189=T
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
Properties=species:S:1:pos:R:3 14014=T Molecule=T pbc="F F F" O=CC1OC11COC1 -1396.82164530=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14015=T Molecule=T -1660.09198800=T 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
Properties=species:S:1:pos:R:3 14016=T Molecule=T pbc="F F F" O=CN1CC11COC1 -1466.81091392=T
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
Properties=species:S:1:pos:R:3 14017=T CCC1CC11CCC1=T -2081.36858749=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1893.21677581=T CCC1CC11CCO1=T Molecule=T pbc="F F F" 14018=T
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
Properties=species:S:1:pos:R:3 CCC1CC11COC1=T -1890.43188879=T Molecule=T pbc="F F F" 14019=T
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
Properties=species:S:1:pos:R:3 14020=T CCC1NC11COC1=T Molecule=T -1768.57143244=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OC11CCC1=T 14021=T Molecule=T -1899.83511818=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14022=T CCC1OC11COC1=T -1707.22673426=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1763.62477529=T 14023=T Molecule=T pbc="F F F" CCN1CC11COC1=T
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
Properties=species:S:1:pos:R:3 -1887.23284552=T pbc="F F F" Molecule=T COC1CC11CCC1=T 14024=T
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
Properties=species:S:1:pos:R:3 COC1CC11CCO1=T Molecule=T -1698.10525661=T pbc="F F F" 14025=T
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
Properties=species:S:1:pos:R:3 COC1CC11COC1=T 14026=T Molecule=T pbc="F F F" -1695.66926486=T
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
Properties=species:S:1:pos:R:3 -1892.52714291=T pbc="F F F" Molecule=T 14027=T OCC1CC11CCC1=T
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
Properties=species:S:1:pos:R:3 OCC1CC11CCO1=T 14028=T -1704.74242427=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1CC11COC1=T -1701.27292441=T 14029=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1772.36723722=T 14030=T OCC1NC11CCC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14031=T Molecule=T -1580.14916418=T pbc="F F F" OCC1NC11COC1=T
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
Properties=species:S:1:pos:R:3 OCC1OC11CCC1=T 14032=T Molecule=T -1710.83177616=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1517.91152002=T 14033=T Molecule=T pbc="F F F" OCC1OC11COC1=T
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
Properties=species:S:1:pos:R:3 C1CC2C1CC=CC2 Molecule=T 14034=T pbc="F F F" -1966.75210045=T
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
Properties=species:S:1:pos:R:3 14035=T C1CC2C1CN=CO2 Molecule=T -1676.56160152=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CC2CC=CC2O1=T -1782.01394028=T Molecule=T pbc="F F F" 14036=T
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
Properties=species:S:1:pos:R:3 -1776.72278044=T C1OCC11CC=CC1 Molecule=T pbc="F F F" 14037=T
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
Properties=species:S:1:pos:R:3 -1484.40565192=T 14038=T Molecule=T C1OCC11CN=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 14039=T C1CC2C1CCC=C2 Molecule=T pbc="F F F" -1967.51201442=T
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
Properties=species:S:1:pos:R:3 14040=T Molecule=T pbc="F F F" -1674.49521284=T C1CC2C1COC=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
Properties=species:S:1:pos:R:3 -1781.97001462=T Molecule=T 14041=T pbc="F F F" C1CC2C1OCC=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
Properties=species:S:1:pos:R:3 -1782.74373379=T C1CC2CCC=C2O1=T Molecule=T pbc="F F F" 14042=T
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
Properties=species:S:1:pos:R:3 -1777.60631377=T C1OCC11CCC=C1 Molecule=T pbc="F F F" 14043=T
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
Properties=species:S:1:pos:R:3 14044=T -1483.46376021=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14045=T -1590.59656933=T pbc="F F F" C1OCC11OCC=C1 Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14046=T Molecule=T C1CC2C1CCCC2=T -2099.21432928=T
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
Properties=species:S:1:pos:R:3 C1CC2C1CCCO2=T 14047=T Molecule=T pbc="F F F" -1915.12062134=T
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
Properties=species:S:1:pos:R:3 14048=T C1CC2C1CCOC2=T -1909.34816173=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14049=T C1CC2C1COCO2=T -1726.96818215=T
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
Properties=species:S:1:pos:R:3 -1914.98194175=T 14050=T Molecule=T pbc="F F F" C1CC2CCCC2O1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14051=T Molecule=T C1CC2CCOC2O1=T -1724.09356127=T
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
Properties=species:S:1:pos:R:3 14052=T -1909.11096315=T Molecule=T C1OCC11CCCC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14053=T -1723.74341099=T Molecule=T pbc="F F F" C1OCC11CCCO1=T
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
Properties=species:S:1:pos:R:3 -1718.60285342=T C1OCC11CCOC1=T Molecule=T pbc="F F F" 14054=T
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
Properties=species:S:1:pos:R:3 C1OCC11COCO1=T -1535.08708170=T pbc="F F F" 14055=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CCC11CCC1=T pbc="F F F" Molecule=T 14056=T -2081.81035416=T
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
Properties=species:S:1:pos:R:3 14057=T CC1CCC11CCO1=T Molecule=T pbc="F F F" -1893.88256336=T
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
Properties=species:S:1:pos:R:3 CC1CCC11COC1=T -1890.96464433=T 14058=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC11CCC1=T 14059=T Molecule=T -1894.74099631=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1COC11CCO1=T -1706.13549529=T Molecule=T pbc="F F F" 14060=T
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
Properties=species:S:1:pos:R:3 CC1COC11COC1=T -1703.50434809=T Molecule=T pbc="F F F" 14061=T
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
Properties=species:S:1:pos:R:3 14062=T Molecule=T -1763.03742643=T pbc="F F F" CC1NCC11COC1=T
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
Properties=species:S:1:pos:R:3 OC1COC11CCC1=T -1706.67703596=T Molecule=T 14063=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1COC11CCO1=T 14064=T Molecule=T -1516.55296202=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1514.50539862=T 14065=T Molecule=T pbc="F F F" OC1COC11COC1=T
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
Properties=species:S:1:pos:R:3 14066=T -1787.26933209=T CC1CC11CCC1=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1678.21257894=T CC1CC11CNC1=O Molecule=T pbc="F F F" 14067=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1663.75664330=T CC1CC11COC1=N 14068=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CC11COC1=O -1615.05500590=T 14069=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14070=T -1659.59562801=T 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
Properties=species:S:1:pos:R:3 14071=T pbc="F F F" Molecule=T -1594.69106861=T 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
Properties=species:S:1:pos:R:3 CC1NC11CCC1=O -1664.49835949=T Molecule=T pbc="F F F" 14072=T
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
Properties=species:S:1:pos:R:3 CC1NC11CNC1=O pbc="F F F" Molecule=T -1555.74281089=T 14073=T
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
Properties=species:S:1:pos:R:3 14074=T -1541.32640835=T Molecule=T CC1NC11COC1=N pbc="F F F"
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
Properties=species:S:1:pos:R:3 14075=T Molecule=T -1491.79394841=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 14076=T Molecule=T -1599.23925724=T 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
Properties=species:S:1:pos:R:3 14077=T CC1OC11CNC1=N Molecule=T pbc="F F F" -1538.95505007=T
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
Properties=species:S:1:pos:R:3 CC1OC11CNC1=O Molecule=T 14078=T pbc="F F F" -1490.82758383=T
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
Properties=species:S:1:pos:R:3 14079=T CC1OC11COC1=N Molecule=T -1476.19092547=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14080=T CC1OC11COC1=O Molecule=T pbc="F F F" -1426.43444465=T
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
Properties=species:S:1:pos:R:3 14081=T -1654.56676713=T CN1CC11CCC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CN1CC11CNC1=O 14082=T Molecule=T -1545.96684087=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC11COC1=N 14083=T Molecule=T pbc="F F F" -1531.35026281=T
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
Properties=species:S:1:pos:R:3 -1482.30851528=T 14084=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1598.20010156=T Molecule=T 14085=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1489.22680718=T Molecule=T OC1CC11CNC1=O 14086=T
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
Properties=species:S:1:pos:R:3 OC1CC11COC1=N -1474.71627821=T Molecule=T pbc="F F F" 14087=T
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
Properties=species:S:1:pos:R:3 14088=T OC1CC11COC1=O Molecule=T pbc="F F F" -1425.70590616=T
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
Properties=species:S:1:pos:R:3 14089=T Molecule=T -1472.39574820=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1405.31059339=T OC1CC11OCC1=O Molecule=T pbc="F F F" 14090=T
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
Properties=species:S:1:pos:R:3 CC1CC11CCC1C=T -2083.44250629=T Molecule=T pbc="F F F" 14091=T
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
Properties=species:S:1:pos:R:3 CC1CC11CCC1O=T -1898.54056615=T Molecule=T 14092=T pbc="F F F"
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 
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H      -0.29681171       1.80436128      -1.03194001 
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H      -0.81146256      -0.61058441      -0.34703965 
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H       2.22679081       0.00341216      -0.34913546 
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H       0.95334182      -2.76912985       1.92789596 
H      -1.65225662      -1.81828606       1.54024197 
20
Properties=species:S:1:pos:R:3 CC1CC11COC1C=T 14093=T Molecule=T pbc="F F F" -1895.69355569=T
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
Properties=species:S:1:pos:R:3 CC1CC11OCC1C=T -1895.45886715=T 14094=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1707.86365637=T CC1CC11OCC1O=T 14095=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14096=T Molecule=T pbc="F F F" -1895.04220086=T CC1CCC11CC1O=T
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
Properties=species:S:1:pos:R:3 14097=T CC1COC11CC1O=T -1706.65570064=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1777.17144971=T Molecule=T CC1NC11CCC1O=T pbc="F F F" 14098=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1773.74148295=T Molecule=T CC1NC11COC1C=T 14099=T
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
Properties=species:S:1:pos:R:3 CC1OC11CCC1C=T 14100=T -1901.92786226=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14101=T CC1OC11CCC1O=T -1715.10888070=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC11COC1C=T 14102=T Molecule=T pbc="F F F" -1712.46832085=T
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
Properties=species:S:1:pos:R:3 CC1OCC11CC1O=T 14103=T Molecule=T -1707.13009780=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1766.82632860=T Molecule=T 14104=T pbc="F F F" CC1OCC11CN1C=T
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
Properties=species:S:1:pos:R:3 14105=T CN1CC11CCC1O=T -1771.34502429=T pbc="F F F" Molecule=T
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 
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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
Properties=species:S:1:pos:R:3 OC1CC11CCC1O=T -1710.42891508=T Molecule=T pbc="F F F" 14106=T
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 
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H      -2.12408779      -2.79943832      -0.18167442 
H      -0.50331466      -1.82377527      -2.24816704 
16
Properties=species:S:1:pos:R:3 -1520.61483081=T OC1CC11OCC1O=T Molecule=T pbc="F F F" 14107=T
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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 
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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
Properties=species:S:1:pos:R:3 CC=OC12CC1CC2=T 14108=T Molecule=T pbc="F F F" -1783.49611765=T
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
Properties=species:S:1:pos:R:3 14109=T CC=OC12CC1CO2=T Molecule=T -1591.06343637=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC=OC12CC1OC2=T 14110=T Molecule=T pbc="F F F" -1589.41685153=T
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
Properties=species:S:1:pos:R:3 -1660.38566243=T 14111=T Molecule=T pbc="F F F" CC=OC12CCC1N2=T
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
Properties=species:S:1:pos:R:3 14112=T CC=OC12CCC1O2=T -1595.39262420=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14113=T -1656.00752887=T Molecule=T pbc="F F F" CC=OC12CN1CC2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1677.91513945=T Molecule=T NC=OC12CC1CC2=T 14114=T
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
Properties=species:S:1:pos:R:3 NC=OC12CC1CO2=T -1487.06691958=T Molecule=T pbc="F F F" 14115=T
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
Properties=species:S:1:pos:R:3 NC=OC12CC1OC2=T 14116=T -1483.35520107=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" NC=OC12CCC1N2=T Molecule=T 14117=T -1556.62195166=T
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
Properties=species:S:1:pos:R:3 14118=T -1491.18275419=T Molecule=T NC=OC12CCC1O2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1551.31698661=T 14119=T Molecule=T NC=OC12CN1CC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1448.74428880=T Molecule=T pbc="F F F" 14121=T O-C=OC12CC1NH2+C2=T
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
Properties=species:S:1:pos:R:3 CCCC12CC1CC2=T -2080.82328176=T Molecule=T 14122=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC12CC1CO2=T 14123=T -1890.51660257=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC12CC1OC2=T -1887.26045593=T 14124=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC12CCC1O2=T 14125=T Molecule=T pbc="F F F" -1896.03429333=T
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
Properties=species:S:1:pos:R:3 CCOC12CC1CC2=T 14126=T -1895.20974589=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14127=T CCOC12CC1CO2=T Molecule=T -1703.95176234=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC12CC1OC2=T Molecule=T -1701.21770358=T pbc="F F F" 14128=T
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
Properties=species:S:1:pos:R:3 -1772.79080611=T Molecule=T pbc="F F F" 14129=T CCOC12CCC1N2=T
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
Properties=species:S:1:pos:R:3 14130=T CCOC12CCC1O2=T -1708.95301281=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 14131=T -1768.45973575=T Molecule=T pbc="F F F" CCOC12CN1CC2=T
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
Properties=species:S:1:pos:R:3 14132=T Molecule=T CNCC12CC1OC2=T pbc="F F F" -1754.91243383=T
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
Properties=species:S:1:pos:R:3 -1966.95102095=T CC1CC11CC=CC1 14133=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14134=T -1672.50224277=T Molecule=T CC1CC11CN=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC11CC=CC1 -1784.96762735=T 14135=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OC1CC11CC=CC1 pbc="F F F" Molecule=T -1779.46876188=T 14136=T
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
Properties=species:S:1:pos:R:3 -1483.90489937=T Molecule=T pbc="F F F" OC1CC11CN=CO1 14137=T
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
Properties=species:S:1:pos:R:3 14138=T -1968.14579898=T CC1CC11CCC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14139=T -1673.44852705=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1778.79418920=T Molecule=T 14140=T 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
Properties=species:S:1:pos:R:3 14141=T CC1NC11CCC=C1 Molecule=T pbc="F F F" -1847.24982468=T
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
Properties=species:S:1:pos:R:3 -1786.04255107=T Molecule=T pbc="F F F" CC1OC11CCC=C1 14142=T
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
Properties=species:S:1:pos:R:3 -1780.14709961=T pbc="F F F" Molecule=T OC1CC11CCC=C1 14143=T
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 
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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
Properties=species:S:1:pos:R:3 14144=T OC1CC11COC=N1 -1485.48057565=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14145=T -1590.57272397=T OC1CC11OCC=C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2099.24821479=T CC1CC11CCCC1=T 14146=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC11CCCO1=T -1911.00415922=T 14147=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC11CCOC1=T -1908.54745965=T Molecule=T 14148=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14149=T -1722.40807084=T Molecule=T CC1CC11COCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1NC11CCOC1=T pbc="F F F" Molecule=T -1786.55271627=T 14150=T
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
Properties=species:S:1:pos:R:3 CC1OC11CCCC1=T -1917.62061906=T Molecule=T pbc="F F F" 14151=T
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
Properties=species:S:1:pos:R:3 14152=T CC1OC11CCOC1=T pbc="F F F" -1725.74328367=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1779.78000657=T Molecule=T 14153=T pbc="F F F" CN1CC11CCOC1=T
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
Properties=species:S:1:pos:R:3 OC1CC11CCCC1=T 14154=T -1911.86321969=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1723.36000270=T 14155=T Molecule=T pbc="F F F" OC1CC11CCCO1=T
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
Properties=species:S:1:pos:R:3 14156=T -1721.09469352=T OC1CC11CCOC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1534.36293577=T 14157=T OC1CC11COCO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2CC1C=C2 pbc="F F F" Molecule=T -1944.07265322=T 14158=T
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 
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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
Properties=species:S:1:pos:R:3 -1755.51045035=T Molecule=T CC1CC2OC1C=C2 pbc="F F F" 14159=T
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
Properties=species:S:1:pos:R:3 14160=T Molecule=T CC1OC2CC1C=C2 pbc="F F F" -1765.41945237=T
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17
Properties=species:S:1:pos:R:3 14161=T Molecule=T CC1OC2NC1C=C2 pbc="F F F" -1637.67797728=T
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16
Properties=species:S:1:pos:R:3 14162=T -1572.57763492=T Molecule=T pbc="F F F" CC1OC2OC1C=C2
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C       1.06678925      -2.12449344      -0.43776553 
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22
Properties=species:S:1:pos:R:3 14163=T CC1CC2CC1CC2=T Molecule=T pbc="F F F" -2090.57917148=T
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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 
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H       1.87188849      -2.66577212      -0.99927420 
20
Properties=species:S:1:pos:R:3 -1900.19844617=T CC1CC2CC1OC2=T Molecule=T pbc="F F F" 14164=T
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 
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O       1.03276498      -2.03325482       0.58466937 
C       0.76953266      -2.10117130      -0.84001465 
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H      -0.19695620      -2.58231171      -1.02291853 
H       1.55400643      -2.68150496      -1.33977873 
20
Properties=species:S:1:pos:R:3 CC1CC2CCC1O2=T -1904.93739768=T Molecule=T pbc="F F F" 14165=T
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 
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H      -0.90458079       1.91514127       0.73531299 
H      -1.72027416      -0.27308059      -1.28485980 
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H       2.03163650       1.09231265       1.73637980 
H       0.25859578      -0.97816548       2.07729621 
20
Properties=species:S:1:pos:R:3 -1910.32833152=T Molecule=T 14166=T pbc="F F F" CC1OC2CC1CC2=T
C      -0.14594335       1.52333129      -0.02964630 
C      -0.00810252       0.00404553      -0.01122109 
O      -1.29601365      -0.57988955      -0.11217565 
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C       2.09491098      -0.26657653       0.27387956 
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C       0.70372165      -2.12398701       0.86201929 
C       0.91637581      -2.11710881      -0.69159824 
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H       2.96778348      -0.91309049       0.39731777 
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H       1.78643726      -2.70095739      -1.00491923 
18
Properties=species:S:1:pos:R:3 CC1OC2CC1OC2=T 14167=T -1720.63284655=T Molecule=T pbc="F F F"
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C      -0.00139086       0.06313707       0.02953638 
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C       1.19829546      -0.56918425       0.79660713 
O       0.91696839      -1.98014090       0.63663421 
C       0.65729004      -2.07047843      -0.79810250 
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H      -0.34318084      -2.48076735      -0.96766764 
H       1.40133963      -2.72102163      -1.26937352 
18
Properties=species:S:1:pos:R:3 -1721.98889451=T CC1OC2CCC1O2=T 14168=T Molecule=T pbc="F F F"
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C      -0.00068146       0.16060010      -0.01533374 
O      -1.25247758      -0.40380444      -0.33364011 
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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 
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H       2.05439339       1.02929595       1.76507352 
H       0.17615739      -0.95115103       2.02795056 
20
Properties=species:S:1:pos:R:3 -1968.35350461=T 14169=T CC1CC2CC=CC12 Molecule=T pbc="F F F"
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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 
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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
Properties=species:S:1:pos:R:3 -1671.40786626=T Molecule=T pbc="F F F" 14170=T CC1CC2OC=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 
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H       3.47047273       0.98706584       1.47900418 
H       0.26314842      -1.58098682       1.60440245 
18
Properties=species:S:1:pos:R:3 CC1OC2CC=CC12 Molecule=T -1782.24862882=T pbc="F F F" 14171=T
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 
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H       3.31688613       0.24191245       0.87222071 
H       1.28808446      -1.54357586       0.87363459 
15
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OC2OC=NC12 Molecule=T -1483.66017068=T 14172=T
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 
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C       0.70543656      -0.67794750       1.16712754 
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H      -0.15605090       1.94851291      -1.02898588 
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H       0.16755008      -1.50797681       1.60853770 
22
Properties=species:S:1:pos:R:3 -2099.20366162=T Molecule=T CC1CC2CCCC12=T pbc="F F F" 14173=T
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 
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H       0.27526180      -1.64567724       1.45639965 
20
Properties=species:S:1:pos:R:3 14174=T CC1CC2CCOC12=T Molecule=T pbc="F F F" -1909.22893493=T
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C       0.68639261      -0.69673698      -1.17435945 
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C       2.91730381       0.18420041      -1.26985814 
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20
Properties=species:S:1:pos:R:3 CC1CC2COCC12=T 14175=T -1911.83686429=T Molecule=T pbc="F F F"
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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 
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18
Properties=species:S:1:pos:R:3 CC1CC2OCOC12=T 14176=T -1720.40757065=T Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 CC1OC2CCCC12=T 14177=T Molecule=T pbc="F F F" -1913.18538214=T
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
Properties=species:S:1:pos:R:3 14178=T Molecule=T CC1OC2CCOC12=T pbc="F F F" -1722.67099731=T
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
Properties=species:S:1:pos:R:3 CC1OC2COCC12=T pbc="F F F" Molecule=T 14179=T -1725.36113040=T
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
Properties=species:S:1:pos:R:3 CC1OC2OCOC12=T 14180=T Molecule=T pbc="F F F" -1533.13427223=T
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
Properties=species:S:1:pos:R:3 14181=T -1927.61872743=T CC12CC3C1CC23C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1742.70298209=T 14182=T CC12CC3C1CC23O=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC12CC3C1OC23C=T 14183=T Molecule=T -1736.72030681=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1615.47982981=T Molecule=T 14184=T pbc="F F F" CC12CC3N1CC23O=T
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
Properties=species:S:1:pos:R:3 14185=T Molecule=T CC12CN3C1CC23C=T pbc="F F F" -1798.78287582=T
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
Properties=species:S:1:pos:R:3 -1672.99923027=T Molecule=T CC12NC3C1NC23C=T pbc="F F F" 14186=T
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
Properties=species:S:1:pos:R:3 -1607.93904852=T Molecule=T pbc="F F F" 14187=T CC12NC3C1OC23C=T
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
Properties=species:S:1:pos:R:3 CC12OC3C1CC23O=T 14188=T Molecule=T pbc="F F F" -1549.86994977=T
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
Properties=species:S:1:pos:R:3 14189=T CC12OC3C1OC23C=T Molecule=T pbc="F F F" -1542.63915816=T
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
Properties=species:S:1:pos:R:3 OC12CC3C1CC23O=T -1557.01665511=T 14190=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1762.44694002=T 14191=T Molecule=T CC12CC3CC1OC23=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14192=T CC12CC3CCC13C2=T Molecule=T -1950.82151756=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC3CCC13O2=T 14193=T -1764.37339409=T Molecule=T pbc="F F F"
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 
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18
Properties=species:S:1:pos:R:3 -1765.24688727=T CC12CC3CC1C3O2=T Molecule=T pbc="F F F" 14194=T
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17
Properties=species:S:1:pos:R:3 -1641.03766297=T Molecule=T CC12CC3NC1C3O2=T pbc="F F F" 14195=T
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17
Properties=species:S:1:pos:R:3 14196=T CC12CC3OC1C3N2=T Molecule=T pbc="F F F" -1639.80523438=T
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16
Properties=species:S:1:pos:R:3 CC12CC3OC1C3O2=T Molecule=T 14197=T pbc="F F F" -1575.74844027=T
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19
Properties=species:S:1:pos:R:3 -1822.58179994=T 14198=T Molecule=T CC12CN3CCC13C2=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 -1575.34808923=T 14199=T Molecule=T pbc="F F F" OC12CC3CC1OC23=T
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18
Properties=species:S:1:pos:R:3 -1764.70346407=T OC12CC3CCC13C2=T 14200=T Molecule=T pbc="F F F"
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17
Properties=species:S:1:pos:R:3 -1630.68814930=T 14201=T Molecule=T pbc="F F F" OC12CC3C1CN3C2=T
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17
Properties=species:S:1:pos:R:3 14202=T -1636.28741629=T Molecule=T pbc="F F F" OC12CN3CCC13C2=T
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18
Properties=species:S:1:pos:R:3 14203=T CC12C3CC1CC23O=T -1753.85821792=T pbc="F F F" Molecule=T
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17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1622.07620935=T 14204=T CC12C3CN1CC23O=T
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16
Properties=species:S:1:pos:R:3 CC12C3OC1CC23O=T -1559.58567888=T Molecule=T pbc="F F F" 14205=T
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20
Properties=species:S:1:pos:R:3 -1941.77471354=T 14206=T Molecule=T CC12CC3CC1C23C=T pbc="F F F"
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18
Properties=species:S:1:pos:R:3 CC12CC3CC1C23O=T Molecule=T 14207=T pbc="F F F" -1752.14448956=T
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19
Properties=species:S:1:pos:R:3 14208=T Molecule=T pbc="F F F" -1818.82113570=T CC12CC3CN1C23C=T
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18
Properties=species:S:1:pos:R:3 CC12CC3OC1C23C=T -1748.10458360=T 14209=T Molecule=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 14210=T -1558.85839540=T pbc="F F F" CC12CC3OC1C23O=T Molecule=T
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19
Properties=species:S:1:pos:R:3 14211=T CC12CN3CC1C23C=T -1810.40748874=T Molecule=T pbc="F F F"
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C       0.04186240      -0.02781105      -0.00070697 
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H      -2.93797149      -2.05717474      -0.17119388 
18
Properties=species:S:1:pos:R:3 CC12OC3CC1C23C=T 14212=T Molecule=T pbc="F F F" -1750.88884311=T
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C      -0.01829682      -0.08204999       0.00773651 
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C      -0.34609272      -0.96764624       1.23322628 
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H      -3.00920175      -2.07924744      -0.18456274 
16
Properties=species:S:1:pos:R:3 -1561.22285108=T 14213=T CC12OC3CC1C23O=T pbc="F F F" Molecule=T
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C      -0.02841710      -0.09026751      -0.01283541 
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C       0.44344638      -2.25323024       1.02217931 
C      -0.36991727      -0.97877269       1.23393832 
C      -1.07589478      -1.13553275      -0.11224593 
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H      -0.74413796      -0.54008565       2.15071806 
H      -2.89464376      -1.71366579      -0.01529701 
16
Properties=species:S:1:pos:R:3 OC12CC3CC1C23O=T -1562.56885889=T Molecule=T 14214=T pbc="F F F"
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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 
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H       1.44830864      -2.29704380       1.36310806 
H      -0.68915634      -0.40482473       2.10012419 
H      -2.90454862      -1.61908534       0.00034912 
15
Properties=species:S:1:pos:R:3 -1432.27216524=T 14215=T Molecule=T pbc="F F F" OC12CC3NC1C23O=T
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C      -0.00105327      -0.06853370      -0.07368040 
C       0.95755293      -0.90285879      -0.91720859 
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C      -0.33691997      -0.94028281       1.18230733 
C      -1.09220653      -1.09937045      -0.12005425 
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H      -0.60044113      -0.47307897       2.12337620 
H      -2.93319843      -1.60766749      -0.08882530 
14
Properties=species:S:1:pos:R:3 OC12CC3OC1C23O=T -1368.74938169=T Molecule=T pbc="F F F" 14216=T
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C       0.00764552      -0.04367901      -0.08730132 
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H      -0.55867504      -0.54938595       2.13886777 
H      -2.89263730      -1.66348583      -0.04193013 
16
Properties=species:S:1:pos:R:3 CC12CC3C1C2C3=O -1641.74486615=T Molecule=T pbc="F F F" 14217=T
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C      -0.02469743      -0.03603544      -0.00631878 
C      -1.24791833      -0.93477320      -0.24380172 
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C       1.20832609      -0.82823829      -0.49218343 
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O       1.16051499      -3.09535772      -1.51866344 
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H       2.13635490      -0.33320422      -0.74486168 
15
Properties=species:S:1:pos:R:3 14218=T CC12CC3C1N2C3=O -1521.71108986=T pbc="F F F" Molecule=T
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C      -0.04456451      -0.00573676       0.03194598 
C      -1.24987963      -0.91377654      -0.26333634 
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C       0.74325570      -1.99183882      -0.96183429 
O       1.20992815      -2.70178600      -1.79463936 
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H       1.20920916      -1.06089717       1.74394904 
15
Properties=species:S:1:pos:R:3 14219=T CC12CC3N1C2C3=O Molecule=T -1521.68410695=T pbc="F F F"
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C       0.05874801      -0.03294902      -0.07575208 
C      -0.58173705      -0.89961452      -1.15904871 
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C       1.14510779      -0.82738731       0.60601364 
C       1.09809119      -2.20172185       0.02408964 
O       1.86525682      -3.11538510      -0.07207432 
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H      -1.09958133      -2.87588873      -0.05065555 
H       1.88391542      -0.37115347       1.25263745 
15
Properties=species:S:1:pos:R:3 14220=T CC12CN3C1C2C3=O Molecule=T -1514.59889754=T pbc="F F F"
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C      -0.02588876      -0.03120233      -0.01305784 
C      -1.21759868      -0.97083404      -0.20849945 
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C       1.21178902      -0.87837950      -0.46550230 
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H       1.01051989      -1.04156966       1.89412610 
H       2.14761951      -0.41451475      -0.74745288 
14
Properties=species:S:1:pos:R:3 14221=T Molecule=T -1446.53294543=T pbc="F F F" CC12OC3C1C2C3=O
C      -0.07247767       1.41486511       0.02588031 
C       0.02352411      -0.07240049       0.00231258 
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C       1.23776544      -0.86650404      -0.50544219 
C       0.67480309      -2.20405859      -0.87867825 
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14
Properties=species:S:1:pos:R:3 OC12CC3C1C2C3=O 14222=T Molecule=T -1453.65580541=T pbc="F F F"
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C       0.03083718      -0.04535977      -0.04248105 
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H      -0.42845538      -0.34495448       2.19489672 
13
Properties=species:S:1:pos:R:3 14223=T Molecule=T pbc="F F F" -1326.85433950=T OC12CN3C1C2C3=O
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C       0.03864173      -0.03911639      -0.02645758 
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17
Properties=species:S:1:pos:R:3 14224=T -1637.16216449=T Molecule=T pbc="F F F" CC12CC3COC1N23=T
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18
Properties=species:S:1:pos:R:3 pbc="F F F" -1752.82282729=T Molecule=T 14225=T CC12CC3C1C2C3O=T
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C      -0.01429341      -0.05841972      -0.00198051 
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16
Properties=species:S:1:pos:R:3 pbc="F F F" CC12OC3C1C2C3O=T Molecule=T -1559.78710942=T 14226=T
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C       0.67038941      -2.24111695      -0.88104298 
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20
Properties=species:S:1:pos:R:3 -1939.46924376=T Molecule=T CC1C2C3C1CC23C=T pbc="F F F" 14227=T
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C       0.04341203      -0.05481525       0.03907341 
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C       2.06084023      -2.91444823      -1.65248451 
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H       2.89473125      -3.48909653      -1.23284792 
18
Properties=species:S:1:pos:R:3 14228=T Molecule=T pbc="F F F" CC1C2C3C1CC23O=T -1751.26032872=T
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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
Properties=species:S:1:pos:R:3 14229=T Molecule=T pbc="F F F" CC1C2C3C1OC23C=T -1748.04057763=T
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
Properties=species:S:1:pos:R:3 CC1C2C3N1CC23C=T Molecule=T -1808.20869556=T pbc="F F F" 14230=T
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
Properties=species:S:1:pos:R:3 CC1C2C3N1CC23O=T Molecule=T pbc="F F F" 14231=T -1619.75881688=T
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
Properties=species:S:1:pos:R:3 14232=T Molecule=T CC1C2CC3CC2N13=T pbc="F F F" -1815.87686127=T
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
Properties=species:S:1:pos:R:3 14233=T CC1C2N3C1CC23C=T Molecule=T -1822.06975222=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1808.06248585=T CN1C2C3C1CC23C=T Molecule=T pbc="F F F" 14234=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC1C2C3C1CC23O=T Molecule=T 14235=T -1564.71368626=T
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
Properties=species:S:1:pos:R:3 14236=T Molecule=T CC1CC2CCCC12=T pbc="F F F" -2081.38113768=T
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
Properties=species:S:1:pos:R:3 14237=T -1897.76621946=T Molecule=T pbc="F F F" CC1CC2CCOC12=T
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
Properties=species:S:1:pos:R:3 -1895.91569404=T CC1CC2COCC12=T Molecule=T pbc="F F F" 14238=T
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
Properties=species:S:1:pos:R:3 CC1OC2CCOC12=T -1712.74191498=T Molecule=T pbc="F F F" 14239=T
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
Properties=species:S:1:pos:R:3 -1713.36252184=T CC1OC2COCC12=T Molecule=T pbc="F F F" 14240=T
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
Properties=species:S:1:pos:R:3 -1824.80757603=T CN1CC2C1CN2C=T Molecule=T pbc="F F F" 14241=T
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
Properties=species:S:1:pos:R:3 14242=T -1711.37833690=T OC1CC2COCC12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CC2C1CC2=O -1782.63768469=T Molecule=T 14243=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14244=T Molecule=T -1678.49684073=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1664.28437876=T 14245=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14246=T CC1CC2C1OC2=O -1615.34240524=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14247=T Molecule=T pbc="F F F" CC1CC2N1CC2=O -1653.17620614=T
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
Properties=species:S:1:pos:R:3 -1666.86156015=T pbc="F F F" Molecule=T CC1CN2C1CC2=O 14248=T
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
Properties=species:S:1:pos:R:3 -1536.43434453=T CC1NC2C1OC2=N Molecule=T pbc="F F F" 14249=T
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
Properties=species:S:1:pos:R:3 -1487.12904302=T Molecule=T 14250=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1OC2C1CC2=O 14251=T Molecule=T pbc="F F F" -1593.38020133=T
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
Properties=species:S:1:pos:R:3 CC1OC2C1NC2=N -1536.53286352=T Molecule=T pbc="F F F" 14252=T
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
Properties=species:S:1:pos:R:3 -1488.20961433=T CC1OC2C1NC2=O Molecule=T pbc="F F F" 14253=T
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
Properties=species:S:1:pos:R:3 CC1OC2C1OC2=N 14254=T -1473.64637457=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14255=T CC1OC2C1OC2=O -1423.71607363=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 14256=T Molecule=T -1654.09111495=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1CC2C1CC2=O 14257=T Molecule=T pbc="F F F" -1597.25130725=T
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
Properties=species:S:1:pos:R:3 -1491.50341153=T Molecule=T 14258=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1CC2C1OC2=N 14259=T Molecule=T -1478.29245468=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2C1OC2=O 14260=T Molecule=T -1425.58291430=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1480.20322101=T Molecule=T 14261=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1C2CC1C=CC=C2 pbc="F F F" Molecule=T -1836.15859482=T 14262=T
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
Properties=species:S:1:pos:R:3 -1646.88165866=T Molecule=T C1C2OC1C=CC=C2 pbc="F F F" 14263=T
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
Properties=species:S:1:pos:R:3 14264=T -1963.81912119=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14265=T Molecule=T pbc="F F F" -1772.51532945=T 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
Properties=species:S:1:pos:R:3 C1C2CC1N=COC2 14266=T Molecule=T -1667.21233795=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1778.83936988=T C1C2CCC=CC1O2 14267=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14268=T -1968.81158653=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1670.22124585=T Molecule=T 14269=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1784.40286883=T C1C2CC=CCC1O2 Molecule=T pbc="F F F" 14270=T
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
Properties=species:S:1:pos:R:3 C1C2CC1CCCC2=T 14271=T Molecule=T pbc="F F F" -2098.94324519=T
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
Properties=species:S:1:pos:R:3 14272=T -1909.31490373=T C1C2CC1COCC2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 14273=T C1C2CC1OCCC2=T Molecule=T -1908.56251988=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C2CC1OCCO2=T -1717.48337653=T Molecule=T pbc="F F F" 14274=T
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
Properties=species:S:1:pos:R:3 C1C2CC1OCOC2=T pbc="F F F" Molecule=T -1723.09707624=T 14275=T
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
Properties=species:S:1:pos:R:3 -1915.97340671=T Molecule=T 14276=T pbc="F F F" C1C2CCCCC1O2=T
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
Properties=species:S:1:pos:R:3 C1C2CCOCC1O2=T 14277=T -1725.61150668=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14278=T Molecule=T CC1C2CC=NOC12=T -1676.57415171=T
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
Properties=species:S:1:pos:R:3 -1800.39432014=T CC1C2CC=OCC12=T 14279=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1672.51793051=T 14280=T Molecule=T CC1C2CC=OCN12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1693.91161083=T Molecule=T pbc="F F F" CC1C2CC=ONC12=T 14281=T
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
Properties=species:S:1:pos:R:3 14282=T CC1C2CC=OOC12=T -1626.52085892=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1579.40807549=T 14283=T CC1C2NC=ONC12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1512.84124351=T Molecule=T pbc="F F F" 14284=T CC1C2NC=OOC12=T
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
Properties=species:S:1:pos:R:3 -1491.45195575=T CC1C2OC=NOC12=T Molecule=T pbc="F F F" 14285=T
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
Properties=species:S:1:pos:R:3 14286=T -1445.01939259=T CC1C2OC=OOC12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1670.80671218=T CN1C2CC=OCC12=T Molecule=T 14287=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2CC=NOC12=T 14288=T Molecule=T pbc="F F F" -1488.60808284=T
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
Properties=species:S:1:pos:R:3 OC1C2CC=OCC12=T -1614.22230084=T 14289=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14290=T -1505.68763557=T Molecule=T pbc="F F F" OC1C2CC=ONC12=T
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
Properties=species:S:1:pos:R:3 14291=T OC1C2CC=OOC12=T Molecule=T pbc="F F F" -1438.99781173=T
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
Properties=species:S:1:pos:R:3 OC1C2NC=ONC12=T -1390.63628446=T 14292=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1324.09518037=T 14293=T OC1C2NC=OOC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1301.25446320=T Molecule=T 14294=T pbc="F F F" OC1C2OC=NOC12=T
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
Properties=species:S:1:pos:R:3 OC1C2OC=OOC12=T 14295=T Molecule=T pbc="F F F" -1254.65498253=T
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
Properties=species:S:1:pos:R:3 CC1=CC2COC2C1 -1784.16755278=T Molecule=T pbc="F F F" 14296=T
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
Properties=species:S:1:pos:R:3 CC1=NC2COC2O1 -1488.89736470=T Molecule=T pbc="F F F" 14297=T
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
Properties=species:S:1:pos:R:3 -1970.69474244=T 14298=T Molecule=T CC1C2CCC=CC12 pbc="F F F"
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
Properties=species:S:1:pos:R:3 14299=T -1677.24433183=T Molecule=T pbc="F F F" CC1C2OCC=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
Properties=species:S:1:pos:R:3 CC1C2OCN=NC12 14300=T Molecule=T pbc="F F F" -1562.08065653=T
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
Properties=species:S:1:pos:R:3 NC1=NC2COC2O1 14301=T Molecule=T pbc="F F F" -1373.95331772=T
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
Properties=species:S:1:pos:R:3 14302=T -1439.41071296=T Molecule=T pbc="F F F" NC1C2OCN=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
Properties=species:S:1:pos:R:3 14303=T CC1C2CCCCC12=T -2097.51252360=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1910.97027371=T Molecule=T pbc="F F F" CC1C2CCCOC12=T 14304=T
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
Properties=species:S:1:pos:R:3 -1911.88894757=T pbc="F F F" Molecule=T CC1C2CCOCC12=T 14305=T
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
Properties=species:S:1:pos:R:3 -1785.14960510=T Molecule=T 14306=T pbc="F F F" CC1C2CCOCN12=T
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
Properties=species:S:1:pos:R:3 14307=T CC1C2OCCOC12=T Molecule=T -1724.48575469=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2COC2C1=T -1911.83058919=T 14308=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2COC2O1=T 14309=T -1725.12581435=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1535.45982232=T 14310=T Molecule=T pbc="F F F" CC1OC2COC2O1=T
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
Properties=species:S:1:pos:R:3 -1782.80773976=T Molecule=T 14311=T pbc="F F F" CN1C2CCOCC12=T
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
Properties=species:S:1:pos:R:3 -1729.21529356=T OC1C2CCOCC12=T Molecule=T pbc="F F F" 14312=T
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
Properties=species:S:1:pos:R:3 N=C1OC2CCC2=C1 Molecule=T pbc="F F F" -1538.56724921=T 14313=T
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
Properties=species:S:1:pos:R:3 14314=T Molecule=T -1407.99194136=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1664.70794766=T 14315=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1544.60263529=T 14316=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1468.70222746=T 14317=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14318=T Molecule=T pbc="F F F" O=C1CH-NH+2CCC2=C1 -1501.62011919=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14319=T O=C1NC2CCC2=C1 -1555.76226368=T
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
Properties=species:S:1:pos:R:3 -1431.98602092=T pbc="F F F" Molecule=T 14320=T 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
Properties=species:S:1:pos:R:3 14321=T Molecule=T pbc="F F F" O=C1OC2CCC2=C1 -1488.57796238=T
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
Properties=species:S:1:pos:R:3 -1681.44174267=T N=C1CC2CCC2O1 Molecule=T pbc="F F F" 14322=T
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
Properties=species:S:1:pos:R:3 -1492.53817464=T Molecule=T pbc="F F F" 14323=T 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
Properties=species:S:1:pos:R:3 14324=T -1499.83297222=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14325=T pbc="F F F" Molecule=T -1800.86934481=T 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
Properties=species:S:1:pos:R:3 -1697.86492049=T 14326=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1631.38593983=T 14327=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14328=T O=C1CC2CCN2C1 -1673.15171507=T
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
Properties=species:S:1:pos:R:3 14329=T Molecule=T pbc="F F F" O=C1CC2COC2C1 -1613.91670372=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CC2NCC2O1 14330=T -1506.09928178=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CC2OCC2N1 -1509.19792354=T 14331=T
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
Properties=species:S:1:pos:R:3 -1442.27278365=T 14332=T pbc="F F F" O=C1CC2OCC2O1 Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1584.27064637=T Molecule=T 14333=T 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
Properties=species:S:1:pos:R:3 14334=T -1519.78526330=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 14335=T Molecule=T O=C1OC2CCC2O1 -1453.34769827=T
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
Properties=species:S:1:pos:R:3 14336=T CC1=CC2CCC2C1 Molecule=T -1973.00460480=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14337=T -1785.74824913=T CC1=CC2COC2C1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1784.75992172=T CC1=CC2OCC2C1 pbc="F F F" 14338=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=NC2CCC2O1 Molecule=T pbc="F F F" -1682.82791108=T 14339=T
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
Properties=species:S:1:pos:R:3 NC1=NC2CCC2O1 Molecule=T pbc="F F F" -1568.30429544=T 14340=T
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
Properties=species:S:1:pos:R:3 CC1CC2CCC2=C1 pbc="F F F" Molecule=T -1958.79151533=T 14341=T
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
Properties=species:S:1:pos:R:3 -1660.37624979=T CC1CC2COC2=N1 Molecule=T 14342=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14343=T CC1CC2OCC2=C1 Molecule=T pbc="F F F" -1765.00278609=T
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
Properties=species:S:1:pos:R:3 -1770.33975412=T CC1OC2CCC2=C1 14344=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2CCC2=C1 Molecule=T 14345=T pbc="F F F" -1772.76758826=T
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
Properties=species:S:1:pos:R:3 -1577.39690765=T 14346=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14347=T -2099.95479045=T Molecule=T pbc="F F F" CC1CC2CCC2C1=T
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
Properties=species:S:1:pos:R:3 -1914.45295126=T CC1CC2CCC2O1=T Molecule=T pbc="F F F" 14348=T
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
Properties=species:S:1:pos:R:3 CC1CC2COC2C1=T -1912.93500586=T Molecule=T pbc="F F F" 14349=T
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
Properties=species:S:1:pos:R:3 14350=T CC1CC2OCC2O1=T Molecule=T pbc="F F F" -1728.25269403=T
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
Properties=species:S:1:pos:R:3 CC1OC2CCC2O1=T 14351=T Molecule=T pbc="F F F" -1730.96981004=T
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
Properties=species:S:1:pos:R:3 -1915.48206679=T 14352=T Molecule=T pbc="F F F" OC1CC2CCC2C1=T
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
Properties=species:S:1:pos:R:3 OC1CC2COC2C1=T 14353=T Molecule=T pbc="F F F" -1731.24089413=T
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
Properties=species:S:1:pos:R:3 14354=T C1C2CC11C=CCC21 Molecule=T pbc="F F F" -1793.94979789=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C1C2CC11C=CCN21 Molecule=T 14355=T -1664.47388662=T
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
Properties=species:S:1:pos:R:3 -1494.73508529=T pbc="F F F" Molecule=T C1C2CC11N=COC21 14356=T
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
Properties=species:S:1:pos:R:3 C1C2OC11C=CCC21 Molecule=T -1595.09832226=T pbc="F F F" 14357=T
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
Properties=species:S:1:pos:R:3 14358=T -1795.98794865=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14359=T C1C2CC11OC=NC21 Molecule=T -1493.68275191=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14360=T -1596.68592121=T C1C2OC11CC=CC21 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14361=T -1658.86395197=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1C2CC11CCCC21=T 14362=T Molecule=T -1930.89683690=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1741.48373119=T 14363=T Molecule=T pbc="F F F" C1C2CC11CCOC21=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1738.43780023=T Molecule=T 14364=T C1C2CC11COCC21=T
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
Properties=species:S:1:pos:R:3 14365=T -1740.52866178=T Molecule=T pbc="F F F" C1C2CC11OCCC21=T
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
Properties=species:S:1:pos:R:3 -1550.43219825=T C1C2CC11OCOC21=T Molecule=T pbc="F F F" 14366=T
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
Properties=species:S:1:pos:R:3 -1733.16295563=T pbc="F F F" Molecule=T C1C2OC11CCCC21=T 14367=T
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
Properties=species:S:1:pos:R:3 14368=T -1540.99320082=T Molecule=T C1C2OC11CCOC21=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14369=T -1538.49822317=T C1C2OC11COCC21=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14370=T Molecule=T C1N2CC11COCC21=T pbc="F F F" -1600.21817202=T
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
Properties=species:S:1:pos:R:3 14371=T Molecule=T C1N2CC11OCCC21=T pbc="F F F" -1603.97005113=T
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
Properties=species:S:1:pos:R:3 14372=T -1938.20230214=T C1CC23CCC2CC13=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14373=T pbc="F F F" Molecule=T C1CC23CCC2OC13=T -1745.57509293=T
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
Properties=species:S:1:pos:R:3 C1CC23CCCC12O3=T pbc="F F F" Molecule=T -1753.79107440=T 14374=T
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
Properties=species:S:1:pos:R:3 -1744.97142882=T Molecule=T pbc="F F F" C1OC23CCC2CC13=T 14375=T
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
Properties=species:S:1:pos:R:3 14376=T C1OC23CCC2OC13=T -1549.47712884=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14377=T -1610.29848413=T C1OC23CNC2CC13=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14378=T Molecule=T C1OC2CC3CC12C3=T -1743.79296603=T
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
Properties=species:S:1:pos:R:3 C1OC2CC3CC12O3=T 14379=T Molecule=T pbc="F F F" -1546.87296455=T
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
Properties=species:S:1:pos:R:3 -1809.94752430=T 14380=T Molecule=T pbc="F F F" CC1CC2C3C1CN23=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14381=T Molecule=T -1936.50175148=T CC1CC2C3CC1C23=T
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
Properties=species:S:1:pos:R:3 14382=T Molecule=T -1817.93069976=T pbc="F F F" CC1CC2C3CC1N23=T
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
Properties=species:S:1:pos:R:3 14383=T CC1CC2C3OC1C23=T Molecule=T pbc="F F F" -1744.11236835=T
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
Properties=species:S:1:pos:R:3 -1812.88489612=T CC1CC2CC3C2N13=T Molecule=T pbc="F F F" 14384=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OC2C3C1CN23=T Molecule=T -1627.99927123=T 14385=T
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
Properties=species:S:1:pos:R:3 CC1OC2C3CC1C23=T Molecule=T 14386=T pbc="F F F" -1751.17749747=T
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
Properties=species:S:1:pos:R:3 -1631.03076947=T 14387=T CC1OC2C3CC1N23=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14388=T Molecule=T -1558.14177959=T CC1OC2C3OC1C23=T
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 
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H       1.17475183      -2.86498704      -0.27504595 
20
Properties=species:S:1:pos:R:3 -1915.03528005=T CC1CC2C3CC3C12=T 14389=T Molecule=T pbc="F F F"
C      -0.19813426       1.60969584      -0.02195841 
C       0.05000582       0.09616080       0.02147072 
C      -1.17997595      -0.67953405      -0.45205175 
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H       0.31532632      -1.52311983       1.58217036 
19
Properties=species:S:1:pos:R:3 14390=T Molecule=T -1790.87374648=T pbc="F F F" CC1CC2C3CC3N12=T
C      -0.09215858       1.59055783      -0.03451800 
C       0.01567934       0.06582356      -0.09252453 
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H       1.84400762       1.84032400      -1.31511172 
H       3.42619815      -0.63533802      -0.19965566 
19
Properties=species:S:1:pos:R:3 -1789.39909922=T Molecule=T 14391=T pbc="F F F" CC1CC2C3CN3C12=T
C      -0.04539248       1.59193871       0.00734616 
C       0.06366401       0.06630502      -0.06290692 
C      -1.09014319      -0.60077798       0.68835545 
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C       1.79286647      -0.32602886      -1.93888360 
C       2.55995885       0.78429636      -1.32442057 
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C       1.28614482      -0.84181181       0.02134951 
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H      -1.01727168      -1.69214164       0.66646119 
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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
Properties=species:S:1:pos:R:3 -1791.23519193=T Molecule=T pbc="F F F" 14392=T CC1CC2C3NC3C12=T
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 
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H       2.41165080      -0.49250949       2.73020957 
H       0.15876584      -1.56750874       1.59381767 
18
Properties=species:S:1:pos:R:3 CC1CC2C3OC3C12=T Molecule=T -1731.05138627=T pbc="F F F" 14393=T
C      -0.05601746       1.59573998       0.02252648 
C       0.08614114       0.06875776       0.03308058 
C      -1.12812743      -0.62570127      -0.58022001 
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O       2.32712507       1.07024791       1.15430527 
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C       0.69202610      -0.76224065       1.14638270 
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H       2.40073410      -0.38562246       2.75050069 
H       0.16466937      -1.59626045       1.59404941 
18
Properties=species:S:1:pos:R:3 14394=T CC1OC2C3CC3C12=T Molecule=T pbc="F F F" -1728.83878788=T
C      -0.21702235       1.62780575      -0.03218521 
C       0.05966577       0.12664973       0.01666404 
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C       2.68174962      -0.13271201       0.18886819 
C       2.63410534       1.14754567       0.97260679 
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C       0.76579111      -0.66865014       1.07804336 
H       0.34557980       2.13425816      -0.82253932 
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H       2.57289062      -0.52154532       2.50358925 
H       0.24395066      -1.48219504       1.56563552 
17
Properties=species:S:1:pos:R:3 14395=T Molecule=T CC1OC2C3CN3C12=T pbc="F F F" -1602.98172372=T
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C       0.07774144       0.10832406      -0.05356656 
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C       1.75676370      -0.31757396      -1.94244152 
C       2.57331739       0.75640294      -1.32224732 
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C       1.28090694      -0.83875156       0.02073450 
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H      -1.11273635       1.84900846       0.17358626 
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H       2.15835422       1.60432585      -0.79907092 
H       1.28897358      -1.61683299       0.77412855 
17
Properties=species:S:1:pos:R:3 -1606.34956704=T 14396=T CC1OC2C3NC3C12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC2C3OC3C12=T -1545.77294045=T 14397=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 14398=T Molecule=T pbc="F F F" CC12CC3CC1CC23=T -1950.73554876=T
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 
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H       0.28135814      -2.95563388       1.36744560 
H       1.63430001      -2.35986467       0.38442158 
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H      -1.50199735      -1.66207579       2.20682490 
H      -1.52981464       0.11531220       2.03053584 
H      -2.22823484      -0.62899401      -0.44836676 
18
Properties=species:S:1:pos:R:3 CC12CC3CC1OC23=T Molecule=T 14399=T pbc="F F F" -1763.19995138=T
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 
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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 
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H       0.94312862      -0.37069608       2.05895822 
H      -2.26093277      -0.65429746      -0.22320769 
18
Properties=species:S:1:pos:R:3 14400=T CC12CC3OC1CC23=T Molecule=T pbc="F F F" -1761.91418448=T
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 
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C      -1.29125170      -0.86404143       0.09828926 
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H       1.51553832      -0.95253578      -1.45153394 
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H      -1.50512243       0.08750035       2.05106604 
H      -2.22649422      -0.70847161      -0.43734647 
17
Properties=species:S:1:pos:R:3 CC12NC3CC1OC23=T -1636.97704920=T Molecule=T 14401=T pbc="F F F"
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C      -0.03562657       0.02707735      -0.06430237 
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C      -1.26969574      -0.86858790       0.15576818 
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H      -2.29367543      -0.71112138      -0.18497207 
18
Properties=species:S:1:pos:R:3 pbc="F F F" CC12OC3CC1CC23=T Molecule=T -1765.48283083=T 14402=T
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C      -0.04395640       0.01168077      -0.03995120 
O       0.45027227      -0.72462165      -1.16889516 
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C       0.36099739      -0.78792108       1.30579575 
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C      -1.31023157      -0.87638769       0.07992558 
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H      -2.23840179      -0.68522541      -0.45678848 
17
Properties=species:S:1:pos:R:3 -1641.92747140=T Molecule=T CC12OC3CC1NC23=T pbc="F F F" 14403=T
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C      -0.04177373       0.00904073      -0.04550321 
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H      -1.40589155      -1.73841299       2.04822752 
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16
Properties=species:S:1:pos:R:3 14404=T pbc="F F F" Molecule=T CC12OC3CC1OC23=T -1576.59244051=T
C       0.05484500       1.51139445      -0.11457507 
C      -0.03900022       0.02039967      -0.05147632 
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H      -2.28473630      -0.74067124      -0.21212911 
18
Properties=species:S:1:pos:R:3 -1764.65577335=T 14405=T OC12CC3CC1CC23=T Molecule=T pbc="F F F"
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H      -1.47867047       0.18680757       1.99601401 
H      -2.20352926      -0.58209001      -0.46558027 
16
Properties=species:S:1:pos:R:3 14406=T -1575.23199998=T Molecule=T pbc="F F F" OC12CC3CC1OC23=T
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H      -2.24732815      -0.60736614      -0.23102429 
16
Properties=species:S:1:pos:R:3 pbc="F F F" 14407=T Molecule=T -1575.02805940=T OC12CC3OC1CC23=T
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C      -0.25519622      -1.92490366      -0.45283609 
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C      -1.27798990      -0.83706274       0.08867551 
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H      -1.45511194       0.15915329       2.01372360 
H      -2.20599443      -0.67005754      -0.45444652 
17
Properties=species:S:1:pos:R:3 -1631.38405730=T 14408=T OC12CN3CC1CC23=T Molecule=T pbc="F F F"
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C       0.03302829       0.03869808      -0.07025787 
C       0.42705895      -0.82959966      -1.26220853 
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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 
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H      -0.10532303      -0.53393030      -2.17058645 
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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
Properties=species:S:1:pos:R:3 CC12C3CC1C=OC23=T -1641.85530781=T Molecule=T 14409=T pbc="F F F"
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 
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H      -0.34267445       1.86421823      -1.06711957 
H      -0.83788106       1.91270042       0.63087919 
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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
Properties=species:S:1:pos:R:3 CC12C3CC1C=ON23=T 14410=T Molecule=T -1521.97589885=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14411=T Molecule=T pbc="F F F" -1516.13064815=T CC12C3CN1C=OC23=T
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 
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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
Properties=species:S:1:pos:R:3 14412=T Molecule=T -1514.40625213=T pbc="F F F" 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 
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H      -0.11222475      -2.75468945       1.17287790 
H      -0.15110052      -1.31254896       2.23855333 
H      -2.24374776      -0.77064922       0.60958883 
15
Properties=species:S:1:pos:R:3 14413=T -1513.69402888=T Molecule=T pbc="F F F" CC12C3NC1C=OC23=T
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
Properties=species:S:1:pos:R:3 CC12C3OC1C=OC23=T -1444.16033213=T Molecule=T pbc="F F F" 14414=T
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
Properties=species:S:1:pos:R:3 OC12C3CC1C=OC23=T -1450.72282616=T Molecule=T pbc="F F F" 14415=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14416=T OC12C3NC1C=OC23=T -1322.42286763=T
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
Properties=species:S:1:pos:R:3 14417=T -1626.89297203=T CC12C3COC1CN23=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1752.73623099=T 14418=T Molecule=T pbc="F F F" CC12C3CC1COC23=T
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
Properties=species:S:1:pos:R:3 -1557.78598172=T 14419=T Molecule=T CC12C3OC1COC23=T pbc="F F F"
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 
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H      -0.40797206      -2.68042508       1.43213842 
H      -0.46923720      -1.26480928       3.23717317 
H      -2.10484321      -0.93403222      -0.18414992 
20
Properties=species:S:1:pos:R:3 CC1C2C3CC1C23C=T pbc="F F F" Molecule=T -1939.37825488=T 14420=T
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
Properties=species:S:1:pos:R:3 CC1C2C3CC1C23O=T -1749.40039065=T Molecule=T pbc="F F F" 14421=T
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
Properties=species:S:1:pos:R:3 -1747.20912758=T 14422=T CC1C2C3OC1C23C=T Molecule=T pbc="F F F"
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 
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H       0.49824163      -0.77631511      -2.18148509 
H       3.10662245      -0.90070615      -1.31047584 
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H       0.07772976      -3.59607204       0.03717830 
H       1.35553619      -3.67642417      -1.17945878 
H       1.77072301      -3.74286296       0.53943746 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14423=T CC1C2C3OC1C23O=T -1557.66926496=T
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 
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H      -0.39715967       1.97784224       0.90902786 
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H       3.10240868      -0.88359341      -1.32515635 
H       0.93632646      -0.74322378       2.02129949 
H       1.74699240      -3.58292277       0.24936501 
19
Properties=species:S:1:pos:R:3 CC1C2CC3N1C23C=T 14424=T Molecule=T pbc="F F F" -1816.38890899=T
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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 
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C       1.27185996      -1.68345303      -0.23011033 
C       1.11231607      -3.15415081      -0.05111608 
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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
Properties=species:S:1:pos:R:3 -1814.79754498=T 14425=T Molecule=T pbc="F F F" CC1C2N3CC1C23C=T
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 
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H       3.21800966      -0.80450535       1.06480470 
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H       0.74594797      -0.80907595       2.02295543 
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H       1.32445169      -3.63962540      -1.17371288 
H       1.80823817      -3.70839520       0.52862096 
19
Properties=species:S:1:pos:R:3 14426=T CN1C2C3CC1C23C=T Molecule=T pbc="F F F" -1808.66426743=T
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 
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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
Properties=species:S:1:pos:R:3 -1565.36441358=T 14427=T Molecule=T pbc="F F F" OC1C2C3CC1C23O=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC1C2C3NC1C23O=T Molecule=T -1439.05240505=T 14428=T
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
Properties=species:S:1:pos:R:3 OC1C2C3OC1C23O=T Molecule=T pbc="F F F" -1374.84500867=T 14429=T
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
Properties=species:S:1:pos:R:3 -1775.83046197=T Molecule=T 14430=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14431=T CC12OC3=NCC1C23 Molecule=T pbc="F F F" -1459.63471564=T
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
Properties=species:S:1:pos:R:3 -1589.04348339=T OC12CC3=CCC1C23 Molecule=T pbc="F F F" 14432=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC12CC3C=CC1C23 Molecule=T -1822.36781922=T 14433=T
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
Properties=species:S:1:pos:R:3 14434=T -1701.40344638=T CC12CC3C=CC1N23 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14435=T -1632.41317283=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1634.62828126=T 14436=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC12CN3C=NC1C23 Molecule=T 14437=T pbc="F F F" -1389.13528181=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14438=T CC12CC3CCC1C23=T -1960.37095666=T
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 
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H       1.61422254      -1.82640979       1.64955220 
H      -0.74106243      -0.31121038       2.03696298 
H      -2.17211293      -0.89888387      -0.14500052 
18
Properties=species:S:1:pos:R:3 14439=T CC12CC3COC1C23=T Molecule=T pbc="F F F" -1769.22655232=T
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 
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H      -0.67768173      -0.38028488       2.07850719 
H      -2.17376407      -0.93976351      -0.13213691 
18
Properties=species:S:1:pos:R:3 14440=T -1770.88819740=T CC12CC3OCC1C23=T Molecule=T pbc="F F F"
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 
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C      -1.08546228      -1.02552373      -0.04759549 
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H       0.74158441      -0.40869419      -2.03237015 
H       1.91547861      -0.98844171      -0.81804870 
H      -0.45289313      -2.58780046      -1.61244941 
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H      -0.71112553      -0.34944151       2.05545677 
H      -2.16020215      -0.93381326      -0.13198922 
18
Properties=species:S:1:pos:R:3 14441=T -1771.81628390=T Molecule=T CC12OC3CCC1C23=T pbc="F F F"
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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 
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16
Properties=species:S:1:pos:R:3 pbc="F F F" 14442=T Molecule=T -1577.51550694=T CC12OC3COC1C23=T
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C      -1.11246573      -1.05974543      -0.01357681 
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18
Properties=species:S:1:pos:R:3 OC12CC3CCC1C23=T -1772.97717642=T Molecule=T pbc="F F F" 14443=T
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H      -0.73740476      -0.25755655       2.00436991 
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16
Properties=species:S:1:pos:R:3 14444=T Molecule=T pbc="F F F" OC12CC3COC1C23=T -1581.63887166=T
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C       0.38619143      -2.85977488       0.37527066 
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H      -0.67511169      -0.32474450       2.05136168 
H      -2.15753791      -0.89641904      -0.16328827 
16
Properties=species:S:1:pos:R:3 pbc="F F F" -1583.09218359=T Molecule=T 14445=T OC12CC3OCC1C23=T
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O       0.38634575      -2.87791315       0.23698803 
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C      -0.26361736      -0.83132808       1.19365934 
C      -1.06991620      -1.00027132      -0.07055093 
H       0.66017591       1.76181820       0.44205329 
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H       1.58582552      -1.92533306       1.64932032 
H      -0.70628944      -0.29200135       2.02268638 
H      -2.14078476      -0.89238871      -0.16944504 
17
Properties=species:S:1:pos:R:3 OC12CN3CCC1C23=T Molecule=T pbc="F F F" 14446=T -1642.03665805=T
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C       0.04769377       0.02171946      -0.02132390 
C       0.85328015      -0.79647301      -1.02027906 
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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 
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H       1.89545005      -1.04713607      -0.78599703 
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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
Properties=species:S:1:pos:R:3 CC12CC3C1C=CC23 -1806.91665356=T Molecule=T pbc="F F F" 14447=T
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C       0.01750180       0.00199565      -0.03218036 
C       0.55920033      -0.95152950      -1.12696598 
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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 
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H      -0.56990251       1.89668775      -0.87534489 
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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
Properties=species:S:1:pos:R:3 14448=T CC12CN3C1C=CC23 Molecule=T pbc="F F F" -1674.66401289=T
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C       0.01237993       0.03974312      -0.02374065 
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C      -0.31669000      -0.98801032       2.23880428 
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C      -1.19178440      -0.94811371       0.18924877 
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H      -2.50629978      -1.05678385       2.10621238 
H      -1.97981709      -1.03883214      -0.56038604 
16
Properties=species:S:1:pos:R:3 14449=T Molecule=T CC12OC3C1C=CC23 pbc="F F F" -1613.38708573=T
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C      -0.00784864      -0.00750420       0.01732874 
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C      -0.37988205      -1.05743367       2.24856609 
C      -1.57331722      -1.06908077       1.64261518 
C      -1.24877192      -0.97636185       0.16744401 
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H      -2.02450585      -0.96532463      -0.59678558 
16
Properties=species:S:1:pos:R:3 -1622.06114912=T Molecule=T OC12CC3C1C=CC23 pbc="F F F" 14450=T
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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 
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C       0.48564748      -0.94078600      -1.18869080 
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H      -0.55251663      -0.91969328      -3.26797891 
H       1.52626792      -0.94892632      -1.51686367 
15
Properties=species:S:1:pos:R:3 -1491.49901896=T OC12CN3C1C=CC23 Molecule=T pbc="F F F" 14451=T
O      -0.03693096       1.41411158       0.06745977 
C       0.03729923       0.03793295       0.01841841 
C       0.71237406      -0.95858409       0.97121410 
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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 
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H       1.80353691      -1.03778157       0.95445102 
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H       1.50052970      -1.01692968      -1.47634144 
20
Properties=species:S:1:pos:R:3 -1951.12209460=T CC12CC3C1CCC23=T Molecule=T 14452=T pbc="F F F"
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 
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H      -0.52437818       1.90131348      -0.91410290 
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H       1.69618673      -0.94285257      -1.22371202 
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H      -0.20578874      -1.80653191       2.92322346 
H      -0.21131156      -0.04341961       2.91059000 
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H      -2.32341745      -0.05869546       1.76500438 
H      -1.95987954      -0.95665944      -0.71372253 
18
Properties=species:S:1:pos:R:3 14453=T pbc="F F F" Molecule=T CC12CC3C1COC23=T -1762.00580086=T
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 
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C      -1.19574312      -0.95545712       0.14541639 
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H      -0.51470565       1.90492106      -0.91143314 
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19
Properties=species:S:1:pos:R:3 -1819.78436273=T 14454=T Molecule=T pbc="F F F" CC12CN3C1CCC23=T
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C       0.01247115       0.04907455      -0.02458523 
C       0.56485966      -0.95575486      -1.04760080 
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C      -0.32223335      -0.97597643       2.27778872 
C      -1.69442809      -0.98791507       1.54857523 
C      -1.19297960      -0.93057649       0.11189839 
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H      -1.91619573      -1.02037295      -0.70236046 
18
Properties=species:S:1:pos:R:3 pbc="F F F" 14455=T Molecule=T -1757.38231110=T CC12OC3C1CCC23=T
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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 
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16
Properties=species:S:1:pos:R:3 14456=T CC12OC3C1COC23=T -1566.59684218=T pbc="F F F" Molecule=T
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H      -2.04337388      -0.97029385      -0.57517108 
18
Properties=species:S:1:pos:R:3 14457=T -1766.66066610=T Molecule=T pbc="F F F" OC12CC3C1CCC23=T
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C       0.04134021      -0.00940694       0.03413934 
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C       0.04354120      -1.86897564       0.00178229 
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C      -1.77596522      -0.89674516      -1.45174061 
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16
Properties=species:S:1:pos:R:3 -1576.75998554=T OC12CC3C1COC23=T Molecule=T pbc="F F F" 14458=T
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C      -1.68095417      -0.87878916      -1.47478584 
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17
Properties=species:S:1:pos:R:3 pbc="F F F" -1636.94128116=T Molecule=T OC12CN3C1CCC23=T 14459=T
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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
Properties=species:S:1:pos:R:3 CC12CC3CC1C2C3=T 14460=T Molecule=T pbc="F F F" -1980.19523580=T
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
Properties=species:S:1:pos:R:3 -1789.07969690=T CC12CC3CC1C2O3=T 14461=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14462=T CC12CC3CC1N2C3=T Molecule=T pbc="F F F" -1856.72898272=T
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
Properties=species:S:1:pos:R:3 -1600.03305672=T 14463=T CC12CC3OC1C2O3=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC12OC3CC1C2C3=T pbc="F F F" Molecule=T -1791.60667754=T 14464=T
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
Properties=species:S:1:pos:R:3 -1602.88132220=T CC12OC3CC1C2O3=T Molecule=T pbc="F F F" 14465=T
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
Properties=species:S:1:pos:R:3 OC12CC3CC1C2C3=T 14466=T Molecule=T pbc="F F F" -1791.10341494=T
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
Properties=species:S:1:pos:R:3 OC12CC3CC1C2O3=T Molecule=T 14467=T pbc="F F F" -1599.09681259=T
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
Properties=species:S:1:pos:R:3 OC12CC3OC1C2O3=T 14468=T Molecule=T pbc="F F F" -1408.92755797=T
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
Properties=species:S:1:pos:R:3 CC12C3CC1CCC23=T 14469=T Molecule=T -1942.21899025=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14470=T CC12C3CC1CCN23=T -1817.93822987=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 14471=T -1751.31241200=T Molecule=T pbc="F F F" CC12C3CC1COC23=T
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
Properties=species:S:1:pos:R:3 -1756.04069585=T 14472=T Molecule=T pbc="F F F" CC12C3CC1OCC23=T
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
Properties=species:S:1:pos:R:3 14473=T -1631.27675318=T Molecule=T pbc="F F F" CC12C3CC1OCN23=T
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
Properties=species:S:1:pos:R:3 CC12CC3CC1C23O=T -1752.43377142=T Molecule=T 14474=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14475=T -1561.84345795=T CC12CC3CO1C23O=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OC12C3CC1OCC23=T -1565.53007608=T Molecule=T pbc="F F F" 14476=T
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 
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H       1.36197471      -2.73721346      -0.49898797 
H       2.20989718      -1.21009076      -0.91213359 
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H      -0.37368379      -2.76691988       1.35477760 
H      -0.75949353      -1.25008798       2.23850260 
H      -2.07158787      -0.89088646      -0.14691069 
20
Properties=species:S:1:pos:R:3 CC12CC3CC1C3C2=T pbc="F F F" Molecule=T -1979.67440294=T 14477=T
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 
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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
Properties=species:S:1:pos:R:3 CC12CC3CC1C3O2=T 14478=T Molecule=T pbc="F F F" -1790.99234576=T
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
Properties=species:S:1:pos:R:3 14479=T -1854.70338215=T CC12CC3CC1N3C2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14480=T CC12CC3CO1C3O2=T pbc="F F F" -1604.14951884=T Molecule=T
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
Properties=species:S:1:pos:R:3 OC12CC3CC1C3C2=T Molecule=T 14481=T pbc="F F F" -1792.52974396=T
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
Properties=species:S:1:pos:R:3 -1666.46183662=T Molecule=T pbc="F F F" 14482=T OC12CC3CC1N3C2=T
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
Properties=species:S:1:pos:R:3 -1652.65349076=T CC12C3C1C1CC2N31=T Molecule=T pbc="F F F" 14483=T
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
Properties=species:S:1:pos:R:3 14484=T -1773.81490156=T CC12C3C4C1C4CC23=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14485=T Molecule=T pbc="F F F" CC12C3C4C1C4OC23=T -1585.31356711=T
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
Properties=species:S:1:pos:R:3 CC12C3C4N1C2C34O=T 14486=T -1463.58677027=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14487=T Molecule=T CC12C3C4N1C4CC23=T pbc="F F F" -1654.56111954=T
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
Properties=species:S:1:pos:R:3 -1397.14042011=T 14488=T OC12C3C4C1C4OC23=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1781.93863915=T CC1C#CC2CC1C2=T Molecule=T 14489=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C#CC2CC1O2=T -1586.76687904=T 14490=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14491=T Molecule=T -1646.41416411=T pbc="F F F" CC1C#CC2CN1C2=T
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 
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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
Properties=species:S:1:pos:R:3 14492=T Molecule=T -1700.73765884=T pbc="F F F" CC1C#NC2CC1C2=T
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
Properties=species:S:1:pos:R:3 14493=T -1571.80328824=T CC1C#NC2CC1N2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C#NC2CC1O2=T Molecule=T -1504.81790744=T pbc="F F F" 14494=T
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
Properties=species:S:1:pos:R:3 CC1C#NC2CN1C2=T -1563.86215591=T Molecule=T pbc="F F F" 14495=T
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
Properties=species:S:1:pos:R:3 NC1C#NC2CC1C2=T -1580.49303937=T Molecule=T 14496=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14497=T Molecule=T pbc="F F F" -1451.56243383=T NC1C#NC2CC1N2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14498=T Molecule=T -1384.36558234=T NC1C#NC2CC1O2=T
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
Properties=species:S:1:pos:R:3 OC1C#CC2CC1C2=T 14499=T -1598.57346970=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14500=T -1470.51761236=T OC1C#CC2CC1N2=T
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
Properties=species:S:1:pos:R:3 14501=T OC1C#CC2CC1O2=T pbc="F F F" -1403.02018383=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1515.74974990=T OC1C#NC2CC1C2=T Molecule=T pbc="F F F" 14502=T
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
Properties=species:S:1:pos:R:3 -1386.83294957=T OC1C#NC2CC1N2=T Molecule=T pbc="F F F" 14503=T
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
Properties=species:S:1:pos:R:3 14504=T OC1C#NC2CC1O2=T Molecule=T pbc="F F F" -1319.30226304=T
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
Properties=species:S:1:pos:R:3 14505=T -1755.14586735=T CC1C=OC2CC1C2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1563.17189549=T 14506=T Molecule=T pbc="F F F" CC1C=OC2CC1O2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14507=T Molecule=T CC1C=OC2CN1C2=T -1620.20560362=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1576.29374600=T Molecule=T 14508=T OC1C=OC2CC1C2=T
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
Properties=species:S:1:pos:R:3 -1443.43806873=T 14509=T Molecule=T OC1C=OC2CC1N2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1384.00539190=T Molecule=T OC1C=OC2CC1O2=T 14510=T
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
Properties=species:S:1:pos:R:3 -1872.49327560=T Molecule=T pbc="F F F" CC1COC2CC1C2=T 14511=T
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
Properties=species:S:1:pos:R:3 14512=T CC1COC2CC1O2=T Molecule=T pbc="F F F" -1681.72976951=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1CC2CC1C2=T Molecule=T 14513=T -2060.26105148=T
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
Properties=species:S:1:pos:R:3 14514=T -1869.33000037=T Molecule=T pbc="F F F" CCC1CC2CC1O2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14515=T Molecule=T CCC1OC2CC1C2=T -1880.55551726=T
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
Properties=species:S:1:pos:R:3 14516=T CCC1OC2CC1O2=T -1690.51992215=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14517=T Molecule=T pbc="F F F" COC1CC2CC1C2=T -1873.38810410=T
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
Properties=species:S:1:pos:R:3 COC1CC2CC1O2=T Molecule=T pbc="F F F" 14518=T -1681.01315370=T
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
Properties=species:S:1:pos:R:3 OCC1OC2CC1C2=T Molecule=T pbc="F F F" -1692.75448337=T 14519=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14520=T Molecule=T OCC1OC2CC1N2=T -1564.75949445=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14521=T Molecule=T -1502.63103694=T OCC1OC2CC1O2=T
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
Properties=species:S:1:pos:R:3 14522=T pbc="F F F" Molecule=T CC1CC1C1CCC1=T -2080.79441633=T
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
Properties=species:S:1:pos:R:3 14523=T CC1CC1C1CCO1=T Molecule=T pbc="F F F" -1895.37164333=T
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
Properties=species:S:1:pos:R:3 -1889.97568941=T CC1CC1C1COC1=T Molecule=T pbc="F F F" 14524=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1770.41756530=T Molecule=T CC1CN1C1CCO1=T 14525=T
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
Properties=species:S:1:pos:R:3 CC1CO1C1CCC1=T pbc="F F F" Molecule=T 14526=T -1897.05399622=T
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
Properties=species:S:1:pos:R:3 14527=T -1707.53295888=T CC1CO1C1CCO1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CO1C1COC1=T 14528=T Molecule=T pbc="F F F" -1705.34546087=T
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
Properties=species:S:1:pos:R:3 OC1CC1C1CCC1=T 14529=T Molecule=T -1894.12791956=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1706.28609756=T 14530=T Molecule=T pbc="F F F" OC1CC1C1CCO1=T
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
Properties=species:S:1:pos:R:3 -1703.04312863=T OC1CC1C1COC1=T 14531=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1797.13754599=T CC1C#CC2CCC12=T Molecule=T pbc="F F F" 14532=T
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
Properties=species:S:1:pos:R:3 -1669.28123667=T Molecule=T pbc="F F F" CC1C#CC2CCN12=T 14533=T
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
Properties=species:S:1:pos:R:3 14534=T -1605.15792656=T Molecule=T pbc="F F F" CC1C#CC2COC12=T
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
Properties=species:S:1:pos:R:3 14535=T Molecule=T -1715.48099381=T pbc="F F F" CC1C#NC2CCC12=T
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
Properties=species:S:1:pos:R:3 -1586.61941431=T 14536=T Molecule=T pbc="F F F" CC1C#NC2CCN12=T
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
Properties=species:S:1:pos:R:3 -1522.65486410=T 14537=T Molecule=T CC1C#NC2COC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14538=T -1595.03557131=T Molecule=T pbc="F F F" NC1C#NC2CCC12=T
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
Properties=species:S:1:pos:R:3 -1462.71515962=T Molecule=T 14539=T pbc="F F F" NC1C#NC2CNC12=T
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
Properties=species:S:1:pos:R:3 14540=T NC1C#NC2COC12=T Molecule=T pbc="F F F" -1400.00939340=T
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
Properties=species:S:1:pos:R:3 14541=T OC1C#CC2CCC12=T -1611.36587773=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C#CC2COC12=T 14542=T Molecule=T -1417.54891057=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14543=T OC1C#NC2CCC12=T Molecule=T pbc="F F F" -1528.39218317=T
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
Properties=species:S:1:pos:R:3 OC1C#NC2CNC12=T Molecule=T 14544=T pbc="F F F" -1399.29717015=T
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
Properties=species:S:1:pos:R:3 14545=T -1333.63081426=T Molecule=T pbc="F F F" OC1C#NC2COC12=T
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
Properties=species:S:1:pos:R:3 -1775.69491993=T Molecule=T pbc="F F F" CC1C=OC2CCC12=T 14546=T
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
Properties=species:S:1:pos:R:3 CC1C=OC2CCN12=T Molecule=T pbc="F F F" 14547=T -1648.39834905=T
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
Properties=species:S:1:pos:R:3 14548=T CC1C=OC2COC12=T Molecule=T -1582.40506072=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14549=T -1592.58828438=T Molecule=T OC1C=OC2CCC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1396.28763474=T 14550=T Molecule=T pbc="F F F" OC1C=OC2COC12=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14551=T Molecule=T CC1COC2CCC12=T -1890.41620105=T
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
Properties=species:S:1:pos:R:3 14552=T Molecule=T -1767.88932964=T pbc="F F F" CC1COC2CCN12=T
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
Properties=species:S:1:pos:R:3 14553=T CC1COC2COC12=T -1698.31233474=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC1CC2CCC12=T Molecule=T pbc="F F F" 14554=T -2078.64519640=T
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
Properties=species:S:1:pos:R:3 -1886.69506990=T Molecule=T pbc="F F F" CCC1CC2COC12=T 14555=T
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
Properties=species:S:1:pos:R:3 14556=T -1892.59867899=T Molecule=T pbc="F F F" CCC1OC2CCC12=T
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
Properties=species:S:1:pos:R:3 -1699.95766457=T CCC1OC2COC12=T Molecule=T 14557=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14558=T Molecule=T -1888.77714632=T COC1CC2CCC12=T
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
Properties=species:S:1:pos:R:3 COC1CC2COC12=T -1695.31911457=T Molecule=T 14559=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1OC2CCC12=T Molecule=T -1705.62282005=T pbc="F F F" 14560=T
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
Properties=species:S:1:pos:R:3 -1513.24347708=T pbc="F F F" Molecule=T OCC1OC2COC12=T 14561=T
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
Properties=species:S:1:pos:R:3 C#CC#CC#CC#C=T Molecule=T 14562=T pbc="F F F" -1261.51679857=T
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
Properties=species:S:1:pos:R:3 14563=T pbc="F F F" Molecule=T C#CC#CC#CC#N=T -1172.04210591=T
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
Properties=species:S:1:pos:R:3 N#CC#CC#CC#N=T 14564=T Molecule=T pbc="F F F" -1080.30084905=T
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
Properties=species:S:1:pos:R:3 -1512.73205687=T 14565=T Molecule=T pbc="F F F" C#CCC#CCC#C=T
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
Properties=species:S:1:pos:R:3 14566=T C#CCC#CCC#N=T Molecule=T -1429.92214228=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14567=T -1346.38180667=T Molecule=T pbc="F F F" N#CCC#CCC#N=T
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
Properties=species:S:1:pos:R:3 -1442.42275841=T C#CC#CCCC#N=T Molecule=T pbc="F F F" 14568=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1525.20506258=T Molecule=T C#CCCC#CC#C=T 14569=T
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
Properties=species:S:1:pos:R:3 14570=T -1438.19020704=T C#CCCC#CC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14571=T Molecule=T pbc="F F F" N#CCCC#CC#N=T -1354.41643791=T
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
Properties=species:S:1:pos:R:3 C#CCCCCC#C=T 14572=T Molecule=T -1796.56462985=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1714.79638098=T 14573=T Molecule=T C#CCCCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1585.09707634=T 14574=T Molecule=T pbc="F F F" C#CCCNCC#N=T
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
Properties=species:S:1:pos:R:3 -1601.68277912=T Molecule=T 14575=T pbc="F F F" C#CCCOCC#C=T
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
Properties=species:S:1:pos:R:3 C#CCCOCC#N=T pbc="F F F" Molecule=T -1517.97991855=T 14576=T
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
Properties=species:S:1:pos:R:3 -1586.93505158=T Molecule=T pbc="F F F" C#CCNCCC#N=T 14577=T
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
Properties=species:S:1:pos:R:3 14578=T C#CCOCCC#N=T -1519.34851671=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14579=T -1632.42133046=T pbc="F F F" N#CCCCCC#N=T Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" N#CCCNCC#N=T Molecule=T 14580=T -1502.40450602=T
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
Properties=species:S:1:pos:R:3 -1434.92715780=T 14581=T N#CCCOCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1226.42207650=T Molecule=T pbc="F F F" O=CC#CC#CC#C 14582=T
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
Properties=species:S:1:pos:R:3 O=CC#CC#CC#N pbc="F F F" Molecule=T -1135.66287196=T 14583=T
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
Properties=species:S:1:pos:R:3 14584=T -1191.09956849=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14585=T -1492.34992180=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14586=T Molecule=T pbc="F F F" O=CC#CCCC#N -1409.08631787=T
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
Properties=species:S:1:pos:R:3 -1490.22015466=T 14587=T Molecule=T pbc="F F F" 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 
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C       2.38755979       5.52490950      -3.01803831 
C       2.97271725       6.51763132      -2.68203329 
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H       3.49118002       7.39442776      -2.38201629 
13
Properties=species:S:1:pos:R:3 pbc="F F F" -1407.10338795=T Molecule=T 14588=T O=CCC#CCC#N
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C       1.35889082       1.57532383      -0.39704361 
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C       1.56401125       4.45436947      -3.33309335 
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H       0.57788260       4.59878713      -3.79284254 
14
Properties=species:S:1:pos:R:3 14589=T pbc="F F F" Molecule=T O=CCC#CCC=O -1467.48485909=T
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C       1.57299034       3.27599735      -2.35486739 
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H       3.16797046       5.42767482      -2.26754603 
14
Properties=species:S:1:pos:R:3 pbc="F F F" -1422.70139082=T Molecule=T O=CNC=NCC#C 14590=T
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C       2.05210677       0.39302876       0.02411114 
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C       4.20813154      -0.55162218      -0.07106898 
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C       3.65774516      -1.92046997       2.14947969 
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H       5.10054944       0.06822889       0.08854160 
H       3.43895244      -2.46610871       3.03425171 
13
Properties=species:S:1:pos:R:3 -1339.39574375=T Molecule=T pbc="F F F" O=CNC=NCC#N 14591=T
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C       2.03217741       0.38706251       0.00679186 
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C       3.85805510      -1.29007371       1.21460570 
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H       5.07826440      -0.01724265       0.08607337 
13
Properties=species:S:1:pos:R:3 14592=T -1349.76784776=T Molecule=T pbc="F F F" O=COC=NCC#C
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C       0.28164461       1.41827270      -0.30956310 
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C       1.52330161       3.17113038       0.69154365 
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C       1.84423596       5.32396727      -0.20061336 
C       2.40275448       5.76785422       1.07767512 
C       2.85834242       6.11171423       2.13565347 
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H       2.57798695       5.49326414      -0.99883876 
H       0.98220441       5.95183573      -0.45964172 
H       3.26454766       6.43447888       3.06281827 
12
Properties=species:S:1:pos:R:3 O=COC=NCC#N pbc="F F F" Molecule=T 14593=T -1264.76039502=T
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C       0.24425660       1.25463960       0.46012213 
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C       1.32184773       3.29940489       0.09020810 
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C       2.39312183       5.36665880      -0.19312513 
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H       1.91573951       6.18068056      -0.75112762 
14
Properties=species:S:1:pos:R:3 pbc="F F F" 14594=T Molecule=T O=CCN=CNC=O -1391.57503863=T
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C       0.59214343       2.24838105       0.21122783 
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H       1.50423422       5.71008958      -3.91803540 
13
Properties=species:S:1:pos:R:3 pbc="F F F" 14595=T Molecule=T O=CCN=COC=O -1323.23862994=T
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H       1.53548532       4.55030993       0.04983882 
H       1.56591134       6.54549556      -0.48860839 
13
Properties=species:S:1:pos:R:3 14596=T -1371.08497194=T Molecule=T pbc="F F F" N=COCC#CC#C
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C      -0.59042506      -2.39320585      -0.57819093 
C      -1.98331736      -2.72022063      -0.29924073 
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C      -5.59226701      -3.55526370       0.43933094 
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H       0.04198675      -2.68251606       0.27328232 
H      -6.60745550      -3.78994890       0.64464692 
12
Properties=species:S:1:pos:R:3 14597=T -1282.63688477=T Molecule=T pbc="F F F" N=COCC#CC#N
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C      -0.37562501      -0.11966528       0.11124226 
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C      -0.66167280      -2.35466690      -0.59108762 
C      -2.04523023      -2.64297177      -0.22138339 
C      -3.18970955      -2.87162512       0.08745595 
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H      -0.18479564       1.63168541       0.74765755 
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H      -0.38949747      -2.92696832      -1.48277305 
H       0.00948941      -2.66989395       0.22039759 
14
Properties=species:S:1:pos:R:3 -1499.17910735=T pbc="F F F" Molecule=T O=CCCC#CC#C 14598=T
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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 
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H       0.47023490       3.76015179      -0.58682005 
H       6.74271157       6.13930011      -1.29201235 
13
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1411.86932236=T O=CCCC#CC#N 14599=T
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C       0.04042085       1.02275799      -0.23389625 
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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 
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H       0.88224191       2.88167822      -2.03615940 
H       0.48496696       3.77167142      -0.57384049 
13
Properties=species:S:1:pos:R:3 -1392.90347617=T pbc="F F F" Molecule=T O=CNCC#CC#C 14600=T
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C       0.08616003       1.32770318      -0.39950606 
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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
Properties=species:S:1:pos:R:3 -1305.12431410=T Molecule=T pbc="F F F" O=CNCC#CC#N 14601=T
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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
Properties=species:S:1:pos:R:3 -1320.94508283=T 14602=T Molecule=T pbc="F F F" O=COCC#CC#C
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C       0.52236003       1.28603018      -0.28962592 
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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
Properties=species:S:1:pos:R:3 O=COCC#CC#N pbc="F F F" Molecule=T 14603=T -1232.02448104=T
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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
Properties=species:S:1:pos:R:3 14604=T Molecule=T pbc="F F F" -1338.08550398=T N=COCC#CC=O
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C      -0.42080330      -0.13781874       0.10971095 
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C      -2.02933254      -2.69415431      -0.26708929 
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H       0.01857265      -2.68167710       0.19979972 
H      -5.20943568      -2.38062943       0.33920251 
14
Properties=species:S:1:pos:R:3 -1466.14889143=T 14605=T Molecule=T pbc="F F F" O=CCCC#CC=O
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C      -0.02059427       1.11819038      -0.09407279 
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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 
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H       0.48020744       3.60088846      -1.10064281 
H       5.51329576       4.80151535      -0.43682111 
13
Properties=species:S:1:pos:R:3 14606=T -1359.90338071=T Molecule=T pbc="F F F" O=CNCC#CC=O
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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 
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H       5.07317815       4.84609815      -0.58622629 
12
Properties=species:S:1:pos:R:3 14607=T pbc="F F F" Molecule=T -1287.72786909=T O=COCC#CC=O
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C       0.43178775       1.27756458      -0.28407446 
O       0.67327454       2.07671489       0.78234958 
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17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1645.86321079=T 14608=T N=COCCCC#C
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16
Properties=species:S:1:pos:R:3 -1563.44799966=T N=COCCCC#N Molecule=T pbc="F F F" 14609=T
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H      -1.80783448      -4.61061645       0.87399856 
18
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14610=T O=CCCCCC#C -1771.14798632=T
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
Properties=species:S:1:pos:R:3 14611=T Molecule=T pbc="F F F" O=CCCCCC#N -1689.14128385=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CCCNCC#N -1559.17779772=T 14612=T
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
Properties=species:S:1:pos:R:3 -1575.38950486=T pbc="F F F" Molecule=T O=CCCOCC#C 14613=T
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
Properties=species:S:1:pos:R:3 14614=T -1491.38481224=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14615=T pbc="F F F" Molecule=T -1561.43432177=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1578.42163061=T Molecule=T O=CCOCCC#C 14616=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14617=T Molecule=T -1495.71086252=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14618=T O=CNCCCC#C -1666.52772512=T
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
Properties=species:S:1:pos:R:3 14619=T pbc="F F F" Molecule=T O=CNCCCC#N -1584.50596242=T
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
Properties=species:S:1:pos:R:3 14620=T -1596.39789437=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1513.64633816=T Molecule=T 14621=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1620.71074875=T 14622=T 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
Properties=species:S:1:pos:R:3 -1523.09663076=T N=COCCNC=O Molecule=T pbc="F F F" 14623=T
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
Properties=species:S:1:pos:R:3 14624=T N=COCCOC=N Molecule=T pbc="F F F" -1496.78390371=T
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
Properties=species:S:1:pos:R:3 -1446.78708677=T 14625=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14626=T Molecule=T pbc="F F F" O=CCCCCC=O -1745.73008777=T
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
Properties=species:S:1:pos:R:3 -1641.44805417=T 14627=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14628=T pbc="F F F" Molecule=T -1571.11742039=T 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
Properties=species:S:1:pos:R:3 -1551.98779423=T pbc="F F F" Molecule=T 14629=T O=CCCOCC=O
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Properties=species:S:1:pos:R:3 pbc="F F F" 14631=T Molecule=T -1468.18264962=T O=CNCCOC=O
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Properties=species:S:1:pos:R:3 14632=T -1396.59197683=T pbc="F F F" O=COCCOC=O Molecule=T
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Properties=species:S:1:pos:R:3 14633=T pbc="F F F" Molecule=T CC#CC#CC#CC=T -1547.92969049=T
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Properties=species:S:1:pos:R:3 -1529.40059089=T Molecule=T pbc="F F F" CC#CC#CCC#C=T 14634=T
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Properties=species:S:1:pos:R:3 -1446.29888440=T Molecule=T pbc="F F F" 14635=T CC#CC#CCC#N=T
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Properties=species:S:1:pos:R:3 CC#CC#CCC=O Molecule=T -1507.06376383=T pbc="F F F" 14636=T
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Properties=species:S:1:pos:R:3 14637=T Molecule=T pbc="F F F" CC#CCC#CC#C=T -1528.56474828=T
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Properties=species:S:1:pos:R:3 -1441.70175003=T 14638=T Molecule=T CC#CCC#CC#N=T pbc="F F F"
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Properties=species:S:1:pos:R:3 -1496.03214737=T 14639=T Molecule=T CC#CCC#CC=O pbc="F F F"
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Properties=species:S:1:pos:R:3 CC#CCCC#CC=T 14640=T -1809.76115398=T Molecule=T pbc="F F F"
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Properties=species:S:1:pos:R:3 CC#CCCCC=O 14646=T Molecule=T pbc="F F F" -1777.73118816=T
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H      -3.48463700      -6.90116600       0.08037526 
16
Properties=species:S:1:pos:R:3 -1603.75983546=T 14649=T CC#CCCOC=O pbc="F F F" Molecule=T
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C      -0.01215740      -0.04214065      -0.00600121 
C      -0.07974347      -1.24035177       0.08923890 
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Properties=species:S:1:pos:R:3 14650=T Molecule=T -1649.73055165=T pbc="F F F" CC#CCNCC=O
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C       0.05708731      -0.53235613       0.32839599 
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H      -0.73677860       1.26031276       1.12418233 
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H      -1.66422580      -5.59221224      -0.64555924 
16
Properties=species:S:1:pos:R:3 14651=T CC#CCOCC=O Molecule=T pbc="F F F" -1581.61063373=T
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C      -0.01370590       0.02211349       0.05154457 
C      -0.02591149      -1.18029282       0.01480013 
C      -0.01293224      -2.63434115      -0.02764724 
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H      -0.94583196      -4.99804493       0.74221785 
H      -3.55749177      -4.08797214      -0.24844979 
17
Properties=species:S:1:pos:R:3 -1646.83459545=T Molecule=T 14652=T pbc="F F F" CN=COCC#CC
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C       0.48981205      -0.64880017      -0.88524778 
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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 
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H      -0.83719835       1.84754857       0.24126340 
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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 
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Properties=species:S:1:pos:R:3 -1643.94177680=T 14653=T Molecule=T CN=COCCC#C pbc="F F F"
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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 
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H       2.17477558      -2.17091754      -2.32680842 
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H       0.24170476      -4.44470733      -1.63210125 
H       2.57762844      -5.82729684      -4.88275949 
16
Properties=species:S:1:pos:R:3 -1561.10425179=T Molecule=T 14654=T pbc="F F F" CN=COCCC#N
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C      -1.04706441      -0.66628640      -0.01155815 
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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 
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H      -1.78426426      -4.31191681      -1.10319884 
H      -1.42235900      -4.47354269       0.61325508 
17
Properties=species:S:1:pos:R:3 14655=T -1617.38996864=T Molecule=T CN=COCCC=O pbc="F F F"
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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 
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H      -4.15968648      -4.57290549       0.74982231 
14
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1539.41564202=T CCC#CC#CC#C=T 14656=T
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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 
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H      -1.00789143      -0.38924736       0.01450190 
H       4.15053010      -2.88628555      -7.28943415 
13
Properties=species:S:1:pos:R:3 -1451.52039069=T CCC#CC#CC#N=T Molecule=T pbc="F F F" 14657=T
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 
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H       0.96254109       1.98417475       0.06490533 
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H      -1.00516234      -0.39285727       0.00942394 
12
Properties=species:S:1:pos:R:3 14658=T OCC#CC#CC#C=T Molecule=T pbc="F F F" -1345.41732461=T
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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
Properties=species:S:1:pos:R:3 14659=T Molecule=T -1256.97174749=T pbc="F F F" OCC#CC#CC#N=T
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
Properties=species:S:1:pos:R:3 14660=T -1505.35442804=T CCC#CC#CC=O Molecule=T pbc="F F F"
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 
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H      -1.00703179      -0.38097140       0.01658777 
H       3.48377339      -1.38285788      -6.12634851 
12
Properties=species:S:1:pos:R:3 14661=T pbc="F F F" Molecule=T -1311.45462962=T OCC#CC#CC=O
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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 
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H       0.51401784      -0.34644352      -0.88981772 
H       0.53094026      -0.35647225       0.87997823 
H      -6.99095329      -1.55617265       0.05994072 
18
Properties=species:S:1:pos:R:3 CCC#CC#CCC=T 14662=T Molecule=T pbc="F F F" -1816.22512902=T
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 
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C       2.44679839      -1.69810995      -4.29489876 
C       3.12370926      -2.19446786      -5.48424930 
C       3.17818536      -3.73294778      -5.55239402 
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16
Properties=species:S:1:pos:R:3 CCC#CC#CCO=T 14663=T Molecule=T pbc="F F F" -1622.79533520=T
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C       0.00940710       0.01868127       0.01814078 
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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 
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H       3.74694768      -3.95992647       6.21779794 
14
Properties=species:S:1:pos:R:3 OCC#CC#CCO=T 14664=T Molecule=T -1429.13210786=T pbc="F F F"
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C      -1.37102174      -0.45894253       0.01266050 
C      -2.49424514      -0.90796966       0.02096851 
C      -3.75830215      -1.40824628       0.03035206 
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16
Properties=species:S:1:pos:R:3 CC#CCC#CCO=T Molecule=T 14665=T pbc="F F F" -1613.39649837=T
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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 
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H      -4.75122416      -5.52593552      -1.00196735 
18
Properties=species:S:1:pos:R:3 CCC#CCC#CC=T -1806.27408386=T Molecule=T pbc="F F F" 14666=T
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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 
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C       1.46214586      -5.32634293      -3.70675378 
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H       2.29723251      -6.02324378      -3.57489594 
H       0.65591442      -5.64598438      -3.03728346 
18
Properties=species:S:1:pos:R:3 CCC#CCCC#C=T -1802.72614533=T Molecule=T pbc="F F F" 14667=T
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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 
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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
Properties=species:S:1:pos:R:3 14668=T -1720.70877520=T Molecule=T CCC#CCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1609.94645131=T 14669=T OCC#CCCC#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCC#CCCC#N=T Molecule=T pbc="F F F" -1527.76216367=T 14670=T
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
Properties=species:S:1:pos:R:3 CCC#CCCC=O -1776.91730838=T Molecule=T pbc="F F F" 14671=T
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
Properties=species:S:1:pos:R:3 CCC#CCNC=O Molecule=T 14672=T pbc="F F F" -1671.20204315=T
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
Properties=species:S:1:pos:R:3 14673=T Molecule=T -1650.01795099=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1600.21691700=T 14674=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OCC#CCCC=O 14675=T Molecule=T -1585.80616204=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1478.42046661=T 14676=T OCC#CCNC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14677=T OCC#CCOC=N Molecule=T pbc="F F F" -1457.08263463=T
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
Properties=species:S:1:pos:R:3 OCC#CCOC=O -1406.89944737=T Molecule=T pbc="F F F" 14678=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" COC=NCC#CC Molecule=T -1647.74573920=T 14679=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCN=COCC#C Molecule=T -1640.05372813=T 14680=T
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
Properties=species:S:1:pos:R:3 -1555.65370455=T CCN=COCC#N Molecule=T pbc="F F F" 14681=T
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
Properties=species:S:1:pos:R:3 -1643.17935279=T 14682=T COC=NCCC#C Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC=NCCC#N Molecule=T 14683=T pbc="F F F" -1561.57111884=T
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
Properties=species:S:1:pos:R:3 -1615.80676224=T 14684=T CCN=COCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1617.51547053=T COC=NCCC=O 14685=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14686=T -1627.44643539=T Molecule=T CC#CC#CCCO=T pbc="F F F"
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Properties=species:S:1:pos:R:3 -1717.29324116=T Molecule=T 14690=T pbc="F F F" CCCC#CCC#N=T
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Properties=species:S:1:pos:R:3 14699=T pbc="F F F" Molecule=T -1897.09729437=T CCCC#CCCO=T
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Properties=species:S:1:pos:R:3 pbc="F F F" -1699.70540576=T Molecule=T COCC#CCCO=T 14701=T
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Properties=species:S:1:pos:R:3 -1691.28987627=T COCC#CCOC=T Molecule=T 14702=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 CCOC=NCC#C 14704=T Molecule=T pbc="F F F" -1644.29506463=T
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
Properties=species:S:1:pos:R:3 CCOC=NCC#N 14705=T Molecule=T -1562.34421050=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14706=T -1706.13612280=T Molecule=T CCCN=CNC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 14707=T -1633.57281033=T Molecule=T CCCN=COC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC=NCC=O -1620.48547285=T Molecule=T pbc="F F F" 14708=T
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
Properties=species:S:1:pos:R:3 OCCN=CNC=O -1520.12600094=T Molecule=T pbc="F F F" 14709=T
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
Properties=species:S:1:pos:R:3 14710=T OCCN=COC=O -1447.44848175=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14711=T -1927.07153918=T CCCN=COCC pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCOC=NCCO 14712=T -1742.89939255=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCC#CC#C=T 14713=T Molecule=T -1809.04955825=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14714=T -1722.70425531=T Molecule=T CCCCC#CC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1613.94117659=T CCOCC#CC#C=T Molecule=T 14715=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1526.63578417=T Molecule=T pbc="F F F" 14716=T CCOCC#CC#N=T
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
Properties=species:S:1:pos:R:3 -1614.93201404=T COCCC#CC#C=T Molecule=T pbc="F F F" 14717=T
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
Properties=species:S:1:pos:R:3 14718=T COCCC#CC#N=T Molecule=T -1528.21773554=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14719=T OCCCC#CC#C=T Molecule=T pbc="F F F" -1619.08738175=T
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
Properties=species:S:1:pos:R:3 OCCCC#CC#N=T 14720=T Molecule=T pbc="F F F" -1532.57202375=T
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
Properties=species:S:1:pos:R:3 14721=T CCCCC#CC=O -1776.46550156=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCC#CC=O 14722=T Molecule=T pbc="F F F" -1581.63761664=T
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
Properties=species:S:1:pos:R:3 -1582.26198856=T 14723=T COCCC#CC=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCCCC#CC=O -1586.52089533=T Molecule=T 14724=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14725=T Molecule=T pbc="F F F" CCC#CCCCO=T -1896.24450900=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCC#CCCOC=T -1892.24413614=T 14726=T
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
Properties=species:S:1:pos:R:3 CCCCC#CCC=T Molecule=T pbc="F F F" 14727=T -2085.99270477=T
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
Properties=species:S:1:pos:R:3 14728=T -1893.30525465=T Molecule=T pbc="F F F" CCCCC#CCO=T
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
Properties=species:S:1:pos:R:3 14729=T pbc="F F F" Molecule=T -1892.02325280=T CCOCC#CCC=T
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
Properties=species:S:1:pos:R:3 14730=T Molecule=T -1699.16010003=T pbc="F F F" CCOCC#CCO=T
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
Properties=species:S:1:pos:R:3 COCCC#CCO=T 14731=T Molecule=T -1699.53597820=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14732=T OCCCC#CCO=T -1703.50811314=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14733=T Molecule=T pbc="F F F" -1923.56689879=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1927.17194069=T Molecule=T CCCOC=NCC 14734=T
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
Properties=species:S:1:pos:R:3 -1739.23599227=T CCN=COCCO Molecule=T pbc="F F F" 14735=T
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
Properties=species:S:1:pos:R:3 14736=T -1734.07598191=T Molecule=T COC=NCCCO pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1730.55690880=T COCCN=COC Molecule=T 14737=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14738=T Molecule=T CC#CCCCCO=T -1896.85821326=T
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
Properties=species:S:1:pos:R:3 -1704.90557673=T CC#CCOCCO=T 14739=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCCC#CC=T 14740=T Molecule=T pbc="F F F" -2086.27759407=T
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
Properties=species:S:1:pos:R:3 -1892.16820749=T 14741=T Molecule=T pbc="F F F" CCCOCC#CC=T
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
Properties=species:S:1:pos:R:3 14742=T Molecule=T pbc="F F F" CCOCCC#CC=T -1895.91067396=T
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
Properties=species:S:1:pos:R:3 14743=T Molecule=T pbc="F F F" COCCCC#CC=T -1892.04082307=T
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
Properties=species:S:1:pos:R:3 -1927.48004784=T Molecule=T pbc="F F F" CCCCOC=NC 14744=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN=COCCCO 14745=T -1737.28443782=T
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
Properties=species:S:1:pos:R:3 COCCOC=NC -1733.96114767=T Molecule=T 14746=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2079.69815729=T CCCCCCC#C=T 14747=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1998.30515908=T 14748=T Molecule=T pbc="F F F" CCCCCCC#N=T
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
Properties=species:S:1:pos:R:3 -1868.69056822=T 14749=T Molecule=T CCCCNCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1884.86274225=T 14750=T Molecule=T pbc="F F F" CCCCOCC#C=T
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
Properties=species:S:1:pos:R:3 -1801.61545357=T CCCCOCC#N=T Molecule=T 14751=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCCOCCC#C=T -1889.11976649=T 14752=T
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 
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H       0.31011287      -4.28461571      -2.23630280 
H       3.00019548      -5.61844563      -5.21916706 
19
Properties=species:S:1:pos:R:3 CCCOCCC#N=T Molecule=T pbc="F F F" -1807.12749674=T 14753=T
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 
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H      -0.39788926       1.91062154       0.89981284 
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H      -2.02143114      -4.31814818      -0.88265248 
H      -2.00362968      -4.32781064       0.87898482 
20
Properties=species:S:1:pos:R:3 14754=T -1888.75267345=T Molecule=T pbc="F F F" CCOCCCC#C=T
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
Properties=species:S:1:pos:R:3 -1807.03148779=T 14755=T CCOCCCC#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14756=T Molecule=T -1885.77263098=T COCCCCC#C=T
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 
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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
Properties=species:S:1:pos:R:3 -1804.18259480=T 14757=T Molecule=T COCCCCC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14758=T Molecule=T pbc="F F F" COCCNCC#N=T -1676.16187799=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" COCCOCC#C=T Molecule=T 14759=T -1690.58079057=T
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
Properties=species:S:1:pos:R:3 COCCOCC#N=T Molecule=T 14760=T pbc="F F F" -1608.29233635=T
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
Properties=species:S:1:pos:R:3 14761=T Molecule=T pbc="F F F" OCCCCCC#C=T -1890.25367610=T
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
Properties=species:S:1:pos:R:3 -1808.73831355=T OCCCCCC#N=T Molecule=T pbc="F F F" 14762=T
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 
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H      -3.39614243      -2.22723180      -0.85564479 
H      -2.34344366      -4.52063708      -0.87896563 
H      -2.32664141      -4.52992991       0.87892819 
18
Properties=species:S:1:pos:R:3 OCCCNCC#N=T pbc="F F F" Molecule=T -1678.82565569=T 14763=T
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 
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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 
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H      -0.83088746      -2.44467246       0.87338950 
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H      -2.32772517      -4.44418424      -0.85886713 
H      -2.30820218      -4.46801879       0.90386359 
18
Properties=species:S:1:pos:R:3 14764=T -1694.82275458=T Molecule=T OCCCOCC#C=T pbc="F F F"
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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 
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H      -2.34214965      -4.36552467       0.88563982 
H      -6.42118304      -4.99220512       0.03694936 
17
Properties=species:S:1:pos:R:3 14765=T -1611.41043090=T Molecule=T pbc="F F F" OCCCOCC#N=T
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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 
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H       0.54236673      -0.32736413      -0.89165953 
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H      -2.32923509      -4.40418926       0.88726987 
18
Properties=species:S:1:pos:R:3 -1701.51639809=T OCCOCCC#C=T 14766=T Molecule=T pbc="F F F"
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C       0.00375108       0.04568543      -0.01646769 
C      -1.38041248      -0.58129255       0.03925238 
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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 
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H      -1.93580956      -0.19114411       0.90682482 
H      -3.48424412      -1.70938974      -1.12629454 
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H      -7.54138647      -1.09347413      -2.92365992 
17
Properties=species:S:1:pos:R:3 -1619.05537877=T 14767=T Molecule=T pbc="F F F" OCCOCCC#N=T
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C       0.00262976       0.03554575      -0.02387718 
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C      -3.96441288      -0.13409703      -2.54647559 
C      -5.37014729      -0.49025672      -2.70888323 
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H      -3.37960287      -0.58202307      -3.35658374 
22
Properties=species:S:1:pos:R:3 -2054.46976659=T pbc="F F F" Molecule=T 14768=T CCCCCCC=O
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C       0.03023923       0.06295040       0.04869301 
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C      -2.86525638      -2.59351597      -0.11050811 
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H       0.59415659      -0.29218351      -0.82403239 
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H      -2.42160808      -4.51314860      -1.07320418 
H      -2.36505987      -4.53501261       0.70148632 
H      -4.89488711      -4.32098781       0.78045201 
21
Properties=species:S:1:pos:R:3 14769=T -1950.03336567=T Molecule=T CCCCCNC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1880.45825329=T Molecule=T CCCCCOC=O 14770=T
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
Properties=species:S:1:pos:R:3 CCCCOCC=O -1861.79423915=T Molecule=T pbc="F F F" 14771=T
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
Properties=species:S:1:pos:R:3 14772=T CCCOCCC=O Molecule=T pbc="F F F" -1862.97207443=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCOCCCC=O Molecule=T 14773=T -1863.77026647=T
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
Properties=species:S:1:pos:R:3 CCOCCNC=O 14774=T -1761.07081175=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14775=T Molecule=T -1739.85597163=T 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
Properties=species:S:1:pos:R:3 14776=T Molecule=T pbc="F F F" CCOCCOC=O -1690.50799947=T
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
Properties=species:S:1:pos:R:3 -1860.40932576=T 14777=T COCCCCC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCNC=O -1755.67234779=T Molecule=T pbc="F F F" 14778=T
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
Properties=species:S:1:pos:R:3 -1735.05552419=T Molecule=T pbc="F F F" COCCCOC=N 14779=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1685.62974086=T COCCCOC=O 14780=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T COCCOCC=O 14781=T -1666.68774003=T
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
Properties=species:S:1:pos:R:3 OCCCCCC=O Molecule=T 14782=T pbc="F F F" -1865.00395009=T
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
Properties=species:S:1:pos:R:3 14783=T -1760.54746886=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1740.38998218=T 14784=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1691.00059441=T 14785=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14786=T -1671.75362397=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14787=T -1675.22563387=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCCCCCCC=T Molecule=T -2362.60201626=T pbc="F F F" 14788=T
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
Properties=species:S:1:pos:R:3 CCCCCCCO=T pbc="F F F" Molecule=T -2173.24977896=T 14789=T
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
Properties=species:S:1:pos:R:3 14790=T CCCCCCOC=T Molecule=T pbc="F F F" -2168.80324687=T
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
Properties=species:S:1:pos:R:3 14791=T CCCCCOCC=T -2172.15979502=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -2172.02613550=T 14792=T CCCCOCCC=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCCOCCO=T -1984.78484006=T 14793=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCOCCCO=T 14794=T Molecule=T pbc="F F F" -1982.10600214=T
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
Properties=species:S:1:pos:R:3 CCCOCCOC=T -1977.19134798=T Molecule=T 14795=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCCCO=T Molecule=T pbc="F F F" 14796=T -1982.82261795=T
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
Properties=species:S:1:pos:R:3 CCOCCCOC=T -1977.77179423=T Molecule=T pbc="F F F" 14797=T
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
Properties=species:S:1:pos:R:3 14798=T CCOCCOCC=T Molecule=T pbc="F F F" -1980.67653557=T
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
Properties=species:S:1:pos:R:3 COCCCCCO=T 14799=T Molecule=T pbc="F F F" -1979.36629580=T
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
Properties=species:S:1:pos:R:3 14800=T -1974.98941725=T Molecule=T COCCCCOC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1789.72728668=T 14801=T COCCOCCO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCCCCCCO=T 14802=T Molecule=T -1983.89754167=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCOCCO=T 14803=T Molecule=T pbc="F F F" -1794.81262341=T
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
Properties=species:S:1:pos:R:3 C#CC1CCC1C#C=T 14804=T Molecule=T -1656.92432020=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1574.67100651=T Molecule=T 14805=T pbc="F F F" C#CC1CCC1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C#CC1CNC1C#N=T Molecule=T -1446.33151489=T 14806=T
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
Properties=species:S:1:pos:R:3 -1465.31555886=T Molecule=T pbc="F F F" C#CC1COC1C#C=T 14807=T
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
Properties=species:S:1:pos:R:3 14808=T C#CC1COC1C#N=T -1381.07680521=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1446.73123842=T 14809=T C#CC1NCC1C#N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C#CC1OCC1C#N=T -1381.85491695=T Molecule=T pbc="F F F" 14810=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" N#CC1CCC1C#N=T Molecule=T -1490.43413539=T 14811=T
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
Properties=species:S:1:pos:R:3 -1361.67170239=T Molecule=T 14812=T pbc="F F F" N#CC1CNC1C#N=T
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
Properties=species:S:1:pos:R:3 14813=T Molecule=T pbc="F F F" N#CC1COC1C#N=T -1295.48263111=T
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
Properties=species:S:1:pos:R:3 -1631.67020162=T 14814=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1548.66262155=T 14815=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14816=T Molecule=T pbc="F F F" O=CC1CNC1C#N -1421.17842534=T
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
Properties=species:S:1:pos:R:3 14817=T pbc="F F F" Molecule=T O=CC1COC1C#C -1439.87695249=T
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
Properties=species:S:1:pos:R:3 -1355.29432366=T Molecule=T pbc="F F F" O=CC1COC1C#N 14818=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1422.14667245=T Molecule=T O=CC1NCC1C#N 14819=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14820=T Molecule=T -1440.83013938=T 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
Properties=species:S:1:pos:R:3 14821=T Molecule=T pbc="F F F" O=CC1OCC1C#N -1356.28892617=T
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
Properties=species:S:1:pos:R:3 14822=T -1524.02534478=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14823=T -1439.65230410=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1607.82170425=T pbc="F F F" Molecule=T O=CC1CCC1C=O 14824=T
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
Properties=species:S:1:pos:R:3 -1499.39748065=T Molecule=T pbc="F F F" O=CC1CCN1C=O 14825=T
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
Properties=species:S:1:pos:R:3 14826=T pbc="F F F" Molecule=T O=CC1COC1C=O -1414.13086649=T
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
Properties=species:S:1:pos:R:3 -1513.42482732=T Molecule=T 14827=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 14828=T Molecule=T CN=C1OCC1C#N -1429.55818679=T
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
Properties=species:S:1:pos:R:3 -1566.44937745=T 14829=T Molecule=T CN=C1CCN1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 14830=T pbc="F F F" Molecule=T CN=C1OCC1C=O -1489.99487877=T
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
Properties=species:S:1:pos:R:3 14831=T -1799.49760911=T CCC1COC1=NC pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 14832=T Molecule=T -1612.61775912=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1669.95141678=T CNC1COC1=NC 14833=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CNC1=NC Molecule=T 14834=T pbc="F F F" -1667.10126877=T
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
Properties=species:S:1:pos:R:3 COC1COC1=NC 14835=T Molecule=T pbc="F F F" -1604.22607499=T
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
Properties=species:S:1:pos:R:3 -1940.52534219=T Molecule=T pbc="F F F" CCC1CCC1C#C=T 14836=T
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
Properties=species:S:1:pos:R:3 -1859.09343840=T CCC1CCC1C#N=T Molecule=T pbc="F F F" 14837=T
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
Properties=species:S:1:pos:R:3 CCC1CNC1C#N=T 14838=T Molecule=T -1731.89287646=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14839=T -1749.89863317=T CCC1COC1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14840=T Molecule=T -1666.55596304=T pbc="F F F" CCC1COC1C#N=T
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
Properties=species:S:1:pos:R:3 -1753.12214931=T CCC1OCC1C#C=T Molecule=T 14841=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1670.47099462=T 14842=T CCC1OCC1C#N=T
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
Properties=species:S:1:pos:R:3 -1731.58288679=T Molecule=T pbc="F F F" CCN1CCC1C#N=T 14843=T
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
Properties=species:S:1:pos:R:3 14844=T CNC1CNC1C#N=T Molecule=T pbc="F F F" -1604.39173749=T
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
Properties=species:S:1:pos:R:3 14845=T -1539.68296105=T CNC1COC1C#N=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 14846=T Molecule=T -1747.50531205=T pbc="F F F" COC1CCC1C#C=T
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
Properties=species:S:1:pos:R:3 -1665.97677180=T 14847=T Molecule=T pbc="F F F" COC1CCC1C#N=T
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
Properties=species:S:1:pos:R:3 14848=T -1537.98743046=T Molecule=T pbc="F F F" COC1CNC1C#N=T
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
Properties=species:S:1:pos:R:3 -1555.51314242=T pbc="F F F" Molecule=T 14849=T COC1COC1C#C=T
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
Properties=species:S:1:pos:R:3 14850=T Molecule=T COC1COC1C#N=T pbc="F F F" -1473.29120421=T
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
Properties=species:S:1:pos:R:3 -1751.54584552=T 14851=T Molecule=T OCC1CCC1C#C=T pbc="F F F"
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 
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H      -1.67957377      -1.92878041      -2.23406900 
H      -2.18969102      -2.47325322       0.73758762 
H       1.47987047      -4.30564315      -0.21634878 
17
Properties=species:S:1:pos:R:3 14852=T -1669.93384651=T Molecule=T pbc="F F F" OCC1CCC1C#N=T
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
Properties=species:S:1:pos:R:3 14853=T -1542.71194926=T Molecule=T pbc="F F F" OCC1CNC1C#N=T
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 
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H       0.84181389       1.74617207      -0.51407596 
H       0.38773087      -0.43215220      -1.16514553 
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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
Properties=species:S:1:pos:R:3 -1560.64177731=T Molecule=T pbc="F F F" OCC1COC1C#C=T 14854=T
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 
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H       0.49697904      -0.35268915      -1.03558317 
H       0.69075581      -0.27789214       0.72504278 
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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
Properties=species:S:1:pos:R:3 -1477.03680823=T OCC1COC1C#N=T Molecule=T pbc="F F F" 14855=T
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
Properties=species:S:1:pos:R:3 -1545.38388458=T pbc="F F F" Molecule=T 14856=T OCC1NCC1C#N=T
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
Properties=species:S:1:pos:R:3 14857=T Molecule=T pbc="F F F" OCC1OCC1C#C=T -1564.77894724=T
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
Properties=species:S:1:pos:R:3 -1481.43815965=T 14858=T Molecule=T pbc="F F F" OCC1OCC1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14859=T Molecule=T CCC1CCC1C=O -1914.43412598=T
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
Properties=species:S:1:pos:R:3 -1810.10377415=T CCC1CCN1C=O Molecule=T pbc="F F F" 14860=T
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
Properties=species:S:1:pos:R:3 -1723.79800431=T Molecule=T pbc="F F F" CCC1COC1C=O 14861=T
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
Properties=species:S:1:pos:R:3 14862=T Molecule=T pbc="F F F" CCC1OCC1C=O -1726.61803187=T
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
Properties=species:S:1:pos:R:3 -1789.78941011=T Molecule=T 14863=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14864=T Molecule=T pbc="F F F" COC1CCC1C=O -1723.07134835=T
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
Properties=species:S:1:pos:R:3 -1596.40228693=T 14865=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14866=T COC1COC1C=O Molecule=T pbc="F F F" -1533.35264553=T
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
Properties=species:S:1:pos:R:3 14867=T Molecule=T pbc="F F F" OCC1CCC1C=O -1725.65417732=T
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
Properties=species:S:1:pos:R:3 -1621.30813776=T Molecule=T pbc="F F F" 14868=T 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
Properties=species:S:1:pos:R:3 -1535.60540452=T OCC1COC1C=O Molecule=T pbc="F F F" 14869=T
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
Properties=species:S:1:pos:R:3 OCC1OCC1C=O Molecule=T 14870=T pbc="F F F" -1537.94036725=T
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
Properties=species:S:1:pos:R:3 CCC1CCC1CC=T 14871=T -2221.68095978=T Molecule=T pbc="F F F"
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 
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H       0.19241062       2.27292628      -1.04769135 
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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 
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H      -0.77485971      -4.50028343      -1.74478692 
H       0.66924826      -4.74962278      -0.75840197 
H      -0.93252541      -4.85887770      -0.01959651 
22
Properties=species:S:1:pos:R:3 CCC1CCC1CO=T -2032.69518802=T Molecule=T pbc="F F F" 14872=T
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
Properties=species:S:1:pos:R:3 CCC1CCC1OC=T pbc="F F F" Molecule=T -2031.02162027=T 14873=T
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
Properties=species:S:1:pos:R:3 -2035.29684228=T 14874=T CCC1COC1CC=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 14875=T CCC1COC1CO=T -1847.18079864=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OCC1CO=T -1846.02618122=T 14876=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OCC1OC=T -1843.25886446=T 14877=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CCC1CO=T pbc="F F F" Molecule=T 14878=T -1842.17515560=T
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
Properties=species:S:1:pos:R:3 COC1CCC1OC=T 14879=T -1836.16549742=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14880=T COC1COC1CO=T Molecule=T -1655.05810704=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1CCC1CO=T 14881=T Molecule=T pbc="F F F" -1843.18607336=T
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
Properties=species:S:1:pos:R:3 -1657.72313976=T 14882=T Molecule=T pbc="F F F" OCC1COC1CO=T
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
Properties=species:S:1:pos:R:3 C#CC1=CCCCC1 14883=T Molecule=T pbc="F F F" -1833.79037408=T
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
Properties=species:S:1:pos:R:3 C#CC1=CCCOC1 14884=T Molecule=T pbc="F F F" -1641.25917382=T
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
Properties=species:S:1:pos:R:3 C#CC1=CCOCC1 -1641.14935966=T Molecule=T 14885=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=NCCCO1 pbc="F F F" Molecule=T -1529.69489283=T 14886=T
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
Properties=species:S:1:pos:R:3 -1751.21452052=T Molecule=T N#CC1=CCCCC1 pbc="F F F" 14887=T
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
Properties=species:S:1:pos:R:3 14888=T pbc="F F F" Molecule=T N#CC1=CCCOC1 -1557.65671477=T
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
Properties=species:S:1:pos:R:3 14889=T Molecule=T N#CC1=CCOCC1 pbc="F F F" -1557.81672969=T
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
Properties=species:S:1:pos:R:3 -1512.26644484=T Molecule=T N#CC1=NCCCN1 pbc="F F F" 14890=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T N#CC1=NCCCO1 14891=T -1444.17162730=T
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
Properties=species:S:1:pos:R:3 C#CC1CC=CCO1 -1634.35468713=T Molecule=T 14892=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1827.21093730=T 14893=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14894=T Molecule=T -1527.05056793=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1526.78952399=T 14895=T Molecule=T C#CC1COC=NC1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1617.54308095=T 14896=T Molecule=T N#CC1CC=CCN1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 14897=T Molecule=T -1551.13124380=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1745.88257257=T Molecule=T N#CC1CCC=CC1 pbc="F F F" 14898=T
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
Properties=species:S:1:pos:R:3 N#CC1CCN=CO1 -1442.76663360=T Molecule=T pbc="F F F" 14899=T
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
Properties=species:S:1:pos:R:3 14900=T -1443.95011646=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14901=T C#CC1CCCC=C1 Molecule=T pbc="F F F" -1826.96056102=T
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
Properties=species:S:1:pos:R:3 -1526.46886665=T C#CC1CCOC=N1 14902=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1COCC=C1 14903=T -1634.71236753=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1633.11723846=T C#CC1OCCC=C1 Molecule=T 14904=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14905=T Molecule=T N#CC1CCCC=C1 pbc="F F F" -1745.43202077=T
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
Properties=species:S:1:pos:R:3 -1443.94572389=T N#CC1CCOC=N1 Molecule=T pbc="F F F" 14906=T
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
Properties=species:S:1:pos:R:3 N#CC1COCC=C1 -1552.32476681=T Molecule=T pbc="F F F" 14907=T
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
Properties=species:S:1:pos:R:3 14908=T N#CC1NCCC=C1 Molecule=T pbc="F F F" -1616.46941224=T
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
Properties=species:S:1:pos:R:3 14909=T -1549.98290147=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 14910=T Molecule=T -1961.76653772=T C#CC1CCCCC1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14911=T Molecule=T -1768.97931359=T C#CC1CCCCO1=T
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
Properties=species:S:1:pos:R:3 14912=T pbc="F F F" Molecule=T C#CC1CCCOC1=T -1770.39874001=T
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
Properties=species:S:1:pos:R:3 -1770.10192803=T 14913=T Molecule=T pbc="F F F" C#CC1CCOCC1=T
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
Properties=species:S:1:pos:R:3 -1580.99504694=T C#CC1CCOCO1=T Molecule=T pbc="F F F" 14914=T
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
Properties=species:S:1:pos:R:3 C#CC1COCCN1=T Molecule=T pbc="F F F" -1642.06991605=T 14915=T
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
Properties=species:S:1:pos:R:3 -1576.28370585=T 14916=T C#CC1COCCO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1582.53934775=T C#CC1COCOC1=T Molecule=T 14917=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14918=T -1579.59193577=T Molecule=T C#CC1OCCCO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14919=T Molecule=T -1880.45323321=T pbc="F F F" N#CC1CCCCC1=T
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
Properties=species:S:1:pos:R:3 N#CC1CCCCN1=T -1751.89662332=T Molecule=T pbc="F F F" 14920=T
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
Properties=species:S:1:pos:R:3 N#CC1CCCCO1=T Molecule=T pbc="F F F" 14921=T -1686.02883688=T
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
Properties=species:S:1:pos:R:3 -1688.26402561=T N#CC1CCCOC1=T Molecule=T 14922=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14923=T N#CC1CCOCC1=T Molecule=T pbc="F F F" -1688.20190217=T
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
Properties=species:S:1:pos:R:3 -1497.22755290=T 14924=T Molecule=T pbc="F F F" N#CC1CCOCO1=T
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
Properties=species:S:1:pos:R:3 14925=T Molecule=T N#CC1CNCCN1=T pbc="F F F" -1624.45949031=T
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
Properties=species:S:1:pos:R:3 -1558.27230156=T 14926=T Molecule=T pbc="F F F" N#CC1CNCCO1=T
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
Properties=species:S:1:pos:R:3 14927=T -1558.94812926=T Molecule=T pbc="F F F" N#CC1COCCN1=T
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
Properties=species:S:1:pos:R:3 N#CC1COCCO1=T Molecule=T -1492.34176418=T pbc="F F F" 14928=T
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
Properties=species:S:1:pos:R:3 -1499.44328884=T Molecule=T pbc="F F F" 14929=T N#CC1COCOC1=T
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
Properties=species:S:1:pos:R:3 14930=T -1495.14673151=T Molecule=T pbc="F F F" N#CC1OCCCO1=T
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
Properties=species:S:1:pos:R:3 14931=T pbc="F F F" Molecule=T -1811.59159910=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 14932=T Molecule=T O=CC1=CCCOC1 -1618.17874804=T
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
Properties=species:S:1:pos:R:3 -1618.60106191=T 14933=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14934=T Molecule=T pbc="F F F" O=CC1=CNCCC1 -1696.07714601=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14935=T O=CC1=NCCCN1 -1577.52868464=T
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
Properties=species:S:1:pos:R:3 -1506.20344835=T pbc="F F F" Molecule=T O=CC1=NCCCO1 14936=T
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
Properties=species:S:1:pos:R:3 -1611.42423611=T Molecule=T pbc="F F F" O=CC1CC=CCO1 14937=T
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
Properties=species:S:1:pos:R:3 14938=T -1802.85666730=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14939=T Molecule=T pbc="F F F" O=CC1CCN=CO1 -1503.57355617=T
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
Properties=species:S:1:pos:R:3 -1501.84916014=T pbc="F F F" Molecule=T 14940=T 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
Properties=species:S:1:pos:R:3 14941=T pbc="F F F" Molecule=T -1696.30179440=T 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
Properties=species:S:1:pos:R:3 -1802.62448879=T Molecule=T pbc="F F F" O=CC1CCCC=C1 14942=T
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
Properties=species:S:1:pos:R:3 O=CC1CCOC=N1 pbc="F F F" Molecule=T -1504.97227477=T 14943=T
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
Properties=species:S:1:pos:R:3 14944=T Molecule=T pbc="F F F" O=CC1COCC=C1 -1609.98033683=T
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
Properties=species:S:1:pos:R:3 14945=T -1611.42235358=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1700.92151911=T 14946=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 14947=T Molecule=T -1936.49735891=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 14948=T O=CC1CCCCO1 -1746.22582025=T
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
Properties=species:S:1:pos:R:3 14949=T -1744.01133933=T pbc="F F F" O=CC1CCCOC1 Molecule=T
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
Properties=species:S:1:pos:R:3 -1744.78945107=T pbc="F F F" Molecule=T O=CC1CCOCC1 14950=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1558.01753272=T O=CC1CCOCO1 14951=T
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
Properties=species:S:1:pos:R:3 14952=T -1618.07395396=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1552.60965611=T Molecule=T 14953=T 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
Properties=species:S:1:pos:R:3 -1555.08204342=T 14954=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 14955=T Molecule=T O=CC1OCCCO1 -1556.15069205=T
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
Properties=species:S:1:pos:R:3 14956=T -1830.60952858=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14957=T Molecule=T pbc="F F F" O=CN1CCOCC1 -1637.76143604=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1678.18685105=T 14958=T 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
Properties=species:S:1:pos:R:3 -1683.83820133=T Molecule=T CN=C1OCCC=C1 pbc="F F F" 14959=T
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
Properties=species:S:1:pos:R:3 -1812.57616146=T 14960=T Molecule=T CN=C1CCCCO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 14961=T Molecule=T CN=C1CCOCO1 -1624.52161375=T
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
Properties=species:S:1:pos:R:3 14962=T pbc="F F F" Molecule=T CN=C1CNCCO1 -1684.45378812=T
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
Properties=species:S:1:pos:R:3 14963=T pbc="F F F" Molecule=T CN=C1COCCO1 -1618.77488203=T
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
Properties=species:S:1:pos:R:3 CCC1=CCCCC1 -2112.97874948=T Molecule=T pbc="F F F" 14964=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1920.78514932=T Molecule=T CCC1=CCCOC1 14965=T
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
Properties=species:S:1:pos:R:3 -1920.97214714=T CCC1=CCOCC1 Molecule=T 14966=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14967=T CCC1=NCCCO1 Molecule=T pbc="F F F" -1817.78700009=T
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
Properties=species:S:1:pos:R:3 -1923.75452412=T 14968=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 14969=T Molecule=T OCC1=CCCOC1 -1731.07021155=T
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
Properties=species:S:1:pos:R:3 14970=T Molecule=T pbc="F F F" OCC1=CCOCC1 -1731.78306231=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1631.01445423=T Molecule=T 14971=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCC1CC=CCO1 14972=T -1921.84438530=T
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
Properties=species:S:1:pos:R:3 CCC1CCC=CC1 -2110.52079489=T Molecule=T pbc="F F F" 14973=T
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
Properties=species:S:1:pos:R:3 14974=T CCC1CCN=CO1 Molecule=T -1815.06925658=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1COC=NC1 14975=T Molecule=T pbc="F F F" -1811.34561539=T
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
Properties=species:S:1:pos:R:3 14976=T Molecule=T -1733.01611841=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 COC1CCC=CC1 -1918.67546248=T 14977=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14978=T Molecule=T COC1CCN=CO1 pbc="F F F" -1625.78165276=T
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
Properties=species:S:1:pos:R:3 COC1COC=NC1 pbc="F F F" Molecule=T 14979=T -1617.74953156=T
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
Properties=species:S:1:pos:R:3 14980=T OCC1CC=CCO1 -1734.50206084=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14981=T -1922.18700547=T OCC1CCC=CC1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1626.89171701=T 14982=T Molecule=T OCC1CCN=CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1COC=NC1 14983=T -1622.87377388=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2110.03761260=T CCC1CCCC=C1 Molecule=T 14984=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 14985=T pbc="F F F" Molecule=T -1813.51617065=T 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
Properties=species:S:1:pos:R:3 -1917.85781764=T Molecule=T pbc="F F F" CCC1COCC=C1 14986=T
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
Properties=species:S:1:pos:R:3 -1921.45281939=T pbc="F F F" Molecule=T CCC1OCCC=C1 14987=T
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
Properties=species:S:1:pos:R:3 14988=T -1917.30874686=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14989=T COC1COCC=C1 Molecule=T pbc="F F F" -1724.27804906=T
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
Properties=species:S:1:pos:R:3 14990=T Molecule=T -1733.40893934=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1922.06150358=T 14991=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 14992=T OCC1CCOC=N1 Molecule=T pbc="F F F" -1627.49663614=T
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
Properties=species:S:1:pos:R:3 14993=T OCC1COCC=C1 Molecule=T pbc="F F F" -1729.24604152=T
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
Properties=species:S:1:pos:R:3 -1734.18705108=T OCC1OCCC=C1 Molecule=T pbc="F F F" 14994=T
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
Properties=species:S:1:pos:R:3 CCC1CCCCC1=T Molecule=T pbc="F F F" -2243.86530204=T 14995=T
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
Properties=species:S:1:pos:R:3 CCC1CCCCO1=T 14996=T Molecule=T pbc="F F F" -2056.27071877=T
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
Properties=species:S:1:pos:R:3 CCC1CCCOC1=T Molecule=T 14997=T pbc="F F F" -2052.58723819=T
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
Properties=species:S:1:pos:R:3 CCC1CCOCC1=T 14998=T -2052.85581224=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCOCO1=T 14999=T Molecule=T -1868.82862030=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1863.58013110=T CCC1COCCO1=T Molecule=T pbc="F F F" 15000=T
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
Properties=species:S:1:pos:R:3 -1864.97822220=T Molecule=T pbc="F F F" 15001=T CCC1COCOC1=T
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
Properties=species:S:1:pos:R:3 CCC1OCCCO1=T Molecule=T 15002=T pbc="F F F" -1870.75632939=T
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
Properties=species:S:1:pos:R:3 COC1CCCCC1=T 15003=T Molecule=T pbc="F F F" -2052.21324254=T
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
Properties=species:S:1:pos:R:3 -1867.45374705=T COC1CCCCO1=T 15004=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1859.98638437=T COC1CCCOC1=T 15005=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15006=T -1860.82222699=T COC1CCOCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 15007=T -1673.92794428=T COC1COCCO1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COC1COCOC1=T -1671.42669154=T Molecule=T pbc="F F F" 15008=T
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
Properties=species:S:1:pos:R:3 OCC1CCCCC1=T pbc="F F F" Molecule=T -2055.69968515=T 15009=T
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
Properties=species:S:1:pos:R:3 15010=T -1869.05201367=T Molecule=T pbc="F F F" OCC1CCCCO1=T
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
Properties=species:S:1:pos:R:3 15011=T OCC1CCCOC1=T -1864.25219374=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1864.57410610=T 15012=T OCC1CCOCC1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCC1CCOCO1=T 15013=T Molecule=T -1681.13865559=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1COCCO1=T 15014=T -1675.50236554=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1COCOC1=T Molecule=T 15015=T pbc="F F F" -1676.04516123=T
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
Properties=species:S:1:pos:R:3 OCC1OCCCO1=T Molecule=T pbc="F F F" 15016=T -1677.33030062=T
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
Properties=species:S:1:pos:R:3 C#CCC#CC1CC1=T -1650.35868863=T Molecule=T pbc="F F F" 15017=T
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
Properties=species:S:1:pos:R:3 15018=T C#CCC#CC1CN1=T Molecule=T pbc="F F F" -1525.53764260=T
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
Properties=species:S:1:pos:R:3 C#CCC#CC1CO1=T 15019=T Molecule=T pbc="F F F" -1460.74979996=T
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
Properties=species:S:1:pos:R:3 15020=T -1518.87035449=T Molecule=T C#CCC#CN1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15021=T Molecule=T pbc="F F F" -1567.68996367=T C#CCC#NC1CC1=T
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
Properties=species:S:1:pos:R:3 C#CCC#NC1CN1=T 15022=T Molecule=T pbc="F F F" -1441.76701102=T
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
Properties=species:S:1:pos:R:3 15023=T C#CCC#NC1CO1=T Molecule=T -1377.25401753=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1435.24969767=T pbc="F F F" Molecule=T 15024=T C#CCC#NN1CC1=T
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
Properties=species:S:1:pos:R:3 15025=T N#CCC#NC1CC1=T Molecule=T pbc="F F F" -1482.78291244=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T N#CCC#NN1CC1=T -1349.38945955=T 15026=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1627.95534556=T O=CCC#CC1CC1 15027=T
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
Properties=species:S:1:pos:R:3 15028=T pbc="F F F" Molecule=T -1502.94604670=T O=CCC#CC1CN1
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
Properties=species:S:1:pos:R:3 15029=T -1438.64766144=T Molecule=T pbc="F F F" O=CCC#CC1CO1
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
Properties=species:S:1:pos:R:3 -1497.14785920=T 15030=T Molecule=T pbc="F F F" O=CCC#CN1CC1
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
Properties=species:S:1:pos:R:3 -1544.52356909=T 15031=T Molecule=T pbc="F F F" O=CCC#NC1CC1
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
Properties=species:S:1:pos:R:3 15032=T -1418.42240375=T Molecule=T pbc="F F F" O=CCC#NC1CN1
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
Properties=species:S:1:pos:R:3 15033=T pbc="F F F" Molecule=T -1354.48358142=T O=CCC#NC1CO1
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1413.70102250=T Molecule=T O=CCC#NN1CC1 15034=T
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
Properties=species:S:1:pos:R:3 -1559.36165800=T N=CNC=OC1CC1 Molecule=T pbc="F F F" 15035=T
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
Properties=species:S:1:pos:R:3 15036=T -1601.66834640=T Molecule=T pbc="F F F" O=CCC=OC1CC1
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
Properties=species:S:1:pos:R:3 O=CCC=OC1CN1 pbc="F F F" Molecule=T 15037=T -1473.58111358=T
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
Properties=species:S:1:pos:R:3 -1414.34296469=T 15038=T Molecule=T pbc="F F F" O=CCC=OC1CO1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15039=T Molecule=T -1473.86914043=T O=CCC=ON1CC1
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
Properties=species:S:1:pos:R:3 15040=T Molecule=T pbc="F F F" O=CNC=OC1CC1 -1506.90500394=T
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
Properties=species:S:1:pos:R:3 15041=T Molecule=T -1481.20786367=T pbc="F F F" CN=CC#NN1CC1
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
Properties=species:S:1:pos:R:3 15042=T Molecule=T CN=CC=ON1CC1 pbc="F F F" -1537.68371588=T
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
Properties=species:S:1:pos:R:3 15043=T -1937.49133391=T Molecule=T pbc="F F F" CCCC#CC1CC1=T
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
Properties=species:S:1:pos:R:3 -1748.91846338=T CCCC#CC1CO1=T Molecule=T pbc="F F F" 15044=T
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
Properties=species:S:1:pos:R:3 -1807.10427889=T Molecule=T pbc="F F F" 15045=T CCCC#CN1CC1=T
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
Properties=species:S:1:pos:R:3 -1856.26211567=T Molecule=T 15046=T pbc="F F F" CCCC#NC1CC1=T
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
Properties=species:S:1:pos:R:3 15047=T Molecule=T pbc="F F F" CCCC#NC1CN1=T -1730.88886131=T
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
Properties=species:S:1:pos:R:3 -1666.94815646=T 15048=T Molecule=T CCCC#NC1CO1=T pbc="F F F"
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 
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H      -0.41191634       1.65191931       1.21870215 
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H      -0.94661649      -0.46584740      -0.00416471 
H       0.14876509       0.05558229      -2.17502201 
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H       1.33638458      -3.69015912      -2.76230213 
H       2.55867145      -2.32472154      -2.55199462 
18
Properties=species:S:1:pos:R:3 CCCC#NN1CC1=T -1724.93442396=T 15049=T Molecule=T pbc="F F F"
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 
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N       0.00448725      -0.19063180      -2.50976122 
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C       0.72893188      -0.43965494      -3.75612638 
H       1.04520413       1.93770106      -0.01028723 
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H      -1.03940014      -0.33859199      -0.03245811 
H       1.75057602      -0.23065593      -1.28012654 
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H       1.44503020       1.43536865      -2.83760706 
H       1.72146062      -0.88109099      -3.69036315 
H       0.12270001      -0.80552875      -4.57854392 
18
Properties=species:S:1:pos:R:3 15050=T pbc="F F F" Molecule=T CNCC#NC1CC1=T -1727.69546563=T
C      -0.07754178       1.45839169      -0.10553351 
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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
Properties=species:S:1:pos:R:3 -1602.87316458=T CNCC#NC1CN1=T Molecule=T 15051=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1539.18973861=T CNCC#NC1CO1=T Molecule=T pbc="F F F" 15052=T
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
Properties=species:S:1:pos:R:3 -1743.06066248=T Molecule=T COCC#CC1CC1=T pbc="F F F" 15053=T
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
Properties=species:S:1:pos:R:3 15054=T -1617.01409046=T Molecule=T COCC#CC1CN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15055=T -1553.40345559=T pbc="F F F" COCC#CC1CO1=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1660.55508999=T 15056=T Molecule=T COCC#NC1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCC#NC1CN1=T 15057=T Molecule=T pbc="F F F" -1535.62046475=T
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
Properties=species:S:1:pos:R:3 15058=T Molecule=T -1469.77903371=T pbc="F F F" COCC#NC1CO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1601.73548991=T NCCC#NN1CC1=T 15059=T
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
Properties=species:S:1:pos:R:3 OCCC#CC1CC1=T -1750.05488303=T Molecule=T 15060=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 15061=T -1625.25768236=T OCCC#CC1CN1=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1560.15859502=T Molecule=T pbc="F F F" OCCC#CC1CO1=T 15062=T
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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
Properties=species:S:1:pos:R:3 -1619.73246148=T OCCC#CN1CC1=T Molecule=T pbc="F F F" 15063=T
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
Properties=species:S:1:pos:R:3 15064=T Molecule=T OCCC#NC1CC1=T pbc="F F F" -1667.94087644=T
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 
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H      -2.11379953      -0.10346842       0.74036012 
H      -0.96453260      -2.56097234      -0.72752014 
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H      -1.74096975      -2.09555581       2.24765060 
H      -3.70144733      -2.11786660       0.66409564 
H      -3.10325592      -3.66983593      -0.07490197 
16
Properties=species:S:1:pos:R:3 15065=T OCCC#NC1CN1=T -1542.15221081=T Molecule=T pbc="F F F"
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C       0.04838111      -0.07002927      -0.03958415 
C      -1.43576765      -0.50809885       0.09509160 
C      -2.18334764      -0.01355716      -1.06310704 
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C      -1.55994597      -2.02060203       0.25777754 
C      -2.78367748      -2.76510063      -0.12102313 
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H      -3.60025213      -2.20877851      -0.57289021 
H      -1.60959931      -2.40243580      -1.76179008 
15
Properties=species:S:1:pos:R:3 -1478.30688740=T 15066=T Molecule=T pbc="F F F" OCCC#NC1CO1=T
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
Properties=species:S:1:pos:R:3 OCCC#NN1CC1=T 15067=T -1537.72199396=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCC=OC1CC1=T -1912.46437376=T Molecule=T 15068=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15069=T CCCC=OC1CN1=T Molecule=T -1784.92809426=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1723.33866738=T CCCC=OC1CO1=T pbc="F F F" 15070=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCCC=ON1CC1=T -1783.21750344=T Molecule=T pbc="F F F" 15071=T
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
Properties=species:S:1:pos:R:3 15072=T Molecule=T CCNC=OC1CC1=T pbc="F F F" -1803.09261086=T
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
Properties=species:S:1:pos:R:3 COCC=OC1CC1=T -1718.43405337=T Molecule=T 15073=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1594.66345820=T 15074=T Molecule=T pbc="F F F" COCC=OC1CN1=T
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
Properties=species:S:1:pos:R:3 COCC=OC1CO1=T 15075=T Molecule=T pbc="F F F" -1529.54429056=T
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
Properties=species:S:1:pos:R:3 15076=T OCCC=OC1CC1=T Molecule=T -1723.65367714=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15077=T -1596.40416946=T Molecule=T pbc="F F F" OCCC=OC1CN1=T
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
Properties=species:S:1:pos:R:3 OCCC=OC1CO1=T -1534.47777000=T Molecule=T pbc="F F F" 15078=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OCCC=ON1CC1=T -1596.57422453=T 15079=T
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
Properties=species:S:1:pos:R:3 -2218.31060642=T CCCCCC1CC1=T Molecule=T pbc="F F F" 15080=T
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
Properties=species:S:1:pos:R:3 CCCCCC1CO1=T -2031.71815578=T Molecule=T pbc="F F F" 15081=T
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
Properties=species:S:1:pos:R:3 CCCCOC1CC1=T Molecule=T 15082=T pbc="F F F" -2031.64097211=T
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
Properties=species:S:1:pos:R:3 15083=T -1845.32337061=T Molecule=T CCCCOC1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCCCON1CC1=T 15084=T Molecule=T pbc="F F F" -1903.73320701=T
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
Properties=species:S:1:pos:R:3 CCCOCC1CC1=T 15085=T Molecule=T pbc="F F F" -2028.70234527=T
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
Properties=species:S:1:pos:R:3 15086=T Molecule=T pbc="F F F" -1903.52299133=T CCCOCC1CN1=T
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
Properties=species:S:1:pos:R:3 15087=T CCCOCC1CO1=T -1839.24280386=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCOC1CC1=T -1840.17716546=T Molecule=T pbc="F F F" 15088=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1713.05127715=T Molecule=T COCCOC1CN1=T 15089=T
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
Properties=species:S:1:pos:R:3 15090=T COCCOC1CO1=T Molecule=T pbc="F F F" -1651.85027864=T
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
Properties=species:S:1:pos:R:3 15091=T -1842.44498468=T Molecule=T pbc="F F F" OCCCOC1CC1=T
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
Properties=species:S:1:pos:R:3 15092=T OCCCOC1CN1=T Molecule=T pbc="F F F" -1717.50157430=T
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
Properties=species:S:1:pos:R:3 OCCCOC1CO1=T -1655.16039108=T 15093=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15094=T pbc="F F F" Molecule=T OCCCON1CC1=T -1716.78495849=T
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
Properties=species:S:1:pos:R:3 C#CC#CCC1CC1=T Molecule=T 15095=T pbc="F F F" -1665.86382010=T
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
Properties=species:S:1:pos:R:3 -1540.21320655=T Molecule=T pbc="F F F" 15096=T C#CC#CCC1CN1=T
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
Properties=species:S:1:pos:R:3 C#CC#CCC1CO1=T -1476.93577921=T Molecule=T pbc="F F F" 15097=T
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
Properties=species:S:1:pos:R:3 15098=T -1535.35628326=T Molecule=T C#CC#CCN1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15099=T -1579.45576621=T Molecule=T pbc="F F F" N#CC#CCC1CC1=T
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
Properties=species:S:1:pos:R:3 N#CC#CCC1CN1=T pbc="F F F" Molecule=T -1453.27427966=T 15100=T
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
Properties=species:S:1:pos:R:3 -1389.98241959=T N#CC#CCC1CO1=T Molecule=T pbc="F F F" 15101=T
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
Properties=species:S:1:pos:R:3 -1447.52064534=T 15102=T Molecule=T pbc="F F F" N#CC#CCN1CC1=T
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
Properties=species:S:1:pos:R:3 C#CCC#CC1CC1=T -1657.93147290=T Molecule=T 15103=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15104=T C#CCC#CC1CN1=T Molecule=T pbc="F F F" -1532.20179316=T
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
Properties=species:S:1:pos:R:3 C#CCC#CC1CO1=T 15105=T Molecule=T -1466.69356965=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15106=T -1575.59281792=T Molecule=T pbc="F F F" N#CCC#CC1CC1=T
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
Properties=species:S:1:pos:R:3 15107=T N#CCC#CC1CN1=T -1449.35234548=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 N#CCC#CC1CO1=T -1383.73681785=T Molecule=T pbc="F F F" 15108=T
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
Properties=species:S:1:pos:R:3 -1937.18761933=T Molecule=T pbc="F F F" C#CCCCC1CC1=T 15109=T
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
Properties=species:S:1:pos:R:3 C#CCCCC1CO1=T Molecule=T 15110=T pbc="F F F" -1749.42047095=T
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
Properties=species:S:1:pos:R:3 15111=T C#CCCCN1CC1=T Molecule=T pbc="F F F" -1808.10076393=T
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
Properties=species:S:1:pos:R:3 -1745.99050420=T C#CCCOC1CC1=T Molecule=T pbc="F F F" 15112=T
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
Properties=species:S:1:pos:R:3 -1742.15767636=T C#CCOCC1CC1=T Molecule=T pbc="F F F" 15113=T
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
Properties=species:S:1:pos:R:3 15114=T -1616.59930670=T Molecule=T C#CCOCC1CN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15115=T -1552.90772311=T Molecule=T pbc="F F F" C#CCOCC1CO1=T
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
Properties=species:S:1:pos:R:3 -1855.78269844=T 15116=T Molecule=T pbc="F F F" N#CCCCC1CC1=T
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
Properties=species:S:1:pos:R:3 15117=T N#CCCCC1CO1=T Molecule=T -1667.68924514=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15118=T -1726.50257013=T N#CCCCN1CC1=T
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
Properties=species:S:1:pos:R:3 15119=T N#CCCOC1CC1=T Molecule=T pbc="F F F" -1663.92669837=T
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
Properties=species:S:1:pos:R:3 15120=T -1725.60083902=T Molecule=T pbc="F F F" N#CCNCC1CC1=T
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
Properties=species:S:1:pos:R:3 N#CCNCC1CN1=T -1600.82685620=T Molecule=T 15121=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" N#CCNCC1CO1=T Molecule=T -1538.28549746=T 15122=T
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
Properties=species:S:1:pos:R:3 -1658.92670292=T N#CCOCC1CC1=T Molecule=T pbc="F F F" 15123=T
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
Properties=species:S:1:pos:R:3 15124=T N#CCOCC1CN1=T Molecule=T -1532.91087886=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15125=T Molecule=T -1469.19042983=T pbc="F F F" N#CCOCC1CO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15126=T Molecule=T O=CC#CCC1CC1 -1633.28854854=T
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
Properties=species:S:1:pos:R:3 -1507.54004352=T 15127=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15128=T Molecule=T pbc="F F F" O=CC#CCC1CO1 -1444.26136115=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1502.08510370=T Molecule=T 15129=T 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
Properties=species:S:1:pos:R:3 -1635.60656852=T 15130=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15131=T Molecule=T pbc="F F F" O=CCC#CC1CN1 -1509.66039801=T
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
Properties=species:S:1:pos:R:3 -1444.22622062=T 15132=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15133=T pbc="F F F" Molecule=T -1564.13386751=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=COC=NC1CC1 -1491.37979216=T 15134=T
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
Properties=species:S:1:pos:R:3 -1599.34154129=T Molecule=T pbc="F F F" 15135=T 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
Properties=species:S:1:pos:R:3 O=CCCCC1CC1 pbc="F F F" Molecule=T 15136=T -1911.97805392=T
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
Properties=species:S:1:pos:R:3 15137=T -1724.23726094=T Molecule=T pbc="F F F" 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 
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H       1.78707639       5.69850477      -1.99695771 
H       3.92764454       6.48134544      -3.06051401 
H       4.80850528       5.00600503      -2.40608762 
19
Properties=species:S:1:pos:R:3 -1783.08760898=T 15138=T Molecule=T pbc="F F F" O=CCCCN1CC1
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C      -0.01244395       1.16743743      -0.13605088 
C       1.36398242       1.78368339      -0.23597488 
C       1.38141454       2.98259520      -1.19895089 
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N       2.76571123       4.65174518      -2.35477771 
C       2.55458742       5.98305286      -1.79275280 
C       3.89332448       5.57453030      -2.29971543 
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H       3.21538550       3.84743782      -0.42880940 
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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
Properties=species:S:1:pos:R:3 -1719.88234523=T 15139=T Molecule=T pbc="F F F" O=CCCOC1CC1
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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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 15140=T Molecule=T O=CCOCC1CC1 -1719.11364613=T
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C      -0.00898434       1.35380625      -0.04246920 
C       1.40218633       1.89529896      -0.19217283 
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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
Properties=species:S:1:pos:R:3 -1593.47997534=T 15141=T Molecule=T pbc="F F F" O=CCOCC1CN1
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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
Properties=species:S:1:pos:R:3 15142=T -1529.78713672=T Molecule=T pbc="F F F" O=CCOCC1CO1
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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 
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H       2.28369800       1.25556552      -0.22601057 
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H       3.34268167       6.45586699      -3.17656423 
H       4.45162278       5.23255836      -2.36810720 
19
Properties=species:S:1:pos:R:3 15143=T Molecule=T pbc="F F F" O=CNCCC1CC1 -1807.49898235=T
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C       0.11335220       1.24230738       0.21732134 
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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 
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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
Properties=species:S:1:pos:R:3 O=CNCCC1CO1 pbc="F F F" Molecule=T -1619.88745632=T 15144=T
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N       1.12334069       1.70618469       0.70913618 
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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 
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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
Properties=species:S:1:pos:R:3 -1677.99169560=T Molecule=T pbc="F F F" O=CNCCN1CC1 15145=T
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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 
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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
Properties=species:S:1:pos:R:3 15146=T Molecule=T pbc="F F F" O=COCCC1CC1 -1737.92951756=T
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 
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H       2.56022623       5.30659152       2.03466987 
H       4.55911284       5.29629447       0.50384066 
H       4.10503736       6.94581185      -0.11759270 
16
Properties=species:S:1:pos:R:3 -1549.87120479=T pbc="F F F" Molecule=T 15147=T O=COCCC1CO1
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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 
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H       0.18887903       1.90877555      -1.37178741 
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H       0.33191146       4.00097671       1.16315191 
H       2.80429847       3.54566425       1.36512822 
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H       4.01411119       6.96214568      -0.24715777 
H       4.36441289       5.31643335      -0.99057286 
17
Properties=species:S:1:pos:R:3 -1609.26874109=T 15148=T Molecule=T pbc="F F F" O=COCCN1CC1
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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 
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H       0.52525056       3.99530079      -0.53051370 
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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
Properties=species:S:1:pos:R:3 -1675.38251123=T 15149=T Molecule=T pbc="F F F" CC#CC#CC1CC1=T
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C       0.00672361       0.03312806      -0.00206827 
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C       0.02550125      -3.74937325       0.00219905 
C       0.04087189      -5.17813271      -0.00357888 
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H      -0.52685009       1.88155375      -0.87888649 
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H      -0.74468563      -5.37671317       2.07765245 
H      -2.18300466      -5.38392598       0.00899472 
H      -1.30132562      -6.85839930      -0.61133578 
15
Properties=species:S:1:pos:R:3 15150=T Molecule=T pbc="F F F" -1549.45579352=T CC#CC#CC1CN1=T
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 
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C      -0.40364097      -5.95249165       1.19809975 
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H      -0.71336277      -5.37711534       2.06532298 
H      -2.00274141      -5.27762331       0.11674460 
14
Properties=species:S:1:pos:R:3 15151=T CC#CC#CC1CO1=T -1483.71539151=T Molecule=T pbc="F F F"
C      -0.01299200       1.48245518      -0.02005213 
C       0.00072393       0.03141279      -0.00320545 
C       0.01151861      -1.17905033       0.01042114 
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20
Properties=species:S:1:pos:R:3 -1943.83984721=T 15152=T Molecule=T pbc="F F F" CC#CCCC1CC1=T
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C       0.00028237       0.02818878       0.07631329 
C      -0.01127392      -1.17327829       0.15877259 
C      -0.06310179      -2.62853424       0.24539684 
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C      -1.43768310      -4.72920810      -0.15326721 
C      -1.81039159      -5.40411686       1.14464626 
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18
Properties=species:S:1:pos:R:3 pbc="F F F" 15153=T Molecule=T CC#CCCC1CO1=T -1756.07081631=T
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C      -1.42934252      -3.21028743       0.31363402 
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19
Properties=species:S:1:pos:R:3 -1815.13577259=T Molecule=T 15154=T pbc="F F F" CC#CCCN1CC1=T
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 
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18
Properties=species:S:1:pos:R:3 15155=T CC#CCOC1CC1=T Molecule=T pbc="F F F" -1749.15754449=T
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C      -0.10778394       0.01162322       0.08090012 
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H      -3.53038099      -4.42521513      -0.80277232 
H      -2.80188321      -6.07508182      -1.10085124 
19
Properties=species:S:1:pos:R:3 -1784.77623696=T Molecule=T CN=COCC1CC1 pbc="F F F" 15156=T
C      -0.11689341       1.34210118      -0.05010539 
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C       1.33843826      -4.06463596      -1.96088477 
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C       1.65159024      -4.93655035      -3.15201931 
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H       1.82186133      -4.45230675      -4.10817650 
H       2.26122421      -5.81797282      -2.98985704 
18
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1658.95305831=T 15157=T 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 
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H       2.43068327      -4.49689712      -3.70392628 
H       2.96931404      -4.22651240      -1.42605405 
17
Properties=species:S:1:pos:R:3 15158=T -1596.31192557=T Molecule=T CN=COCC1CO1 pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 15159=T -1942.90360308=T Molecule=T pbc="F F F" CCC#CCC1CC1=T
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 
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H      -1.10693872       1.68509866       0.47275431 
H       0.97411757       0.37784945       0.89993574 
H      -0.35357175      -0.69250259       0.50282705 
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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
Properties=species:S:1:pos:R:3 15160=T CCC#CCC1CN1=T -1817.80708039=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 15161=T CCC#CCC1CO1=T Molecule=T -1754.58236384=T pbc="F F F"
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 
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H      -0.06034991       1.81994710       1.12606488 
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H      -1.23652074       0.04567947      -0.17469115 
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H       1.13701274      -3.57793072      -3.12914080 
H       3.01613146      -4.47826158      -4.56173869 
H       3.47712686      -2.76551836      -5.04655509 
19
Properties=species:S:1:pos:R:3 -1813.15974527=T 15162=T Molecule=T pbc="F F F" CCC#CCN1CC1=T
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 
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C       1.47782830      -3.49322394      -3.66202392 
C       1.31665834      -2.33916590      -4.59083799 
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H      -1.36294251       1.63832799      -0.31343753 
H       0.23209613      -0.07163203       0.55721288 
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H       0.94648819      -3.43079101      -2.71493736 
H       0.68144400      -1.52621844      -4.24629559 
H       1.34740793      -2.48229603      -5.66729641 
18
Properties=species:S:1:pos:R:3 OCC#CCC1CC1=T 15163=T Molecule=T pbc="F F F" -1750.04735291=T
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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 
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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
Properties=species:S:1:pos:R:3 15164=T Molecule=T OCC#CCC1CN1=T pbc="F F F" -1626.80135565=T
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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 
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H      -0.32137733       1.55103034       0.73907296 
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H       0.64565835      -0.82567471      -0.40771861 
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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
Properties=species:S:1:pos:R:3 -1563.64880269=T pbc="F F F" Molecule=T 15165=T OCC#CCC1CO1=T
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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 
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H       0.69072558      -0.79317616      -0.18165917 
H      -4.46161081      -0.71383977       0.63653141 
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H      -3.45911477      -3.00000379       1.30602415 
H      -5.39721280      -4.47638480       0.62519588 
H      -5.88697173      -3.25372620      -0.65838759 
17
Properties=species:S:1:pos:R:3 -1622.26132464=T OCC#CCN1CC1=T Molecule=T pbc="F F F" 15166=T
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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 
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H      -4.50732548      -0.98710231      -1.45567954 
H      -3.57194791      -2.33330506      -2.08540354 
H      -4.14222644      -4.58808855       0.68396984 
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H      -3.96874341      -1.58038867       1.51803626 
H      -5.50076217      -2.58686025       1.64460382 
19
Properties=species:S:1:pos:R:3 CCN=COC1CC1 Molecule=T pbc="F F F" -1783.99247764=T 15167=T
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 
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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
Properties=species:S:1:pos:R:3 15168=T -1781.71148072=T COC=NCC1CC1 Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 15169=T -1657.10253289=T Molecule=T COC=NCC1CN1 pbc="F F F"
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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 
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H       0.93690308       0.70598057       1.05711872 
H       1.30097474       1.61161677      -0.44023381 
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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
Properties=species:S:1:pos:R:3 COC=NCC1CO1 Molecule=T -1593.74541184=T pbc="F F F" 15170=T
C      -0.32911700       1.12515962       0.49837363 
O       0.53088753       0.04385100       0.16025217 
C       0.62452427      -0.93235909       1.08673274 
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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 
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H       2.43532369      -2.82631059       2.42967590 
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H      -0.20940441      -4.03324682       4.80370678 
H       1.59473946      -3.74281762       4.60111223 
20
Properties=species:S:1:pos:R:3 CCCC#CC1CC1=T pbc="F F F" Molecule=T -1944.55646302=T 15171=T
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 
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H      -1.10342559      -0.35440355      -0.50823615 
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H       1.81495116      -6.19002016      -2.72327353 
19
Properties=species:S:1:pos:R:3 -1819.04076401=T Molecule=T 15172=T pbc="F F F" CCCC#CC1CN1=T
C      -0.03067225       1.56153813       0.03060937 
C      -0.02161218       0.03230374      -0.00646218 
C       0.74615939      -0.51990557      -1.22568715 
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C       0.75826469      -3.18333830      -1.29821710 
C       0.78535063      -4.61906420      -1.32443450 
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H       1.67073200      -4.64690623      -3.17188158 
18
Properties=species:S:1:pos:R:3 15173=T CCCC#CC1CO1=T Molecule=T pbc="F F F" -1753.95924694=T
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 
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H      -0.23215498      -6.38355399      -1.51333995 
H      -1.20101069      -4.81855233      -1.63246956 
18
Properties=species:S:1:pos:R:3 -1747.36725997=T COCC#CC1CC1=T 15174=T Molecule=T pbc="F F F"
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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 
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H       1.78093145      -0.27404603      -0.22659054 
H       1.26200836      -5.18142834      -0.13101766 
H      -0.73776734      -6.30358769      -1.08550957 
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H       0.98952987      -4.78730648      -3.19489035 
H       1.47477747      -6.32088106      -2.33032238 
17
Properties=species:S:1:pos:R:3 15175=T -1621.61561740=T Molecule=T COCC#CC1CN1=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 15176=T -1556.16198722=T Molecule=T pbc="F F F" COCC#CC1CO1=T
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 
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H      -0.52849820      -6.39606251       1.17824294 
H      -0.59090210      -4.79769810       2.09842474 
18
Properties=species:S:1:pos:R:3 15177=T OCCC#CC1CC1=T Molecule=T pbc="F F F" -1755.46024959=T
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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 
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H      -3.59121330      -4.64428694       0.79276795 
H      -3.18643697      -6.20388067      -0.06567565 
17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1629.87552454=T OCCC#CC1CN1=T 15178=T
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 
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H      -1.11506803      -6.32066854       1.21824730 
H      -1.38623550      -4.70910733       2.04972865 
H      -3.41551156      -4.51997814       0.90597333 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OCCC#CC1CO1=T 15179=T -1564.69423347=T
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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 
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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
Properties=species:S:1:pos:R:3 CCOC=NC1CC1 -1788.54192129=T Molecule=T pbc="F F F" 15180=T
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
Properties=species:S:1:pos:R:3 -2220.13603147=T CCCCCC1CC1=T Molecule=T pbc="F F F" 15181=T
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 
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H      -1.14704638      -0.33196856      -0.27149871 
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H       1.08348623      -2.48122651      -0.37593361 
H      -0.24223292      -2.38302126      -1.52002278 
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H       2.72917833      -2.21991379      -2.25822859 
H       1.98172748      -4.59630363      -1.66939775 
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H       2.30864852      -4.10319807      -4.71329056 
H       2.62141261      -5.66502453      -3.83259855 
22
Properties=species:S:1:pos:R:3 CCCCCC1CO1=T 15182=T Molecule=T -2032.67636274=T pbc="F F F"
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 
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H      -0.82924422       1.87091801      -0.77230283 
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H      -1.11306012      -0.39702659       0.25317243 
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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
Properties=species:S:1:pos:R:3 15183=T Molecule=T CCCCCN1CC1=T pbc="F F F" -2091.35163563=T
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 
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H       2.28938579      -2.06320611       2.92976169 
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H       2.63839597      -5.46094254       1.65460050 
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H       1.97721259      -5.49599260       4.16741374 
22
Properties=species:S:1:pos:R:3 CCCCOC1CC1=T 15184=T Molecule=T -2029.01484498=T pbc="F F F"
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 
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H      -0.89654284       2.02703235       0.54520723 
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H      -0.06020918      -0.20261251       1.38941147 
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H      -4.53989311      -5.41832259      -0.80766732 
22
Properties=species:S:1:pos:R:3 CCCOCC1CC1=T 15185=T Molecule=T pbc="F F F" -2029.32859972=T
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 
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H      -0.25493906       1.81730513      -0.87042695 
H      -0.63064294       1.92275999       0.85373681 
H       0.59875418      -0.54625651      -0.53463102 
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H      -3.14929677      -2.23302618      -1.22749246 
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H      -4.80403075      -4.33715878       0.42742975 
H      -4.04848741      -5.80872071      -0.32940012 
21
Properties=species:S:1:pos:R:3 15186=T CCCOCC1CN1=T Molecule=T pbc="F F F" -1904.08837736=T
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 
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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
Properties=species:S:1:pos:R:3 15187=T -1840.43507185=T Molecule=T pbc="F F F" CCCOCC1CO1=T
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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
Properties=species:S:1:pos:R:3 CCOCCC1CC1=T -2029.70322287=T Molecule=T pbc="F F F" 15188=T
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
Properties=species:S:1:pos:R:3 -1841.94297710=T Molecule=T pbc="F F F" CCOCCC1CO1=T 15189=T
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
Properties=species:S:1:pos:R:3 CCOCCN1CC1=T -1898.96099749=T Molecule=T 15190=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCCC1CC1=T 15191=T Molecule=T pbc="F F F" -2026.26698102=T
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
Properties=species:S:1:pos:R:3 -1838.61215684=T COCCCC1CO1=T Molecule=T pbc="F F F" 15192=T
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
Properties=species:S:1:pos:R:3 COCCCN1CC1=T pbc="F F F" Molecule=T -1897.16255536=T 15193=T
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
Properties=species:S:1:pos:R:3 15194=T Molecule=T COCCOC1CC1=T pbc="F F F" -1834.22963071=T
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
Properties=species:S:1:pos:R:3 15195=T -2030.78818674=T OCCCCC1CC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 Molecule=T -1843.29777004=T OCCCCC1CO1=T 15196=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCCN1CC1=T 15197=T -1902.01947865=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCOC1CC1=T Molecule=T 15198=T pbc="F F F" -1839.07588634=T
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
Properties=species:S:1:pos:R:3 OCCOCC1CC1=T 15199=T -1842.11365968=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1715.98425641=T OCCOCC1CN1=T Molecule=T 15200=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCOCC1CO1=T 15201=T Molecule=T pbc="F F F" -1653.09839497=T
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
Properties=species:S:1:pos:R:3 -1658.81124117=T CC1CC#CC1C#C=T Molecule=T pbc="F F F" 15202=T
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
Properties=species:S:1:pos:R:3 CC1CC#CC1C#N=T pbc="F F F" Molecule=T -1576.22095490=T 15203=T
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
Properties=species:S:1:pos:R:3 15204=T pbc="F F F" Molecule=T -1491.67032905=T CC1CC#NC1C#N=T
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
Properties=species:S:1:pos:R:3 15205=T -1526.95079392=T Molecule=T pbc="F F F" CN1CC#CC1C#C=T
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
Properties=species:S:1:pos:R:3 -1443.21028279=T CN1CC#CC1C#N=T 15206=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15207=T CN1CC#NC1C#N=T Molecule=T pbc="F F F" -1357.39459785=T
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
Properties=species:S:1:pos:R:3 -1453.56920911=T pbc="F F F" Molecule=T 15208=T NC1CC#CC1C#N=T
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
Properties=species:S:1:pos:R:3 15209=T -1368.34777563=T Molecule=T pbc="F F F" NC1CC#NC1C#N=T
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
Properties=species:S:1:pos:R:3 OC1CC#CC1C#C=T Molecule=T pbc="F F F" 15210=T -1470.57283319=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC1CC#CC1C#N=T -1387.52823006=T 15211=T
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
Properties=species:S:1:pos:R:3 -1301.59457334=T OC1CC#NC1C#N=T 15212=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1515.83258115=T Molecule=T 15213=T pbc="F F F" CC1CC#CN1C=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
Properties=species:S:1:pos:R:3 15214=T Molecule=T pbc="F F F" CC1CC#NN1C=O -1431.22108688=T
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
Properties=species:S:1:pos:R:3 -1634.12376365=T 15215=T Molecule=T CC1CC=OC1C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15216=T -1550.80180133=T Molecule=T pbc="F F F" CC1CC=OC1C#N=T
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
Properties=species:S:1:pos:R:3 15217=T CN1CC=OC1C#C=T Molecule=T pbc="F F F" -1501.15074211=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1416.51665749=T Molecule=T CN1CC=OC1C#N=T 15218=T
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
Properties=species:S:1:pos:R:3 -1446.27754908=T Molecule=T pbc="F F F" OC1CC=OC1C#C=T 15219=T
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
Properties=species:S:1:pos:R:3 -1362.08774117=T 15220=T Molecule=T pbc="F F F" OC1CC=OC1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15221=T Molecule=T CC1CC=OC1C=O -1607.48975174=T
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
Properties=species:S:1:pos:R:3 15222=T -1491.09427535=T Molecule=T pbc="F F F" CC1CC=ON1C=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
Properties=species:S:1:pos:R:3 15223=T CN1CC=OC1C=O Molecule=T pbc="F F F" -1473.47882954=T
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
Properties=species:S:1:pos:R:3 -1419.74770375=T OC1CC=OC1C=O Molecule=T pbc="F F F" 15224=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1753.04496565=T Molecule=T CC1CCOC1C#C=T 15225=T
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
Properties=species:S:1:pos:R:3 -1670.76090399=T Molecule=T 15226=T pbc="F F F" CC1CCOC1C#N=T
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
Properties=species:S:1:pos:R:3 15227=T CCC1CC#CN1C=T Molecule=T -1810.21735337=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1727.51474290=T CCC1CC#NN1C=T 15228=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15229=T Molecule=T -1941.08257060=T CCC1CCC1C#C=T
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
Properties=species:S:1:pos:R:3 15230=T CCC1CCC1C#N=T Molecule=T pbc="F F F" -1859.57348314=T
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
Properties=species:S:1:pos:R:3 CCC1COC1C#C=T Molecule=T 15231=T pbc="F F F" -1754.17762024=T
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
Properties=species:S:1:pos:R:3 -1671.81511990=T Molecule=T pbc="F F F" 15232=T CCC1COC1C#N=T
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
Properties=species:S:1:pos:R:3 -1812.26303424=T Molecule=T pbc="F F F" CCN1CCC1C#C=T 15233=T
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
Properties=species:S:1:pos:R:3 15234=T Molecule=T pbc="F F F" CCN1CCC1C#N=T -1729.23223632=T
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
Properties=species:S:1:pos:R:3 15235=T Molecule=T CN1CCOC1C#C=T pbc="F F F" -1620.47606020=T
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
Properties=species:S:1:pos:R:3 CN1CCOC1C#N=T 15236=T Molecule=T -1537.26767710=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CNC1CNC1C#N=T Molecule=T pbc="F F F" -1608.13232144=T 15237=T
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
Properties=species:S:1:pos:R:3 15238=T CNC1COC1C#N=T pbc="F F F" -1543.04264675=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1747.43565850=T COC1CCC1C#C=T Molecule=T 15239=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15240=T -1665.81487436=T Molecule=T pbc="F F F" COC1CCC1C#N=T
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 
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H      -0.22903285      -2.50085447      -2.46034389 
H      -2.39178061      -1.83621211       1.28454037 
16
Properties=species:S:1:pos:R:3 15241=T -1541.39731692=T Molecule=T pbc="F F F" COC1CNC1C#N=T
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O      -0.17994786      -0.01349938      -0.51738823 
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C      -0.27082723      -2.04539158       1.54766715 
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H      -2.37808421      -1.85656171       1.35199379 
16
Properties=species:S:1:pos:R:3 15242=T Molecule=T pbc="F F F" COC1COC1C#C=T -1557.95478177=T
C      -0.37489128       1.14309183       0.17846864 
O       0.56772513       0.11114122      -0.08091692 
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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 
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H      -1.27940507       0.74336379       0.65047496 
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H       0.07922860      -1.73943648       2.73312212 
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H       2.21721901      -2.33470303       1.52496243 
H       0.89944874      -3.69512059      -2.32719676 
15
Properties=species:S:1:pos:R:3 -1475.26346647=T 15243=T COC1COC1C#N=T Molecule=T pbc="F F F"
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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 
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C      -0.85270767      -2.73370321      -0.91029735 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1547.51302420=T Molecule=T 15244=T NC1CCOC1C#N=T
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
Properties=species:S:1:pos:R:3 -1566.36591869=T 15245=T Molecule=T pbc="F F F" OCC1COC1C#C=T
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
Properties=species:S:1:pos:R:3 -1483.39787172=T OCC1COC1C#N=T Molecule=T pbc="F F F" 15246=T
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 
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H      -2.89347205      -1.04114141      -1.38460245 
H      -0.91676085      -1.93129280      -2.60176536 
H      -2.45620568      -2.50163540       0.59598540 
18
Properties=species:S:1:pos:R:3 pbc="F F F" -1725.91208372=T Molecule=T CC1CCOC1C=O 15247=T
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 
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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
Properties=species:S:1:pos:R:3 15248=T -1610.72707309=T Molecule=T pbc="F F F" CC1CCON1C=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
Properties=species:S:1:pos:R:3 15249=T CCC1CCC1C=O -1915.15136930=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 -1800.36733723=T 15250=T CCC1CCN1C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1785.57882158=T CCC1CC=ON1C=T 15251=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15252=T -1728.29661970=T Molecule=T pbc="F F F" CCC1COC1C=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 
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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
Properties=species:S:1:pos:R:3 15253=T -1787.28376480=T Molecule=T pbc="F F F" CCN1CCC1C=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 
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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 
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H       1.76420734      -2.98677625       0.76837999 
H       0.17737643      -0.45153224      -2.43147628 
H      -1.66335479       0.20987391      -1.14177007 
17
Properties=species:S:1:pos:R:3 -1595.33928589=T pbc="F F F" Molecule=T CN1CCOC1C=O 15254=T
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 
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H       1.18577332       1.34918933       1.63193354 
18
Properties=species:S:1:pos:R:3 -1722.78834158=T Molecule=T pbc="F F F" COC1CCC1C=O 15255=T
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 
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C      -0.30314271      -2.16823147       1.58973808 
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H       0.70187823      -1.99498075       1.15205697 
16
Properties=species:S:1:pos:R:3 15256=T COC1COC1C=O Molecule=T pbc="F F F" -1532.58394643=T
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 
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C      -1.42521717      -1.97974622       0.77651421 
C      -0.21359145      -2.58591074       1.38390033 
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H       0.74977454      -2.21033809       0.99216751 
16
Properties=species:S:1:pos:R:3 pbc="F F F" OCC1COC1C=O Molecule=T 15257=T -1539.86368378=T
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C       0.02237026       0.12691031       0.22377879 
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C      -1.81912545      -1.18150282      -1.05365669 
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H       0.45794826      -2.72356565      -0.40559768 
20
Properties=species:S:1:pos:R:3 -1842.61001967=T CC1CCOC1CO=T 15258=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCC1CC=T -2219.77709605=T 15259=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCC1CO=T -2030.45937178=T Molecule=T pbc="F F F" 15260=T
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
Properties=species:S:1:pos:R:3 -2027.69331004=T CCC1CCC1OC=T Molecule=T pbc="F F F" 15261=T
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
Properties=species:S:1:pos:R:3 -2092.07640907=T Molecule=T 15262=T pbc="F F F" CCC1CCN1CC=T
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
Properties=species:S:1:pos:R:3 15263=T -2089.98366499=T Molecule=T CCC1CCCN1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCON1C=T 15264=T Molecule=T pbc="F F F" -1900.29445511=T
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
Properties=species:S:1:pos:R:3 CCC1COC1CC=T 15265=T Molecule=T -2033.55048343=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1COC1CO=T 15266=T -1846.85574873=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15267=T CCC1COC1OC=T -1839.88976612=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1903.00968859=T 15268=T Molecule=T pbc="F F F" CCN1CCC1CO=T
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
Properties=species:S:1:pos:R:3 CN1CCOC1CO=T -1711.76739277=T Molecule=T pbc="F F F" 15269=T
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
Properties=species:S:1:pos:R:3 15270=T COC1CCC1CO=T -1840.22422867=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CCC1OC=T 15271=T Molecule=T pbc="F F F" -1832.85601248=T
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
Properties=species:S:1:pos:R:3 -1653.23958460=T 15272=T COC1COC1CO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 COC1COC1OC=T 15273=T Molecule=T -1645.14910502=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1658.88716982=T OCC1COC1CO=T 15274=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C#CC1CC1CC#N=T Molecule=T 15275=T pbc="F F F" -1574.87808464=T
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
Properties=species:S:1:pos:R:3 C#CC1CN1CC#N=T Molecule=T pbc="F F F" 15276=T -1442.01675978=T
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
Properties=species:S:1:pos:R:3 C#CC1NC1CC#N=T Molecule=T pbc="F F F" -1448.93254164=T 15277=T
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
Properties=species:S:1:pos:R:3 15278=T Molecule=T -1384.50237940=T pbc="F F F" C#CC1OC1CC#N=T
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
Properties=species:S:1:pos:R:3 C#CCC1CC1C#C=T 15279=T Molecule=T -1656.59613275=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1574.25434023=T Molecule=T 15280=T pbc="F F F" C#CCC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 15281=T Molecule=T -1530.82503739=T pbc="F F F" C#CCC1NC1C#C=T
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
Properties=species:S:1:pos:R:3 C#CCC1NC1C#N=T Molecule=T -1447.32172483=T pbc="F F F" 15282=T
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
Properties=species:S:1:pos:R:3 -1467.18679210=T C#CCC1OC1C#C=T pbc="F F F" 15283=T Molecule=T
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
Properties=species:S:1:pos:R:3 15284=T Molecule=T pbc="F F F" -1382.25464048=T C#CCC1OC1C#N=T
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
Properties=species:S:1:pos:R:3 15285=T -1523.53714241=T C#CCN1CC1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1440.33754444=T 15286=T Molecule=T pbc="F F F" C#CCN1CC1C#N=T
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
Properties=species:S:1:pos:R:3 -1491.54670968=T 15287=T Molecule=T pbc="F F F" N#CCC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 N#CCC1NC1C#N=T pbc="F F F" Molecule=T 15288=T -1364.42082137=T
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
Properties=species:S:1:pos:R:3 15289=T N#CCC1OC1C#N=T -1298.46769365=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1357.24587811=T 15290=T N#CCN1CC1C#N=T
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
Properties=species:S:1:pos:R:3 -1631.75428789=T Molecule=T pbc="F F F" O=CC1CC1CC#C 15291=T
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
Properties=species:S:1:pos:R:3 15292=T pbc="F F F" Molecule=T O=CC1CC1CC#N -1549.16588415=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1499.21424788=T Molecule=T 15293=T 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
Properties=species:S:1:pos:R:3 -1415.11229130=T 15294=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1506.79393476=T 15295=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15296=T Molecule=T pbc="F F F" O=CC1NC1CC#N -1424.09069678=T
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
Properties=species:S:1:pos:R:3 15297=T -1442.01989733=T pbc="F F F" O=CC1OC1CC#C Molecule=T
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
Properties=species:S:1:pos:R:3 O=CC1OC1CC#N pbc="F F F" Molecule=T -1358.44818625=T 15298=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CN1CC1CC#C -1514.38930937=T 15299=T
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
Properties=species:S:1:pos:R:3 15300=T Molecule=T pbc="F F F" O=CN1CC1CC#N -1430.96820056=T
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
Properties=species:S:1:pos:R:3 N=COC1CC1C#C Molecule=T 15301=T pbc="F F F" -1505.51758050=T
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
Properties=species:S:1:pos:R:3 -1422.14290739=T Molecule=T pbc="F F F" 15302=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1631.66518155=T O=CCC1CC1C#C 15303=T
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
Properties=species:S:1:pos:R:3 15304=T Molecule=T pbc="F F F" O=CCC1CC1C#N -1548.80443869=T
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
Properties=species:S:1:pos:R:3 15305=T -1506.18901563=T pbc="F F F" O=CCC1NC1C#C Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15306=T Molecule=T -1422.13976984=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 15307=T Molecule=T -1442.45852645=T 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
Properties=species:S:1:pos:R:3 15308=T -1356.98671670=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15309=T O=CCN1CC1C#C -1500.81188699=T
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
Properties=species:S:1:pos:R:3 -1416.66035716=T 15310=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1527.13339918=T 15311=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1443.71166286=T 15312=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15313=T -1455.46366020=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1371.27447979=T Molecule=T pbc="F F F" O=COC1CC1C#N 15314=T
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
Properties=species:S:1:pos:R:3 N=COC1CC1C=O Molecule=T pbc="F F F" 15315=T -1481.82721552=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15316=T O=CCC1CC1C=O -1606.50330686=T
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
Properties=species:S:1:pos:R:3 15317=T Molecule=T pbc="F F F" O=CCC1CN1C=O -1488.47693336=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15318=T Molecule=T -1481.47706523=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 15319=T Molecule=T O=CCC1OC1C=O -1416.68671256=T
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
Properties=species:S:1:pos:R:3 -1475.23397353=T pbc="F F F" Molecule=T O=CCN1CC1C=O 15320=T
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
Properties=species:S:1:pos:R:3 -1501.32581725=T Molecule=T pbc="F F F" O=CNC1CC1C=O 15321=T
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
Properties=species:S:1:pos:R:3 15322=T Molecule=T pbc="F F F" O=COC1CC1C=O -1431.05354185=T
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
Properties=species:S:1:pos:R:3 CC#CC1CC1C#C=T Molecule=T 15323=T pbc="F F F" -1663.53073989=T
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
Properties=species:S:1:pos:R:3 -1581.31884183=T 15324=T Molecule=T CC#CC1CC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15325=T Molecule=T pbc="F F F" -1535.75788932=T CC#CC1NC1C#C=T
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
Properties=species:S:1:pos:R:3 15326=T -1452.48236271=T CC#CC1NC1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15327=T Molecule=T CC#CC1OC1C#C=T pbc="F F F" -1472.47418688=T
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
Properties=species:S:1:pos:R:3 CC#CC1OC1C#N=T pbc="F F F" Molecule=T -1387.94740639=T 15328=T
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
Properties=species:S:1:pos:R:3 -1640.67621752=T CC#CC1CC1C=O Molecule=T pbc="F F F" 15329=T
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
Properties=species:S:1:pos:R:3 CC#CC1CN1C=O pbc="F F F" Molecule=T 15330=T -1521.38980501=T
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
Properties=species:S:1:pos:R:3 15331=T CC#CC1NC1C=O Molecule=T pbc="F F F" -1513.44992770=T
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
Properties=species:S:1:pos:R:3 CC#CC1OC1C=O -1449.20739079=T Molecule=T pbc="F F F" 15332=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1481.17397816=T 15333=T 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
Properties=species:S:1:pos:R:3 15334=T CC#CC1CC1CO=T Molecule=T -1756.83700537=T pbc="F F F"
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 
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H      -0.62329983       1.96752194      -0.58669200 
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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
Properties=species:S:1:pos:R:3 15335=T -1633.51194191=T Molecule=T pbc="F F F" CC#CC1NC1CO=T
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 
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C      -1.36584587      -3.33208526      -0.22968695 
C      -2.71330463      -2.65896625      -0.34262743 
O      -3.70658292      -3.39883950       0.34780901 
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H      -3.02997957      -2.61382787      -1.38978858 
H      -3.39766750      -3.46408891       1.25932043 
16
Properties=species:S:1:pos:R:3 -1570.16548853=T 15336=T Molecule=T pbc="F F F" CC#CC1OC1CO=T
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 
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H      -0.41541307       1.97982840      -0.64716864 
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H      -3.03437639      -2.61382445      -1.38527435 
H      -3.44438882      -3.48516593       1.25722735 
20
Properties=species:S:1:pos:R:3 15337=T Molecule=T pbc="F F F" CCC1CC1C#CC=T -1946.66614986=T
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 
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H       0.30056150       0.17263946       1.27408663 
H      -2.17722216      -0.02884911       0.75574789 
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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
Properties=species:S:1:pos:R:3 CCC1NC1C#CC=T Molecule=T 15338=T pbc="F F F" -1821.80494322=T
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
Properties=species:S:1:pos:R:3 15339=T CCC1OC1C#CC=T -1759.33825811=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 15340=T -1817.66087069=T Molecule=T pbc="F F F" CCN1CC1C#CC=T
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
Properties=species:S:1:pos:R:3 15341=T COC1CC1C#CC=T -1751.01497251=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1937.09223789=T 15342=T Molecule=T pbc="F F F" CCC1CC1CC#C=T
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
Properties=species:S:1:pos:R:3 15343=T -1855.74818542=T Molecule=T CCC1CC1CC#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1806.40209580=T 15344=T Molecule=T pbc="F F F" CCC1CN1CC#C=T
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
Properties=species:S:1:pos:R:3 CCC1CN1CC#N=T Molecule=T 15345=T pbc="F F F" -1724.08163859=T
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
Properties=species:S:1:pos:R:3 -1733.06506415=T pbc="F F F" Molecule=T CCC1NC1CC#N=T 15346=T
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 
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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
Properties=species:S:1:pos:R:3 CCC1OC1CC#C=T -1751.79120173=T Molecule=T pbc="F F F" 15347=T
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 
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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
Properties=species:S:1:pos:R:3 15348=T Molecule=T pbc="F F F" -1669.45380177=T CCC1OC1CC#N=T
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 
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H       0.86317827       1.95191283      -0.58027946 
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H      -0.80463123       2.14708555      -0.02354390 
H       0.74989865      -0.50764526      -0.15456673 
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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
Properties=species:S:1:pos:R:3 15349=T -1808.77219906=T Molecule=T pbc="F F F" CCN1CC1CC#C=T
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 
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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
Properties=species:S:1:pos:R:3 -1726.70274565=T CCN1CC1CC#N=T Molecule=T pbc="F F F" 15350=T
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 
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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
Properties=species:S:1:pos:R:3 -1744.32007399=T COC1CC1CC#C=T Molecule=T pbc="F F F" 15351=T
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 
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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
Properties=species:S:1:pos:R:3 -1663.13289889=T Molecule=T 15352=T pbc="F F F" COC1CC1CC#N=T
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
Properties=species:S:1:pos:R:3 15353=T OCC1CC1CC#C=T Molecule=T pbc="F F F" -1747.09492086=T
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
Properties=species:S:1:pos:R:3 15354=T Molecule=T pbc="F F F" -1665.50362966=T OCC1CC1CC#N=T
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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
Properties=species:S:1:pos:R:3 -1617.20799089=T 15355=T Molecule=T OCC1CN1CC#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1CN1CC#N=T 15356=T -1535.87335106=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 15357=T -1626.18890641=T Molecule=T pbc="F F F" OCC1NC1CC#C=T
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
Properties=species:S:1:pos:R:3 -1544.20918685=T Molecule=T OCC1NC1CC#N=T pbc="F F F" 15358=T
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
Properties=species:S:1:pos:R:3 -1562.52179568=T pbc="F F F" Molecule=T OCC1OC1CC#C=T 15359=T
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
Properties=species:S:1:pos:R:3 15360=T OCC1OC1CC#N=T Molecule=T pbc="F F F" -1479.75329672=T
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
Properties=species:S:1:pos:R:3 -1912.54908754=T 15361=T Molecule=T CCC1CC1CC=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 15362=T pbc="F F F" Molecule=T CCC1CC1NC=O -1808.29278183=T
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
Properties=species:S:1:pos:R:3 -1738.38822698=T 15363=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1783.30849232=T Molecule=T pbc="F F F" 15364=T 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
Properties=species:S:1:pos:R:3 -1790.15838568=T CCC1NC1CC=O Molecule=T pbc="F F F" 15365=T
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
Properties=species:S:1:pos:R:3 15366=T pbc="F F F" Molecule=T CCC1OC1CC=O -1727.23299115=T
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
Properties=species:S:1:pos:R:3 -1783.74084634=T CCN1CC1CC=O Molecule=T 15367=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1719.62443884=T 15368=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 COC1CC1NC=O 15369=T Molecule=T pbc="F F F" -1614.37855069=T
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
Properties=species:S:1:pos:R:3 15370=T COC1CC1OC=N Molecule=T pbc="F F F" -1592.48662785=T
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
Properties=species:S:1:pos:R:3 15371=T -1542.46722056=T COC1CC1OC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15372=T Molecule=T pbc="F F F" OCC1CC1CC=O -1722.35661506=T
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
Properties=species:S:1:pos:R:3 OCC1CC1NC=O 15373=T Molecule=T pbc="F F F" -1618.50819051=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC1CC1OC=N Molecule=T 15374=T -1598.57723475=T
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
Properties=species:S:1:pos:R:3 -1550.71959759=T 15375=T OCC1CC1OC=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1594.13509522=T Molecule=T OCC1CN1CC=O pbc="F F F" 15376=T
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
Properties=species:S:1:pos:R:3 -1601.41734261=T OCC1NC1CC=O Molecule=T pbc="F F F" 15377=T
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
Properties=species:S:1:pos:R:3 15378=T OCC1OC1CC=O -1537.67179320=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 15379=T -1940.19715474=T CCCC1CC1C#C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15380=T -1858.54185758=T Molecule=T pbc="F F F" CCCC1CC1C#N=T
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
Properties=species:S:1:pos:R:3 -1814.86531600=T Molecule=T 15381=T pbc="F F F" CCCC1NC1C#C=T
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
Properties=species:S:1:pos:R:3 CCCC1NC1C#N=T -1732.04912632=T Molecule=T pbc="F F F" 15382=T
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
Properties=species:S:1:pos:R:3 -1751.94619657=T Molecule=T pbc="F F F" CCCC1OC1C#C=T 15383=T
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
Properties=species:S:1:pos:R:3 15384=T -1667.76956635=T CCCC1OC1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1810.55934603=T 15385=T Molecule=T CCCN1CC1C#C=T pbc="F F F"
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 
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18
Properties=species:S:1:pos:R:3 CCCN1CC1C#N=T -1727.65467751=T 15386=T Molecule=T pbc="F F F"
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H      -2.86787239      -3.46431090      -0.78674511 
18
Properties=species:S:1:pos:R:3 -1749.12742403=T 15387=T Molecule=T pbc="F F F" CCOC1CC1C#C=T
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H       4.42479963       0.10170261      -2.72991858 
17
Properties=species:S:1:pos:R:3 15388=T CCOC1CC1C#N=T Molecule=T -1667.38992313=T pbc="F F F"
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H      -2.25851913      -3.39445754      -1.19121544 
18
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15389=T COCC1CC1C#C=T -1745.74389297=T
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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 
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H      -0.39705307      -0.26805972       1.85385324 
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H       2.71306096      -2.08130602       0.67129814 
H       0.83483781      -3.81684325       2.43253598 
H       2.90515481      -1.21112802       5.07802245 
17
Properties=species:S:1:pos:R:3 -1663.94803369=T 15390=T Molecule=T pbc="F F F" COCC1CC1C#N=T
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O      -0.50857758      -0.08074643      -0.46968665 
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C      -1.97049904      -3.03014284       1.29175615 
C      -2.24047739      -2.82209296      -0.19213499 
C      -3.36284283      -2.02311241      -0.59707872 
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H      -0.08660196      -2.60356267       0.21222884 
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H      -2.64716153      -2.54031208       1.98302305 
H      -2.03079181      -3.65427310      -0.85491461 
17
Properties=species:S:1:pos:R:3 15391=T -1619.70987114=T Molecule=T COCC1NC1C#C=T pbc="F F F"
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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 
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H       2.97138819      -1.32593952       5.07692731 
16
Properties=species:S:1:pos:R:3 COCC1NC1C#N=T 15392=T Molecule=T pbc="F F F" -1536.67342564=T
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C      -2.27429415      -2.78662854      -0.24917503 
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H      -2.05842330      -3.66930893      -0.84468990 
16
Properties=species:S:1:pos:R:3 15393=T COCC1OC1C#C=T Molecule=T pbc="F F F" -1556.08354853=T
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C      -4.85423546      -1.84531701       0.02480585 
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H      -2.38102385      -3.86367951      -0.50814163 
H      -5.83852217      -1.44768766       0.06138799 
15
Properties=species:S:1:pos:R:3 -1471.51786245=T COCC1OC1C#N=T Molecule=T pbc="F F F" 15394=T
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C       1.26435084      -2.82867392      -2.12679642 
C       1.74163308      -2.21936372      -3.35159201 
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H       0.89746077      -2.43814822       0.00441599 
H       1.68931754      -3.81053532      -1.92682609 
18
Properties=species:S:1:pos:R:3 -1750.64285940=T pbc="F F F" Molecule=T OCCC1CC1C#C=T 15395=T
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C      -0.00531670      -0.00319008       0.20998137 
C      -1.34111417      -0.53908855      -0.29431753 
C      -1.44505184      -2.04091040      -0.15707213 
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C      -2.79996155      -2.73616757      -0.06531264 
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C      -5.05560301      -1.37122712      -0.10055563 
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H      -1.46092870      -0.24552446      -1.34403308 
H      -0.70833910      -2.59859709      -0.73069595 
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H      -2.86051108      -3.70071175      -0.56127926 
H      -5.96566004      -0.82508790      -0.11747079 
17
Properties=species:S:1:pos:R:3 -1668.63803946=T OCCC1CC1C#N=T Molecule=T 15396=T pbc="F F F"
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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 
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17
Properties=species:S:1:pos:R:3 15397=T Molecule=T OCCC1NC1C#C=T pbc="F F F" -1625.72705944=T
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C      -1.29114006      -0.54275938      -0.37525926 
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C      -2.78531626      -2.69920272      -0.06153059 
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C      -5.06377721      -1.36822705      -0.01307454 
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H      -5.98468567      -0.83977618       0.00109739 
16
Properties=species:S:1:pos:R:3 OCCC1NC1C#N=T -1542.59460499=T 15398=T Molecule=T pbc="F F F"
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C      -1.31695888      -0.53920963      -0.35931985 
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16
Properties=species:S:1:pos:R:3 -1562.26828186=T 15399=T Molecule=T OCCC1OC1C#C=T pbc="F F F"
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15
Properties=species:S:1:pos:R:3 -1478.09227916=T 15400=T Molecule=T pbc="F F F" OCCC1OC1C#N=T
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17
Properties=species:S:1:pos:R:3 -1623.54583653=T OCCN1CC1C#C=T 15401=T Molecule=T pbc="F F F"
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C       0.10537764      -0.07092093      -0.00370786 
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C      -2.47087869      -1.09060515      -1.85542034 
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16
Properties=species:S:1:pos:R:3 -1539.87309642=T 15402=T Molecule=T pbc="F F F" OCCN1CC1C#N=T
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20
Properties=species:S:1:pos:R:3 15403=T -1916.00666471=T Molecule=T pbc="F F F" CCCC1CC1C=O
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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
Properties=species:S:1:pos:R:3 CCCC1CN1C=O Molecule=T -1798.66051148=T pbc="F F F" 15404=T
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
Properties=species:S:1:pos:R:3 -1791.26907744=T Molecule=T pbc="F F F" 15405=T 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
Properties=species:S:1:pos:R:3 -1727.28381941=T CCCC1OC1C=O Molecule=T 15406=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15407=T Molecule=T -1785.47026244=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCOC1CC1C=O 15408=T Molecule=T pbc="F F F" -1726.15806743=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15409=T Molecule=T COCC1CC1C=O -1721.41346833=T
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
Properties=species:S:1:pos:R:3 15410=T COCC1CN1C=O Molecule=T pbc="F F F" -1604.58375539=T
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
Properties=species:S:1:pos:R:3 15411=T Molecule=T -1595.69822131=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 COCC1OC1C=O pbc="F F F" Molecule=T -1531.50588516=T 15412=T
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
Properties=species:S:1:pos:R:3 -1726.40718869=T OCCC1CC1C=O Molecule=T pbc="F F F" 15413=T
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
Properties=species:S:1:pos:R:3 15414=T -1608.96628152=T OCCC1CN1C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15415=T -1601.78694569=T Molecule=T OCCC1NC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15416=T Molecule=T -1537.57515674=T 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
Properties=species:S:1:pos:R:3 OCCN1CC1C=O 15417=T Molecule=T pbc="F F F" -1598.29548300=T
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
Properties=species:S:1:pos:R:3 CCC1CC1CCO=T -2031.44142410=T 15418=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC1CC1COC=T Molecule=T 15419=T pbc="F F F" -2026.41381823=T
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
Properties=species:S:1:pos:R:3 -1904.35569640=T Molecule=T 15420=T pbc="F F F" CCC1CN1CCO=T
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
Properties=species:S:1:pos:R:3 15421=T Molecule=T -1903.64974825=T pbc="F F F" CCC1NC1COC=T
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
Properties=species:S:1:pos:R:3 CCC1OC1CCO=T Molecule=T -1847.01701867=T pbc="F F F" 15422=T
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
Properties=species:S:1:pos:R:3 CCC1OC1COC=T -1840.92829429=T Molecule=T pbc="F F F" 15423=T
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
Properties=species:S:1:pos:R:3 -2220.66941452=T 15424=T Molecule=T CCCC1CC1CC=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15425=T CCCC1CC1CO=T Molecule=T pbc="F F F" -2030.87917562=T
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
Properties=species:S:1:pos:R:3 CCCC1CC1OC=T -2027.64624683=T 15426=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15427=T CCCC1CN1CC=T Molecule=T -2092.35376826=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1910.37037466=T Molecule=T 15428=T pbc="F F F" CCCC1NC1CO=T
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
Properties=species:S:1:pos:R:3 CCCC1OC1CC=T 15429=T Molecule=T pbc="F F F" -2036.42071174=T
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
Properties=species:S:1:pos:R:3 CCCC1OC1CO=T Molecule=T pbc="F F F" 15430=T -1847.41674220=T
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
Properties=species:S:1:pos:R:3 -1902.69154129=T CCCN1CC1CO=T Molecule=T pbc="F F F" 15431=T
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
Properties=species:S:1:pos:R:3 15432=T CCN1CC1CCO=T Molecule=T pbc="F F F" -1903.00655104=T
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
Properties=species:S:1:pos:R:3 CCN1CC1COC=T Molecule=T 15433=T pbc="F F F" -1898.09503443=T
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
Properties=species:S:1:pos:R:3 CCOC1CC1CC=T -2030.96953698=T 15434=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOC1CC1CO=T 15435=T -1844.11604239=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 15436=T CCOC1CC1OC=T Molecule=T -1833.95854662=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CC1CCO=T 15437=T Molecule=T -1838.22184595=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1836.51941276=T COCC1CC1CO=T pbc="F F F" 15438=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1833.40947583=T COCC1CC1OC=T Molecule=T pbc="F F F" 15439=T
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
Properties=species:S:1:pos:R:3 COCC1NC1CO=T -1715.44271573=T Molecule=T pbc="F F F" 15440=T
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
Properties=species:S:1:pos:R:3 COCC1OC1CO=T -1651.84525856=T Molecule=T pbc="F F F" 15441=T
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
Properties=species:S:1:pos:R:3 OCCC1CC1CO=T -1841.64616512=T Molecule=T 15442=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCC1NC1CO=T 15443=T Molecule=T pbc="F F F" -1720.85310238=T
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
Properties=species:S:1:pos:R:3 OCCC1OC1CO=T 15444=T Molecule=T pbc="F F F" -1657.89821490=T
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
Properties=species:S:1:pos:R:3 15445=T Molecule=T -1716.58478297=T pbc="F F F" OCCN1CC1CO=T
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
Properties=species:S:1:pos:R:3 15446=T Molecule=T pbc="F F F" O=C1C=CCC1C#C -1527.53249520=T
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
Properties=species:S:1:pos:R:3 15447=T -1444.69685273=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 NH2+=C1NC=CC-1C#N Molecule=T -1402.60728260=T pbc="F F F" 15448=T
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
Properties=species:S:1:pos:R:3 -1353.11310074=T Molecule=T pbc="F F F" 15449=T 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
Properties=species:S:1:pos:R:3 15450=T Molecule=T pbc="F F F" O=C1CC=CC1C#C -1522.15034649=T
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
Properties=species:S:1:pos:R:3 15451=T -1439.10197830=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 15452=T Molecule=T -1416.66474973=T 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
Properties=species:S:1:pos:R:3 -1303.78081633=T 15453=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15454=T -1235.78389027=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1408.99658401=T Molecule=T 15455=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1323.46202331=T 15456=T 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
Properties=species:S:1:pos:R:3 -1534.41376404=T Molecule=T pbc="F F F" O=C1CCC=C1C#C 15457=T
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
Properties=species:S:1:pos:R:3 15458=T -1449.51675296=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1425.45992244=T 15459=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15460=T -1340.24350904=T pbc="F F F" O=C1NCC=C1C#N Molecule=T
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
Properties=species:S:1:pos:R:3 15461=T -1358.59063090=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1272.21834505=T 15462=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15463=T Molecule=T -1533.09599415=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1449.92651664=T Molecule=T 15464=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1342.61172978=T 15465=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N=C1OCOC1C#N Molecule=T pbc="F F F" -1257.58043167=T 15466=T
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
Properties=species:S:1:pos:R:3 O=C1CCCC1C#C pbc="F F F" Molecule=T -1656.28112300=T 15467=T
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
Properties=species:S:1:pos:R:3 -1573.40280988=T 15468=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15469=T -1527.70443280=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1444.21429794=T 15470=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1463.47507359=T 15471=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15472=T -1379.04430204=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15473=T pbc="F F F" Molecule=T O=C1CNCC1C#C -1529.06801087=T
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
Properties=species:S:1:pos:R:3 -1445.85084264=T pbc="F F F" Molecule=T O=C1CNCC1C#N 15474=T
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 
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H       0.43884858       3.75866459       1.49711726 
H       1.49911530       2.19819560      -0.91443378 
14
Properties=species:S:1:pos:R:3 -1462.56267482=T Molecule=T pbc="F F F" O=C1COCC1C#C 15475=T
O       0.02276097       0.08338771      -0.40195188 
C       0.02320963       1.23781962      -0.08793671 
C      -1.19064825       2.10026967       0.26801153 
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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 
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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
Properties=species:S:1:pos:R:3 15476=T pbc="F F F" Molecule=T -1378.76568784=T O=C1COCC1C#N
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C      -0.00363779       1.22603837      -0.06900178 
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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 
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H       1.08785066       4.33288523       0.52715683 
H       1.90793604       1.98071676      -0.81043347 
15
Properties=species:S:1:pos:R:3 pbc="F F F" -1550.02055204=T Molecule=T 15477=T 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
Properties=species:S:1:pos:R:3 -1467.19683225=T 15478=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 15479=T Molecule=T O=C1OCCC1C#C -1482.40452423=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15480=T Molecule=T O=C1OCCC1C#N -1398.37786878=T
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C       0.01044258       1.21438855      -0.11626546 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" 15481=T Molecule=T O=C1OCOC1C#C -1291.25196227=T
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C      -0.01558930       1.17845568      -0.03966963 
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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
Properties=species:S:1:pos:R:3 15482=T Molecule=T pbc="F F F" O=C1OCOC1C#N -1205.27626241=T
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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
Properties=species:S:1:pos:R:3 15483=T -1383.69414721=T Molecule=T pbc="F F F" N=C1OCC=C1C=O
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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 
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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
Properties=species:S:1:pos:R:3 -1505.96938732=T Molecule=T pbc="F F F" O=CC1=CCCC1=O 15484=T
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1396.99295538=T Molecule=T O=CC1=CCNC1=O 15485=T
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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 
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H       3.06642772       4.27460354      -0.88274616 
H       3.08434342       4.25969055       0.88513208 
H       4.49860783       2.25745154      -0.02791522 
12
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15486=T O=CC1=CCOC1=O -1329.94419613=T
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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
Properties=species:S:1:pos:R:3 15487=T Molecule=T pbc="F F F" -1456.77389997=T 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 
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H      -1.85480954      -0.73365969      -0.87080571 
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H       1.51554460      -2.92321438      -0.02191353 
H       2.55808839       0.67939662      -0.01217265 
13
Properties=species:S:1:pos:R:3 15488=T Molecule=T pbc="F F F" -1342.52952604=T 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 
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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 
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H       1.40072511      -2.93978220      -0.02300458 
H       2.59938472       0.64871522      -0.01204725 
13
Properties=species:S:1:pos:R:3 15489=T Molecule=T -1329.92286081=T pbc="F F F" N=C1NC=NC1C=O
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C       0.01897803      -0.01570570       0.13640316 
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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 
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H       1.29030595      -3.01845233      -0.25277760 
H      -1.79118286      -0.59441813      -0.92721409 
H      -2.96089527      -1.72960027       0.97279265 
14
Properties=species:S:1:pos:R:3 -1462.01987913=T 15490=T Molecule=T pbc="F F F" N=CN1C=CCC1=O
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C      -0.00974104       0.05983386       0.00249941 
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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 
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H      -2.98871292      -3.01250244       0.89410672 
H      -3.00234455      -3.00694182      -0.86239220 
14
Properties=species:S:1:pos:R:3 -1399.50236575=T Molecule=T 15491=T pbc="F F F" N=CN1C=NCC1=N
N      -0.02076802       1.30783494       0.00667305 
C      -0.00091364       0.03837846       0.00241056 
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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 
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H      -3.08827357      -2.92733895      -0.86451517 
H      -0.51842861      -3.83105381      -0.00578230 
13
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1347.85457139=T 15492=T N=CN1C=NCC1=O
N      -0.01467004       1.33202220       0.00701011 
C      -0.00315572       0.06453547       0.00258485 
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C      -2.49965139      -0.15517963       0.02062663 
N      -3.42894575      -1.02649029       0.02482912 
C      -2.77203203      -2.33543599       0.01555682 
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H      -3.06789529      -2.91704033      -0.86413636 
13
Properties=species:S:1:pos:R:3 -1394.38753607=T Molecule=T pbc="F F F" O=CC1C=CNC1=O 15493=T
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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 
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C       1.32371648       2.95063905       1.28972713 
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H       1.48920556       4.95977305      -1.32541600 
H       1.40677553       5.04642694       1.19547636 
12
Properties=species:S:1:pos:R:3 15494=T Molecule=T pbc="F F F" O=CC1N=CNC1=O -1280.39228340=T
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C       0.16355250       0.85934014      -0.05968648 
C       1.27832158       1.91180443      -0.06508532 
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C       3.26971766       1.57851142      -0.92139381 
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H       3.00461430       2.68174499      -2.74607346 
13
Properties=species:S:1:pos:R:3 15495=T pbc="F F F" Molecule=T -1407.76792047=T O=CN1C=CCC1=O
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C       3.38590961       2.23406065      -0.02253270 
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H       2.99335167       4.19603688       0.87455212 
H       2.97278001       4.20873546      -0.88174951 
12
Properties=species:S:1:pos:R:3 pbc="F F F" 15496=T Molecule=T -1292.64879835=T O=CN1C=NCC1=O
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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 
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H       3.03873811       4.11097340      -0.88326950 
14
Properties=species:S:1:pos:R:3 -1453.38472132=T 15497=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15498=T -1454.80665778=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15499=T O=CC1CC=CC1=O -1505.91793154=T
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
Properties=species:S:1:pos:R:3 -1402.98441579=T 15500=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N=C1CCCN1C=O 15501=T Molecule=T pbc="F F F" -1589.59945678=T
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
Properties=species:S:1:pos:R:3 15502=T -1466.30263125=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15503=T Molecule=T pbc="F F F" -1511.45068253=T 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
Properties=species:S:1:pos:R:3 N=C1OCCN1C=O Molecule=T pbc="F F F" 15504=T -1401.22299671=T
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
Properties=species:S:1:pos:R:3 -1319.64864827=T N=C1OCOC1C=O Molecule=T pbc="F F F" 15505=T
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
Properties=species:S:1:pos:R:3 15506=T Molecule=T -1585.54009803=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1471.95084398=T Molecule=T 15507=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15508=T Molecule=T pbc="F F F" -1462.68064660=T 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
Properties=species:S:1:pos:R:3 -1405.21207441=T 15509=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15510=T -1528.15247456=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15511=T -1460.29171805=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1483.69782124=T 15512=T Molecule=T pbc="F F F" O=CC-1NH2+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
Properties=species:S:1:pos:R:3 15513=T Molecule=T pbc="F F F" O=CC1OCCC1=O -1440.43543592=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1267.75173265=T Molecule=T 15514=T 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
Properties=species:S:1:pos:R:3 15515=T Molecule=T pbc="F F F" O=CN1CCCC1=O -1533.61870954=T
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
Properties=species:S:1:pos:R:3 -1420.73728618=T Molecule=T pbc="F F F" O=CN1CCNC1=O 15516=T
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
Properties=species:S:1:pos:R:3 -1353.28441083=T pbc="F F F" Molecule=T O=CN1CCOC1=O 15517=T
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
Properties=species:S:1:pos:R:3 15518=T -1836.09082379=T Molecule=T pbc="F F F" CC1=CCCC1C#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
Properties=species:S:1:pos:R:3 15519=T -1753.45410182=T CC1=CCCC1C#N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 15520=T -1644.00641027=T CC1=CCOC1C#C pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 15521=T CC1=CCOC1C#N -1560.07074370=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCCC1C=O 15522=T Molecule=T -1810.61707690=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCCN1C=O 15523=T Molecule=T pbc="F F F" -1694.35965259=T
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
Properties=species:S:1:pos:R:3 -1618.07332645=T 15524=T CC1=CCOC1C=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1696.32689478=T Molecule=T 15525=T pbc="F F F" NC1=CCCC1C=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
Properties=species:S:1:pos:R:3 NC1=CCOC1C=O -1502.81615224=T Molecule=T pbc="F F F" 15526=T
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
Properties=species:S:1:pos:R:3 CC1=CCCC1C#C -1828.56384771=T Molecule=T pbc="F F F" 15527=T
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
Properties=species:S:1:pos:R:3 15528=T -1747.14261158=T CC1=CCCC1C#N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 15529=T -1618.80311996=T CC1=CCNC1C#N pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1636.44241113=T CC1=CCOC1C#C Molecule=T pbc="F F F" 15530=T
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
Properties=species:S:1:pos:R:3 CC1=CCOC1C#N pbc="F F F" Molecule=T -1553.67391217=T 15531=T
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
Properties=species:S:1:pos:R:3 -1804.10290110=T CC1=CCCC1C=O 15532=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 15533=T CC1=CCCN1C=O pbc="F F F" -1698.99129999=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1611.42800117=T 15534=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1=NCCN1C=O 15535=T Molecule=T pbc="F F F" -1588.39903117=T
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 
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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
Properties=species:S:1:pos:R:3 15536=T Molecule=T -1477.01296287=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15537=T CC1C=CCC1C#C Molecule=T pbc="F F F" -1824.40408744=T
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
Properties=species:S:1:pos:R:3 -1743.04685728=T Molecule=T CC1C=CCC1C#N pbc="F F F" 15538=T
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
Properties=species:S:1:pos:R:3 -1510.86082363=T Molecule=T pbc="F F F" 15539=T 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
Properties=species:S:1:pos:R:3 -1528.83708739=T Molecule=T pbc="F F F" 15540=T 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
Properties=species:S:1:pos:R:3 CC1N=COC1C#N -1444.65167204=T Molecule=T pbc="F F F" 15541=T
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
Properties=species:S:1:pos:R:3 -1505.78929210=T 15542=T CN1C=NCC1C#N Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1638.83071217=T Molecule=T 15543=T 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
Properties=species:S:1:pos:R:3 15544=T Molecule=T pbc="F F F" OC1C=CCC1C#N -1556.74055095=T
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
Properties=species:S:1:pos:R:3 -1798.45406086=T 15545=T Molecule=T CC1C=CCC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 15546=T CC1C=CCN1C=O Molecule=T pbc="F F F" -1695.13650932=T
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
Properties=species:S:1:pos:R:3 15547=T Molecule=T pbc="F F F" -1503.23658358=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC1C=CCC1C=O 15548=T -1614.85106532=T
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
Properties=species:S:1:pos:R:3 -1823.72323967=T CC1CC=CC1C#C Molecule=T pbc="F F F" 15549=T
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
Properties=species:S:1:pos:R:3 CC1CC=CC1C#N Molecule=T 15550=T pbc="F F F" -1742.47958872=T
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
Properties=species:S:1:pos:R:3 -1510.78866004=T Molecule=T pbc="F F F" 15551=T 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
Properties=species:S:1:pos:R:3 CC1OC=NC1C#C -1529.50726750=T Molecule=T pbc="F F F" 15552=T
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
Properties=species:S:1:pos:R:3 CC1OC=NC1C#N -1446.54612313=T Molecule=T pbc="F F F" 15553=T
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
Properties=species:S:1:pos:R:3 15554=T CN1CC=CC1C#N Molecule=T pbc="F F F" -1611.51585250=T
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
Properties=species:S:1:pos:R:3 15555=T OC1CC=CC1C#C Molecule=T -1639.08046094=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC=CC1C#N -1555.67503987=T 15556=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1798.81927137=T CC1CC=CC1C=O 15557=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=CN1C=O -1697.34283261=T Molecule=T 15558=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15559=T -1584.53796540=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1OC=NC1C=O 15560=T Molecule=T pbc="F F F" -1505.67885043=T
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
Properties=species:S:1:pos:R:3 CN1CC=CC1C=O Molecule=T 15561=T pbc="F F F" -1671.14995986=T
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
Properties=species:S:1:pos:R:3 OC1CC=CC1C=O pbc="F F F" Molecule=T -1614.10244653=T 15562=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CCC=C1C#C -1831.89843303=T 15563=T
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
Properties=species:S:1:pos:R:3 15564=T pbc="F F F" Molecule=T CC1CCC=C1C#N -1748.76911612=T
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
Properties=species:S:1:pos:R:3 15565=T CC1OCC=C1C#C Molecule=T pbc="F F F" -1642.57066861=T
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
Properties=species:S:1:pos:R:3 -1558.22837590=T 15566=T Molecule=T CC1OCC=C1C#N pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CCN=C1C#N 15567=T Molecule=T pbc="F F F" -1506.86923590=T
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
Properties=species:S:1:pos:R:3 15568=T OC1CCC=C1C#C -1644.65400004=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1561.55605861=T OC1CCC=C1C#N Molecule=T 15569=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15570=T -1807.13063429=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1CNC=C1C=O 15571=T Molecule=T pbc="F F F" -1690.29652878=T
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
Properties=species:S:1:pos:R:3 15572=T CC1OCC=C1C=O Molecule=T pbc="F F F" -1617.47468241=T
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 
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H       2.24405500      -2.02794410       1.42493130 
H       1.21026377      -0.61460670       3.34783628 
16
Properties=species:S:1:pos:R:3 15573=T CN1CCN=C1C=O Molecule=T -1568.38712669=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CCC=C1C=O Molecule=T -1622.50730835=T pbc="F F F" 15574=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1505.96185720=T 15575=T 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
Properties=species:S:1:pos:R:3 CC1CCCC1C#C=T pbc="F F F" Molecule=T 15576=T -1957.17003086=T
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
Properties=species:S:1:pos:R:3 15577=T -1876.00921115=T CC1CCCC1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCNC1C#N=T 15578=T Molecule=T -1748.66557706=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1767.00705133=T 15579=T Molecule=T CC1CCOC1C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1684.64141345=T 15580=T Molecule=T pbc="F F F" CC1CCOC1C#N=T
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
Properties=species:S:1:pos:R:3 CC1COCC1C#C=T 15581=T Molecule=T -1766.46739319=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15582=T Molecule=T pbc="F F F" -1684.49896880=T CC1COCC1C#N=T
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
Properties=species:S:1:pos:R:3 15583=T -1769.07846009=T Molecule=T CC1OCCC1C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OCCC1C#N=T Molecule=T pbc="F F F" 15584=T -1687.43696813=T
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
Properties=species:S:1:pos:R:3 -1581.19773250=T Molecule=T pbc="F F F" CC1OCOC1C#C=T 15585=T
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
Properties=species:S:1:pos:R:3 15586=T CC1OCOC1C#N=T Molecule=T -1498.00503714=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1742.65089880=T CN1CCCC1C#N=T 15587=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1626.86159656=T 15588=T Molecule=T NC1CCNC1C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1562.30153986=T 15589=T Molecule=T pbc="F F F" NC1CCOC1C#N=T
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
Properties=species:S:1:pos:R:3 15590=T Molecule=T pbc="F F F" NC1COCC1C#N=T -1562.04112343=T
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
Properties=species:S:1:pos:R:3 15591=T OC1CCCC1C#C=T -1771.82946160=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1689.82652419=T 15592=T Molecule=T pbc="F F F" OC1CCCC1C#N=T
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
Properties=species:S:1:pos:R:3 OC1CCNC1C#N=T 15593=T Molecule=T -1562.47222244=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15594=T OC1CCOC1C#C=T -1580.74467066=T
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
Properties=species:S:1:pos:R:3 15595=T OC1CCOC1C#N=T Molecule=T -1497.95420887=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1579.78709121=T Molecule=T pbc="F F F" OC1COCC1C#C=T 15596=T
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
Properties=species:S:1:pos:R:3 OC1COCC1C#N=T Molecule=T pbc="F F F" 15597=T -1497.45157379=T
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
Properties=species:S:1:pos:R:3 15598=T CC1CCCC1C=O Molecule=T -1931.36244893=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15599=T -1828.38124246=T CC1CCCN1C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15600=T -1741.59856542=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15601=T -1740.63533839=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 15602=T Molecule=T -1744.23849776=T 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
Properties=species:S:1:pos:R:3 -1555.62797666=T 15603=T Molecule=T CC1OCOC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1745.96791385=T pbc="F F F" Molecule=T 15604=T 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
Properties=species:S:1:pos:R:3 -1557.13337187=T 15605=T OC1CCOC1C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1COCC1C=O Molecule=T pbc="F F F" -1554.03535763=T 15606=T
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
Properties=species:S:1:pos:R:3 -1446.84795519=T pbc="F F F" Molecule=T CN=C1NC=CC1=O 15607=T
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
Properties=species:S:1:pos:R:3 15608=T -1636.60430858=T Molecule=T CN=C1CN=CN1C pbc="F F F"
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
Properties=species:S:1:pos:R:3 15609=T -1638.95056648=T Molecule=T CN=C1NC=NC1C pbc="F F F"
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
Properties=species:S:1:pos:R:3 15610=T Molecule=T -1689.56736278=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15611=T Molecule=T -1574.14766362=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15612=T pbc="F F F" Molecule=T CN=C1OCCC1=O -1507.67621307=T
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
Properties=species:S:1:pos:R:3 15613=T Molecule=T CN=C1OCOC1=N pbc="F F F" -1387.11658385=T
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
Properties=species:S:1:pos:R:3 -1335.49702742=T pbc="F F F" Molecule=T CN=C1OCOC1=O 15614=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1814.64066761=T CN=C1OCCC1C 15615=T
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
Properties=species:S:1:pos:R:3 15616=T pbc="F F F" Molecule=T CN=C1OCCC1O -1629.73935499=T
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
Properties=species:S:1:pos:R:3 -1627.64347336=T Molecule=T 15617=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1922.81200490=T 15618=T CC1=CCOCCC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CCOCOC1 15619=T Molecule=T pbc="F F F" -1731.72156638=T
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
Properties=species:S:1:pos:R:3 CCC1=CCCCC1 Molecule=T -2113.43557638=T pbc="F F F" 15620=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1=CCCOC1 Molecule=T -1922.46436466=T 15621=T
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
Properties=species:S:1:pos:R:3 -1816.97437533=T CCC1=CCCC1=O Molecule=T 15622=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15623=T CCC1=CCNC1=O Molecule=T pbc="F F F" -1708.58278222=T
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
Properties=species:S:1:pos:R:3 CCC1=CCOC1=N 15624=T Molecule=T pbc="F F F" -1692.94712878=T
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
Properties=species:S:1:pos:R:3 -1642.38869086=T 15625=T Molecule=T CCC1=CCOC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 15626=T -1583.33440224=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15627=T -1627.33473870=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1518.69339682=T Molecule=T pbc="F F F" OCC1=CCNC1=O 15628=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1503.32568992=T Molecule=T OCC1=CCOC1=N 15629=T
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
Properties=species:S:1:pos:R:3 15630=T pbc="F F F" Molecule=T -1452.45851735=T 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
Properties=species:S:1:pos:R:3 15631=T Molecule=T pbc="F F F" CC1CCC=C1CO -1920.74938128=T
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
Properties=species:S:1:pos:R:3 -1732.27377471=T 15632=T Molecule=T CC1OCC=C1CO pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2110.40658817=T CCC1=CCCC1C 15633=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15634=T CCC1=CCCC1O Molecule=T pbc="F F F" -1924.17997554=T
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
Properties=species:S:1:pos:R:3 -1922.11044931=T Molecule=T 15635=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1735.33288337=T Molecule=T OCC1=CCCC1O 15636=T
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
Properties=species:S:1:pos:R:3 CCC1C=CCC1=O Molecule=T -1807.91376611=T pbc="F F F" 15637=T
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
Properties=species:S:1:pos:R:3 15638=T CCC1C=CNC1=O Molecule=T pbc="F F F" -1703.25836437=T
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
Properties=species:S:1:pos:R:3 15639=T Molecule=T pbc="F F F" -1642.40437860=T 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
Properties=species:S:1:pos:R:3 CCC1N=CNC1=O pbc="F F F" Molecule=T 15640=T -1592.95286738=T
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
Properties=species:S:1:pos:R:3 15641=T Molecule=T CCC1N=COC1=O pbc="F F F" -1525.94175870=T
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
Properties=species:S:1:pos:R:3 -1703.32299785=T Molecule=T CCN1C=CCC1=O pbc="F F F" 15642=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1642.23432353=T 15643=T 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
Properties=species:S:1:pos:R:3 15644=T -1591.52340081=T Molecule=T CCN1C=NCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 15645=T -1610.24765586=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 COC1C=CNC1=O 15646=T Molecule=T pbc="F F F" -1504.36923817=T
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
Properties=species:S:1:pos:R:3 OCC1C=CCC1=O 15647=T -1618.99639288=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1514.24811974=T OCC1C=CNC1=O Molecule=T 15648=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15649=T -1454.99491062=T Molecule=T OCC1N=CNC1=N pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1405.10414278=T pbc="F F F" Molecule=T OCC1N=CNC1=O 15650=T
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
Properties=species:S:1:pos:R:3 -1337.50066515=T Molecule=T OCC1N=COC1=O pbc="F F F" 15651=T
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
Properties=species:S:1:pos:R:3 15652=T -1916.99310959=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1OC=NC1CO -1627.99299613=T Molecule=T 15653=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1C=CCC1C 15654=T Molecule=T pbc="F F F" -2105.65696900=T
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
Properties=species:S:1:pos:R:3 -1920.96147948=T 15655=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15656=T CCC1N=COC1C Molecule=T pbc="F F F" -1815.02219337=T
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
Properties=species:S:1:pos:R:3 COC1C=CCC1C 15657=T -1914.55523531=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1C=CCC1O -1730.20424848=T Molecule=T pbc="F F F" 15658=T
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
Properties=species:S:1:pos:R:3 OCC1C=CCC1O Molecule=T pbc="F F F" -1732.60007964=T 15659=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15660=T Molecule=T -1812.38288854=T 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
Properties=species:S:1:pos:R:3 15661=T Molecule=T -1703.60976968=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15662=T COC1CC=CC1=O Molecule=T pbc="F F F" -1617.27889946=T
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
Properties=species:S:1:pos:R:3 15663=T OCC1CC=CC1=O Molecule=T -1627.38368444=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1916.93663374=T CC1C=CCC1CO Molecule=T pbc="F F F" 15664=T
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
Properties=species:S:1:pos:R:3 -1626.81955343=T Molecule=T pbc="F F F" 15665=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1CC=CC1C Molecule=T 15666=T -2105.82639656=T
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
Properties=species:S:1:pos:R:3 -1921.14596726=T 15667=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCC1OC=NC1C 15668=T Molecule=T pbc="F F F" -1815.10878968=T
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
Properties=species:S:1:pos:R:3 15669=T -1914.38643526=T Molecule=T COC1CC=CC1C pbc="F F F"
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
Properties=species:S:1:pos:R:3 15670=T COC1CC=CC1O Molecule=T -1729.93441941=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15671=T COC1OC=NC1C -1627.96977828=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC1CC=CC1O Molecule=T -1732.69357855=T 15672=T
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
Properties=species:S:1:pos:R:3 CC1=CCCC1CO -1922.24473634=T Molecule=T pbc="F F F" 15673=T
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
Properties=species:S:1:pos:R:3 15674=T -1735.81794819=T CC1=CCOC1CO pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 15675=T pbc="F F F" Molecule=T CCC1CCC=C1C -2110.90545820=T
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
Properties=species:S:1:pos:R:3 CCC1OCC=C1C 15676=T Molecule=T -1923.23369126=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1CCC=C1C 15677=T Molecule=T pbc="F F F" -1918.12011660=T
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
Properties=species:S:1:pos:R:3 15678=T Molecule=T pbc="F F F" COC1OCC=C1C -1735.96855047=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15679=T CCC1CCCC1=O -1941.47037145=T
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
Properties=species:S:1:pos:R:3 15680=T CCC1CCNC1=O Molecule=T pbc="F F F" -1835.77142147=T
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
Properties=species:S:1:pos:R:3 15681=T -1818.35113110=T Molecule=T CCC1CCOC1=N pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1CCOC1=O 15682=T Molecule=T pbc="F F F" -1768.98056861=T
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
Properties=species:S:1:pos:R:3 -1748.70887521=T 15683=T Molecule=T CCC1COCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1751.30299936=T Molecule=T 15684=T 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
Properties=species:S:1:pos:R:3 15685=T pbc="F F F" Molecule=T -1631.60494064=T 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
Properties=species:S:1:pos:R:3 -1580.44032857=T Molecule=T pbc="F F F" CCC1OCOC1=O 15686=T
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
Properties=species:S:1:pos:R:3 -1835.14391200=T Molecule=T pbc="F F F" 15687=T 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
Properties=species:S:1:pos:R:3 15688=T CCN1CCNC1=O -1720.35925242=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15689=T CCN1CCOC1=O Molecule=T pbc="F F F" -1654.50840875=T
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
Properties=species:S:1:pos:R:3 CNC1CCOC1=O 15690=T Molecule=T pbc="F F F" -1639.50214730=T
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
Properties=species:S:1:pos:R:3 -1746.62428876=T COC1CCCC1=O 15691=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15692=T -1641.14120204=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15693=T Molecule=T pbc="F F F" COC1CCOC1=N -1625.19493141=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1573.54776456=T COC1CCOC1=O 15694=T
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
Properties=species:S:1:pos:R:3 COC1CNCC1=O -1618.27161944=T Molecule=T pbc="F F F" 15695=T
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
Properties=species:S:1:pos:R:3 15696=T pbc="F F F" Molecule=T COC1COCC1=O -1552.71194015=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15697=T COC1OCCC1=O -1560.74782642=T
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
Properties=species:S:1:pos:R:3 -1756.09340665=T 15698=T Molecule=T OCC1CCCC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1651.16629331=T Molecule=T 15699=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15700=T -1635.24826061=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15701=T pbc="F F F" Molecule=T OCC1CCOC1=O -1583.45049149=T
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
Properties=species:S:1:pos:R:3 15702=T -1562.26514431=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1628.21701701=T 15703=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1562.96858243=T 15704=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OCC1OCOC1=N Molecule=T -1442.92351097=T pbc="F F F" 15705=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC1OCOC1=O Molecule=T -1391.91514876=T 15706=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1CO=T -2049.10079558=T Molecule=T pbc="F F F" 15707=T
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
Properties=species:S:1:pos:R:3 15708=T CC1CCOC1CO=T Molecule=T pbc="F F F" -1864.01311264=T
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
Properties=species:S:1:pos:R:3 CC1COCC1CO=T 15709=T -1859.83640961=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1862.43743636=T CC1OCCC1CO=T Molecule=T pbc="F F F" 15710=T
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
Properties=species:S:1:pos:R:3 CC1OCOC1CO=T pbc="F F F" Molecule=T -1679.69287378=T 15711=T
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
Properties=species:S:1:pos:R:3 -2237.79289291=T Molecule=T 15712=T pbc="F F F" CCC1CCCC1C=T
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
Properties=species:S:1:pos:R:3 CCC1CCCC1O=T 15713=T Molecule=T pbc="F F F" -2053.42057076=T
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
Properties=species:S:1:pos:R:3 CCC1CCOC1C=T 15714=T Molecule=T -2051.29707872=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1COCC1C=T 15715=T Molecule=T -2047.84954170=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15716=T Molecule=T pbc="F F F" -1862.83904242=T CCC1COCC1O=T
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
Properties=species:S:1:pos:R:3 15717=T CCC1OCCC1C=T Molecule=T -2051.87187739=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC1OCCC1O=T -1865.88183583=T Molecule=T pbc="F F F" 15718=T
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
Properties=species:S:1:pos:R:3 CCC1OCOC1C=T pbc="F F F" Molecule=T -1867.37907343=T 15719=T
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
Properties=species:S:1:pos:R:3 COC1CCCC1C=T 15720=T Molecule=T pbc="F F F" -2048.07168005=T
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
Properties=species:S:1:pos:R:3 -1858.77842865=T 15721=T Molecule=T pbc="F F F" COC1CCCC1O=T
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
Properties=species:S:1:pos:R:3 15722=T COC1CCOC1C=T -1860.00960222=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15723=T -1857.57361046=T pbc="F F F" COC1COCC1C=T Molecule=T
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
Properties=species:S:1:pos:R:3 COC1COCC1O=T pbc="F F F" Molecule=T -1671.46308709=T 15724=T
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
Properties=species:S:1:pos:R:3 -1867.24290387=T COC1OCCC1C=T Molecule=T pbc="F F F" 15725=T
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
Properties=species:S:1:pos:R:3 -1681.57853973=T COC1OCCC1O=T 15726=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCC1CCCC1O=T -1864.76424147=T Molecule=T 15727=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1674.07603652=T OCC1COCC1O=T 15728=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1OCCC1O=T -1678.25838713=T 15729=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15730=T Molecule=T pbc="F F F" O=CCC#CC1CC1 -1638.18186738=T
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
Properties=species:S:1:pos:R:3 15731=T -1512.85755876=T Molecule=T pbc="F F F" O=CCC#CC1CN1
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
Properties=species:S:1:pos:R:3 -1444.47032181=T 15732=T Molecule=T pbc="F F F" O=CCC#CC1CO1
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
Properties=species:S:1:pos:R:3 -1517.14721349=T 15733=T Molecule=T pbc="F F F" O=CCC#CN1CC1
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1555.44788144=T Molecule=T 15734=T O=CCC#NC1CC1
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
Properties=species:S:1:pos:R:3 -1429.52743882=T 15735=T Molecule=T pbc="F F F" O=CCC#NC1CN1
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1361.18726508=T O=CCC#NC1CO1 15736=T
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
Properties=species:S:1:pos:R:3 O=CCC#NN1CC1 pbc="F F F" Molecule=T -1434.53057182=T 15737=T
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
Properties=species:S:1:pos:R:3 15738=T -1569.84483119=T Molecule=T pbc="F F F" N=CNC=OC1CC1
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
Properties=species:S:1:pos:R:3 15739=T -1436.61390326=T Molecule=T pbc="F F F" N=CNC=OC1CN1
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
Properties=species:S:1:pos:R:3 15740=T Molecule=T -1382.00049915=T pbc="F F F" N=CNC=OC1CO1
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
Properties=species:S:1:pos:R:3 N=CNC=ON1CC1 Molecule=T -1444.81168696=T pbc="F F F" 15741=T
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
Properties=species:S:1:pos:R:3 -1501.01645508=T Molecule=T pbc="F F F" 15742=T N=COC=OC1CC1
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 
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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
Properties=species:S:1:pos:R:3 N=COC=OC1CN1 Molecule=T pbc="F F F" -1376.73255716=T 15743=T
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 
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H       0.72444152      -1.37676057       2.13649296 
H       0.43737730      -2.32182071       0.03673502 
13
Properties=species:S:1:pos:R:3 15744=T Molecule=T -1311.58954416=T pbc="F F F" N=COC=OC1CO1
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 
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H       3.05129766      -1.21112874      -0.81550266 
H       2.28654568       0.37816701      -1.36428742 
16
Properties=species:S:1:pos:R:3 15745=T -1576.24103520=T Molecule=T pbc="F F F" N=CNC=OC1CC1
N       1.05040353      -0.00208955       0.10064221 
C      -0.11198625       0.50324335       0.01288440 
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C      -2.53075329       0.18945003       0.15912492 
O      -2.78345034       1.34826127      -0.11348742 
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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
Properties=species:S:1:pos:R:3 -1451.00144036=T 15746=T Molecule=T pbc="F F F" N=CNC=OC1CN1
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C      -0.11094481       0.55456094      -0.03879855 
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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 
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H      -4.88340575      -1.72065700       2.03526432 
H      -4.48179222       0.07652899       1.98939808 
H      -4.87740418       0.08349101      -0.27953892 
14
Properties=species:S:1:pos:R:3 -1381.88315488=T Molecule=T 15747=T pbc="F F F" N=CNC=OC1CO1
N       1.10762538       0.21644839      -0.30428956 
C      -0.07801951       0.57398723      -0.02649825 
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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
Properties=species:S:1:pos:R:3 -1452.46479244=T 15748=T Molecule=T pbc="F F F" N=CNC=ON1CC1
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
Properties=species:S:1:pos:R:3 N=COC=OC1CC1 Molecule=T -1506.24800152=T pbc="F F F" 15749=T
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
Properties=species:S:1:pos:R:3 15750=T Molecule=T -1380.02509934=T pbc="F F F" N=COC=OC1CN1
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
Properties=species:S:1:pos:R:3 -1311.41321400=T 15751=T Molecule=T pbc="F F F" N=COC=OC1CO1
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
Properties=species:S:1:pos:R:3 15752=T -1381.37236217=T Molecule=T pbc="F F F" N=COC=ON1CC1
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
Properties=species:S:1:pos:R:3 15753=T pbc="F F F" Molecule=T -1614.10746660=T O=CCC=OC1CC1
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CCC=OC1CN1 -1488.75178251=T 15754=T
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
Properties=species:S:1:pos:R:3 O=CCC=OC1CO1 pbc="F F F" Molecule=T -1422.10149177=T 15755=T
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
Properties=species:S:1:pos:R:3 -1493.39849013=T pbc="F F F" Molecule=T 15756=T O=CCC=ON1CC1
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
Properties=species:S:1:pos:R:3 -1515.71649190=T 15757=T Molecule=T pbc="F F F" O=CNC=OC1CC1
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
Properties=species:S:1:pos:R:3 -1390.47815208=T 15758=T Molecule=T pbc="F F F" O=CNC=OC1CN1
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
Properties=species:S:1:pos:R:3 15759=T Molecule=T pbc="F F F" O=CNC=OC1CO1 -1321.07685982=T
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
Properties=species:S:1:pos:R:3 O=CNC=ON1CC1 pbc="F F F" Molecule=T -1392.79617205=T 15760=T
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
Properties=species:S:1:pos:R:3 -1645.44528949=T Molecule=T CC#CC=OC1CC1=T pbc="F F F" 15761=T
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
Properties=species:S:1:pos:R:3 15762=T Molecule=T CC#CC=OC1CN1=T pbc="F F F" -1520.49685903=T
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
Properties=species:S:1:pos:R:3 -1452.74466167=T pbc="F F F" Molecule=T 15763=T CC#CC=OC1CO1=T
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
Properties=species:S:1:pos:R:3 -1523.47815652=T 15764=T CC#CC=ON1CC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15765=T Molecule=T -1943.90824574=T CC#CCCC1CC1=T
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 
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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 
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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
Properties=species:S:1:pos:R:3 15766=T CC#CCCC1CO1=T Molecule=T pbc="F F F" -1756.56654879=T
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 
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H       0.45790764      -2.62341330      -2.25527617 
H       2.94658727      -3.05311724      -2.15849514 
H       2.87751710      -3.05750292      -0.32028317 
19
Properties=species:S:1:pos:R:3 15767=T -1815.57251918=T Molecule=T pbc="F F F" CC#CCCN1CC1=T
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 
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C       1.26119407      -3.31623463      -1.76128395 
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H       2.40297240      -4.64348730      -0.34912142 
18
Properties=species:S:1:pos:R:3 -1755.97919992=T CC#CCOC1CC1=T Molecule=T pbc="F F F" 15768=T
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17
Properties=species:S:1:pos:R:3 -1632.02160692=T Molecule=T CC#CCOC1CN1=T pbc="F F F" 15769=T
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H      -0.79693379      -3.32066989      -2.28640288 
16
Properties=species:S:1:pos:R:3 -1569.34219610=T pbc="F F F" Molecule=T 15770=T CC#CCOC1CO1=T
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C      -0.02176126      -0.01114136      -0.03656574 
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C       0.56647098      -4.58452498      -1.63658439 
O       0.02223931      -3.43491111      -2.30886784 
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H      -0.16723936      -5.20817094      -1.13310808 
20
Properties=species:S:1:pos:R:3 15771=T -1938.30772373=T Molecule=T pbc="F F F" CCCC#CC1CC1=T
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C       0.03384847      -0.08210069      -0.03078195 
C       0.77705461      -0.40521668      -1.35307882 
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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 
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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
Properties=species:S:1:pos:R:3 -1750.54120286=T CCCC#CC1CO1=T Molecule=T pbc="F F F" 15772=T
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 
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H       4.34240499       0.29517994       1.09664771 
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H      -3.32214236      -0.42704530      -1.31111847 
H      -1.74156355      -0.31335445      -2.24507229 
19
Properties=species:S:1:pos:R:3 CCCC#CN1CC1=T Molecule=T pbc="F F F" 15773=T -1806.24710096=T
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 
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H      -2.76281379      -0.63994886      -1.82303845 
19
Properties=species:S:1:pos:R:3 15774=T -1857.01700957=T Molecule=T pbc="F F F" CCCC#NC1CC1=T
C       0.16955967       1.43760805       0.12131598 
C      -0.04479353      -0.07497267      -0.01006750 
C      -1.55129467      -0.44149416      -0.00925611 
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C       0.60975841      -0.62904807      -1.26161016 
C       2.07339985      -0.98593266      -1.25902387 
C       1.03122754      -2.07565807      -1.33568537 
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H       0.88477574      -2.69308644      -0.45472229 
H       0.90569483      -2.60560579      -2.27320297 
18
Properties=species:S:1:pos:R:3 15775=T pbc="F F F" Molecule=T CCCC#NC1CN1=T -1731.51197822=T
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 
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C       0.71174291      -0.30612769       1.31976539 
C      -0.01450628      -0.37471785       2.60951450 
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H      -1.06046626      -0.07771602       2.61840284 
H      -0.46155257      -1.98886551       1.42588946 
17
Properties=species:S:1:pos:R:3 pbc="F F F" 15776=T Molecule=T CCCC#NC1CO1=T -1668.87272800=T
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C       0.01573331       0.24027307       0.07545253 
C       0.58570928      -0.54756853      -1.13120744 
C      -0.09841436      -0.24036473      -2.38430483 
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C       0.71266446      -0.23442391       1.33325429 
C      -0.01496423      -0.50691937       2.57804019 
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H      -0.34662784       2.09594125      -1.00439241 
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H       0.49329703      -0.41475857       3.53641630 
H      -1.09454578      -0.36575490       2.60834723 
18
Properties=species:S:1:pos:R:3 CCCC#NN1CC1=T 15777=T Molecule=T -1725.20613556=T pbc="F F F"
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C       0.06022367       0.04957384      -0.07207919 
C       0.66679648      -0.58909445       1.19875548 
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C      -2.19408405       0.04239289      -1.23301590 
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H      -2.74791661      -0.70085195      -1.80016312 
18
Properties=species:S:1:pos:R:3 pbc="F F F" -1720.27014608=T Molecule=T 15778=T CNCC#NC1CC1=T
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C       0.56276776      -0.32793058       1.18184562 
C       2.01444365      -0.13402149       1.29219768 
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C      -2.52730229      -0.00494950       0.29379000 
C      -2.31034308       0.07301247      -1.20268980 
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H      -2.14126741       1.05565265      -1.62526581 
H      -2.87576271      -0.58837963      -1.84951938 
17
Properties=species:S:1:pos:R:3 15779=T Molecule=T pbc="F F F" -1607.94657864=T NCCC#NC1CN1=T
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C       0.01879315       0.22765450      -0.08108284 
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C      -1.94636781      -0.19936646       1.42155765 
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C       0.70399750      -0.30724640      -1.32854863 
C       2.18334227      -0.32019724      -1.42105253 
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18
Properties=species:S:1:pos:R:3 15780=T OCCC#CC1CC1=T Molecule=T pbc="F F F" -1751.04823052=T
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17
Properties=species:S:1:pos:R:3 15781=T pbc="F F F" Molecule=T OCCC#CC1CN1=T -1629.23232733=T
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16
Properties=species:S:1:pos:R:3 15782=T Molecule=T pbc="F F F" OCCC#CC1CO1=T -1562.00535539=T
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17
Properties=species:S:1:pos:R:3 -1669.14318458=T 15783=T Molecule=T OCCC#NC1CC1=T pbc="F F F"
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C       0.74567823      -0.39996296      -1.20979319 
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C       0.23839803       0.01943625       2.64172964 
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16
Properties=species:S:1:pos:R:3 15784=T OCCC#NC1CN1=T Molecule=T -1544.25562255=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 OCCC#NC1CO1=T -1480.06140387=T Molecule=T 15785=T pbc="F F F"
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C       0.04110028       0.59864640       0.07116364 
C      -0.07328808      -0.64771852      -0.83546980 
C      -0.26140401      -0.29493369      -2.23908585 
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C       0.36217233       0.25028153       1.51282327 
C       0.14725791      -1.05286969       2.15145021 
O       1.44933454      -0.66676343       1.70124616 
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H       0.02344870      -1.09669343       3.23205663 
H      -0.31089714      -1.87346105       1.60407843 
20
Properties=species:S:1:pos:R:3 CCCC=OC1CC1=T Molecule=T pbc="F F F" 15786=T -1912.76495079=T
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 
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H      -0.63777541       1.98524446       0.56040984 
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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
Properties=species:S:1:pos:R:3 CCCC=OC1CO1=T -1724.97207453=T Molecule=T pbc="F F F" 15787=T
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
Properties=species:S:1:pos:R:3 15788=T CCCC=ON1CC1=T Molecule=T -1782.09112395=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15789=T Molecule=T CCNC=OC1CC1=T pbc="F F F" -1809.91050124=T
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
Properties=species:S:1:pos:R:3 -1685.93659299=T Molecule=T pbc="F F F" CCNC=OC1CN1=T 15790=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCNC=OC1CO1=T 15791=T -1622.62590764=T
C      -0.01494636       1.62465164      -0.18606846 
C      -0.00044138       0.09965207      -0.00128874 
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C      -1.99519186      -0.68731749       1.23298653 
O      -1.53481842      -0.49756666       2.33974214 
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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
Properties=species:S:1:pos:R:3 CCOC=NC1CN1=T -1665.98743946=T Molecule=T 15792=T pbc="F F F"
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C      -0.00636390       0.02457697      -0.02192299 
O       0.63081571      -0.55519812      -1.17018079 
C      -0.10389825      -0.70946750      -2.28892603 
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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
Properties=species:S:1:pos:R:3 15793=T CCOC=NC1CO1=T Molecule=T pbc="F F F" -1600.87893949=T
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 
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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
Properties=species:S:1:pos:R:3 CCOC=OC1CC1=T 15794=T Molecule=T pbc="F F F" -1741.52326429=T
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 
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H       0.79990748      -2.56474341      -0.15889006 
H       0.69867479      -2.66353398      -1.97285394 
17
Properties=species:S:1:pos:R:3 15795=T CCOC=OC1CN1=T Molecule=T pbc="F F F" -1616.11675192=T
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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 
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H      -0.58045217      -2.54358675       0.71633291 
H      -1.45253640      -0.79903113       1.95162246 
16
Properties=species:S:1:pos:R:3 CCOC=OC1CO1=T 15796=T Molecule=T pbc="F F F" -1551.29063121=T
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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 
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H       1.52086421      -2.37411300       0.03324381 
19
Properties=species:S:1:pos:R:3 15797=T -1778.55950066=T Molecule=T pbc="F F F" CNCC=OC1CC1=T
C       0.13902471       1.51728176      -0.42857654 
N       0.03955949       0.10839519      -0.08119423 
C       0.56587756      -0.16721221       1.24473779 
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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 
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H      -0.07005094       1.66339334      -1.49021178 
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H      -2.78263055      -0.72404063      -1.88728680 
18
Properties=species:S:1:pos:R:3 -1726.71466833=T Molecule=T pbc="F F F" OCCC=OC1CC1=T 15798=T
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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 
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H      -0.51593890       0.78815852       2.66199827 
H       0.18515198      -0.68325418       3.49382830 
17
Properties=species:S:1:pos:R:3 OCCC=OC1CN1=T Molecule=T pbc="F F F" 15799=T -1602.31593617=T
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 
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H       1.29669134      -1.24366120      -1.39153510 
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H       1.83906706      -0.36048320       2.84093694 
H       0.90787375       1.01099225       2.07214818 
H      -1.04463852      -0.17989811       2.33872750 
16
Properties=species:S:1:pos:R:3 -1537.64543780=T OCCC=OC1CO1=T Molecule=T pbc="F F F" 15800=T
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C       0.10197401       0.25521195       0.07047533 
C       0.62830865      -0.45685826      -1.18359186 
C      -0.08698758       0.01896956      -2.42952333 
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C       0.80378342      -0.23949846       1.32031858 
C       0.08261815      -0.45168435       2.57758075 
O       0.45778485      -1.55662977       1.74626951 
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H       1.70507047      -0.29446365      -1.31131871 
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H      -1.19775613      -0.05615524      -2.37558045 
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H       0.61343449      -0.38163642       3.52522558 
H      -0.98504049      -0.24258175       2.62286426 
20
Properties=species:S:1:pos:R:3 CCCC=OC1CC1=T -1924.02937327=T Molecule=T pbc="F F F" 15801=T
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C       0.00705864       0.04535611       0.01277395 
C       0.69332633      -0.56786493      -1.20660271 
C       0.74424356      -2.08824251      -1.19465489 
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C       1.40662452      -2.73590567      -2.36595951 
C       2.16533541      -4.03085189      -2.11140626 
C       0.85830637      -4.08037512      -2.82317419 
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19
Properties=species:S:1:pos:R:3 -1799.09349301=T CCCC=OC1CN1=T Molecule=T 15802=T pbc="F F F"
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18
Properties=species:S:1:pos:R:3 -1731.40216406=T 15803=T CCCC=OC1CO1=T pbc="F F F" Molecule=T
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19
Properties=species:S:1:pos:R:3 -1802.57554305=T CCCC=ON1CC1=T 15804=T Molecule=T pbc="F F F"
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C      -0.09872306      -0.01748765      -0.10594831 
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19
Properties=species:S:1:pos:R:3 CCNC=OC1CC1=T 15805=T Molecule=T pbc="F F F" -1817.00324076=T
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C      -0.33354219       0.04102723      -0.24466416 
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C       0.99868339      -1.75660194      -1.30793741 
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C       1.59277437      -2.23117333      -2.59766864 
C       2.93129844      -2.94092069      -2.51419808 
C       1.69489799      -3.73171343      -2.79413334 
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H       1.30059318      -4.33712093      -1.98669465 
H       1.53196255      -4.11567319      -3.79461524 
18
Properties=species:S:1:pos:R:3 15806=T -1692.57062310=T Molecule=T pbc="F F F" CCNC=OC1CN1=T
C      -0.25408669       1.35871225       0.14166570 
C       0.39670432       0.02447085      -0.22954769 
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H      -0.31474242      -2.44462738       3.91582833 
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17
Properties=species:S:1:pos:R:3 15807=T Molecule=T -1626.91430736=T pbc="F F F" CCNC=OC1CO1=T
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H       2.38980379      -0.55101066      -3.29792830 
18
Properties=species:S:1:pos:R:3 CCNC=ON1CC1=T Molecule=T -1692.95967897=T pbc="F F F" 15808=T
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C      -0.29485902      -0.25070143      -0.06742107 
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C       1.10020870      -3.02220307      -3.37172579 
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19
Properties=species:S:1:pos:R:3 CCOC=NC1CC1=T Molecule=T pbc="F F F" 15809=T -1799.00062161=T
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C       0.00571140      -0.00007042      -0.00418965 
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H       1.08727844      -3.61959340      -4.20133123 
18
Properties=species:S:1:pos:R:3 15810=T CCOC=NC1CN1=T -1675.11142714=T Molecule=T pbc="F F F"
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C       0.03621864      -0.04187019      -0.06944132 
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C       1.19372078      -2.53522336      -2.52754056 
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H       1.86206606      -0.71449167      -3.13530291 
17
Properties=species:S:1:pos:R:3 15811=T -1610.17988484=T Molecule=T pbc="F F F" CCOC=NC1CO1=T
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C      -0.03216443      -0.00900968       0.05278197 
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C       1.18983157      -3.40244294       3.12005069 
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H       0.19540059      -3.79548157       2.91776187 
18
Properties=species:S:1:pos:R:3 CCOC=OC1CC1=T 15812=T Molecule=T pbc="F F F" -1752.54609562=T
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C       0.01368404      -0.00721843      -0.01983451 
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C       1.38729747      -3.62448835      -2.95879189 
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17
Properties=species:S:1:pos:R:3 -1627.14523084=T 15813=T Molecule=T pbc="F F F" CCOC=OC1CN1=T
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C      -2.98677884      -2.12293869      -0.24375794 
C      -3.50390455      -2.94938483      -1.37843625 
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H      -2.39553673      -4.04784353      -0.08390486 
16
Properties=species:S:1:pos:R:3 CCOC=OC1CO1=T 15814=T Molecule=T pbc="F F F" -1558.63813958=T
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C       0.14709196      -0.04403585       0.05245037 
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17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15815=T CCOC=ON1CC1=T -1627.10758027=T
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C       0.19391055      -0.03961924      -0.05800036 
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C       2.11446818      -1.86633527      -3.46841954 
C       1.89491963      -3.28937993      -3.05123983 
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H       1.58959098      -4.03002424      -3.78425999 
18
Properties=species:S:1:pos:R:3 -1725.99868002=T COCC=OC1CC1=T Molecule=T pbc="F F F" 15816=T
C       0.00186868       1.39319330      -0.06352285 
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C       0.60474125      -2.13576023      -0.93399934 
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C       1.95746702      -4.17158496      -1.73407103 
C       0.64481987      -4.22298986      -2.43612838 
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H       0.61988701      -4.48110888      -3.48846472 
17
Properties=species:S:1:pos:R:3 -1600.78042050=T COCC=OC1CN1=T Molecule=T pbc="F F F" 15817=T
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O      -0.12900444       0.04771652       0.06788375 
C       0.70359622      -0.53123391       1.02099724 
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C       0.34042588      -3.55904867       3.22350449 
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16
Properties=species:S:1:pos:R:3 15818=T COCC=OC1CO1=T Molecule=T -1533.90297133=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1605.11902097=T 15819=T Molecule=T COCC=ON1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15820=T pbc="F F F" Molecule=T -1734.71164900=T OCCC=OC1CC1=T
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
Properties=species:S:1:pos:R:3 15821=T -1609.63771665=T Molecule=T pbc="F F F" OCCC=OC1CN1=T
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
Properties=species:S:1:pos:R:3 OCCC=OC1CO1=T 15822=T Molecule=T pbc="F F F" -1541.89304940=T
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
Properties=species:S:1:pos:R:3 15823=T -1613.27601656=T Molecule=T OCCC=ON1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2030.63821198=T CCCCOC1CC1=T Molecule=T 15824=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15825=T pbc="F F F" Molecule=T CCCCOC1CO1=T -1842.95954244=T
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
Properties=species:S:1:pos:R:3 CCCCON1CC1=T -1900.96463523=T Molecule=T pbc="F F F" 15826=T
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
Properties=species:S:1:pos:R:3 CCCCCC1CC1=T -2220.09336083=T Molecule=T pbc="F F F" 15827=T
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
Properties=species:S:1:pos:R:3 CCCCCC1CO1=T 15828=T Molecule=T pbc="F F F" -2031.43263897=T
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
Properties=species:S:1:pos:R:3 15829=T Molecule=T -2092.46107238=T pbc="F F F" CCCCCN1CC1=T
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
Properties=species:S:1:pos:R:3 CCCCOC1CC1=T -2034.78228451=T 15830=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1909.90037007=T 15831=T Molecule=T pbc="F F F" CCCCOC1CN1=T
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
Properties=species:S:1:pos:R:3 15832=T -1849.19196649=T Molecule=T CCCCOC1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCOCCC1CC1=T 15833=T Molecule=T pbc="F F F" -2031.82985246=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1908.04607959=T 15834=T CCOCCC1CN1=T
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
Properties=species:S:1:pos:R:3 CCOCCC1CO1=T -1842.96330750=T Molecule=T pbc="F F F" 15835=T
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
Properties=species:S:1:pos:R:3 COCCCC1CC1=T 15836=T Molecule=T -2027.50882226=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1838.91210637=T Molecule=T 15837=T pbc="F F F" COCCCC1CO1=T
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
Properties=species:S:1:pos:R:3 COCCCN1CC1=T 15838=T Molecule=T -1899.71777391=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCOC1CC1=T -1839.80881740=T 15839=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1719.22785285=T 15840=T Molecule=T COCCOC1CN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COCCOC1CO1=T 15841=T -1655.22314203=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15842=T -1845.48338553=T Molecule=T pbc="F F F" OCCCOC1CC1=T
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
Properties=species:S:1:pos:R:3 15843=T -1720.50734466=T OCCCOC1CN1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCCCOC1CO1=T Molecule=T pbc="F F F" -1659.74811281=T 15844=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CC=OC1C#C=T Molecule=T -1641.32129725=T 15845=T
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
Properties=species:S:1:pos:R:3 -1558.18507774=T Molecule=T 15846=T pbc="F F F" CC1CC=OC1C#N=T
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
Properties=species:S:1:pos:R:3 CC1NC=OC1C#C=T -1536.81524278=T 15847=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1522.41515548=T 15848=T Molecule=T pbc="F F F" CC1OC=NC1C#C=T
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
Properties=species:S:1:pos:R:3 CC1OC=NC1C#N=T 15849=T Molecule=T pbc="F F F" -1438.57800789=T
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
Properties=species:S:1:pos:R:3 -1473.59240875=T 15850=T Molecule=T pbc="F F F" CC1OC=OC1C#C=T
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
Properties=species:S:1:pos:R:3 -1388.92820369=T CC1OC=OC1C#N=T Molecule=T 15851=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC=OC1C#C=T Molecule=T pbc="F F F" 15852=T -1509.89696908=T
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
Properties=species:S:1:pos:R:3 -1425.78559986=T CN1CC=OC1C#N=T Molecule=T pbc="F F F" 15853=T
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
Properties=species:S:1:pos:R:3 15854=T -1452.06004884=T Molecule=T pbc="F F F" OC1CC=OC1C#C=T
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
Properties=species:S:1:pos:R:3 15855=T -1368.75377426=T OC1CC=OC1C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=NN1C=O 15856=T Molecule=T pbc="F F F" -1575.25647285=T
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
Properties=species:S:1:pos:R:3 15857=T Molecule=T -1574.46581092=T pbc="F F F" CC1CC=ON1C=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
Properties=species:S:1:pos:R:3 15858=T Molecule=T -1521.67406680=T pbc="F F F" CC1CC=ON1C=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
Properties=species:S:1:pos:R:3 CC1NC=OC1C=O Molecule=T 15859=T pbc="F F F" -1511.11935753=T
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
Properties=species:S:1:pos:R:3 -1497.44090612=T Molecule=T 15860=T pbc="F F F" CC1OC=NC1C=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
Properties=species:S:1:pos:R:3 -1447.97747223=T 15861=T CC1OC=OC1C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1943.02847746=T Molecule=T pbc="F F F" CC1CCCC1C#C=T 15862=T
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
Properties=species:S:1:pos:R:3 -1861.80490681=T CC1CCCC1C#N=T Molecule=T pbc="F F F" 15863=T
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
Properties=species:S:1:pos:R:3 15864=T CC1CCOC1C#C=T Molecule=T -1758.56140139=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15865=T -1676.33758064=T Molecule=T pbc="F F F" CC1CCOC1C#N=T
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
Properties=species:S:1:pos:R:3 -1731.90354413=T CC1CNCC1C#N=T 15866=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1758.12026223=T 15867=T Molecule=T CC1OCCC1C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1675.78160725=T Molecule=T 15868=T pbc="F F F" CC1OCCC1C#N=T
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
Properties=species:S:1:pos:R:3 15869=T Molecule=T -1608.43980108=T pbc="F F F" CN1CCNC1C#N=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN1CCOC1C#C=T 15870=T -1627.61147038=T
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 
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H       0.17901337      -2.67179417      -0.21743808 
H       0.68826266      -0.00303574       2.13272981 
H       4.10785615      -1.82042766       0.42471691 
16
Properties=species:S:1:pos:R:3 CN1CCOC1C#N=T -1544.54427691=T Molecule=T pbc="F F F" 15871=T
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
Properties=species:S:1:pos:R:3 15872=T Molecule=T pbc="F F F" OC1CCOC1C#C=T -1572.96982834=T
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
Properties=species:S:1:pos:R:3 OC1CCOC1C#N=T Molecule=T 15873=T pbc="F F F" -1489.79972332=T
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
Properties=species:S:1:pos:R:3 -1915.42935600=T 15874=T Molecule=T CC1CCCC1C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 15875=T Molecule=T pbc="F F F" CC1CCCN1C=O -1814.25412178=T
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
Properties=species:S:1:pos:R:3 15876=T -1729.22972628=T Molecule=T pbc="F F F" CC1CCOC1C=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
Properties=species:S:1:pos:R:3 15877=T -1789.12801513=T Molecule=T pbc="F F F" CC1CNCC1C=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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1OCCC1C=O 15878=T -1730.08753172=T
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
Properties=species:S:1:pos:R:3 -1601.79761335=T Molecule=T CN1CCOC1C=O pbc="F F F" 15879=T
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
Properties=species:S:1:pos:R:3 OC1CCOC1C=O -1542.21245172=T Molecule=T pbc="F F F" 15880=T
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
Properties=species:S:1:pos:R:3 CC1CC=OC1CO=T -1737.06480951=T Molecule=T pbc="F F F" 15881=T
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
Properties=species:S:1:pos:R:3 -1632.90451275=T CC1NC=OC1CO=T Molecule=T 15882=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15883=T Molecule=T -1620.17862072=T pbc="F F F" CC1OC=NC1CO=T
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
Properties=species:S:1:pos:R:3 CC1OC=OC1CO=T 15884=T -1569.89377693=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1924.65876527=T 15885=T Molecule=T pbc="F F F" CCC1CCCC1=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
Properties=species:S:1:pos:R:3 15886=T CCC1CCNC1=O Molecule=T pbc="F F F" -1820.49219341=T
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
Properties=species:S:1:pos:R:3 15887=T CCC1CCOC1=N Molecule=T pbc="F F F" -1807.32265219=T
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
Properties=species:S:1:pos:R:3 CCC1CCOC1=O Molecule=T pbc="F F F" -1758.40013145=T 15888=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1COCC1=O Molecule=T -1737.66596358=T 15889=T
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
Properties=species:S:1:pos:R:3 15890=T CCC1NCCC1=O Molecule=T pbc="F F F" -1792.79643549=T
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
Properties=species:S:1:pos:R:3 15891=T Molecule=T pbc="F F F" -1820.84924630=T CCN1CCCC1=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
Properties=species:S:1:pos:R:3 15892=T Molecule=T -1609.53166755=T pbc="F F F" CN1CC=OC1CO=T
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
Properties=species:S:1:pos:R:3 -1678.46609276=T 15893=T Molecule=T pbc="F F F" CNC1CCOC1=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
Properties=species:S:1:pos:R:3 15894=T -1629.20095186=T Molecule=T pbc="F F F" CNC1CCOC1=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
Properties=species:S:1:pos:R:3 COC1CCCC1=O -1730.55502628=T Molecule=T 15895=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1626.15941346=T Molecule=T pbc="F F F" 15896=T COC1CCNC1=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
Properties=species:S:1:pos:R:3 -1612.99614733=T Molecule=T pbc="F F F" COC1CCOC1=N 15897=T
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
Properties=species:S:1:pos:R:3 15898=T Molecule=T pbc="F F F" COC1CCOC1=O -1563.14491259=T
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
Properties=species:S:1:pos:R:3 15899=T -1543.17630626=T Molecule=T pbc="F F F" COC1COCC1=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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC1COCC1=O Molecule=T -1549.91575796=T 15900=T
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
Properties=species:S:1:pos:R:3 CC1CCCC1CO=T -2034.06943376=T Molecule=T pbc="F F F" 15901=T
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
Properties=species:S:1:pos:R:3 CC1CCOC1CO=T 15902=T Molecule=T pbc="F F F" -1851.38134702=T
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
Properties=species:S:1:pos:R:3 CC1OCCC1CO=T Molecule=T 15903=T pbc="F F F" -1850.13762326=T
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
Properties=species:S:1:pos:R:3 -2221.41301324=T 15904=T Molecule=T pbc="F F F" CCC1CCCC1C=T
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
Properties=species:S:1:pos:R:3 CCC1CCCC1O=T 15905=T Molecule=T pbc="F F F" -2037.20196103=T
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
Properties=species:S:1:pos:R:3 15906=T CCC1CCOC1C=T -2038.67472575=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15907=T Molecule=T -1852.69284181=T pbc="F F F" CCC1COCC1O=T
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
Properties=species:S:1:pos:R:3 CN1CCOC1CO=T pbc="F F F" Molecule=T -1722.71868803=T 15908=T
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
Properties=species:S:1:pos:R:3 COC1CCCC1C=T -2032.02375289=T Molecule=T pbc="F F F" 15909=T
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
Properties=species:S:1:pos:R:3 COC1CCCC1O=T Molecule=T 15910=T pbc="F F F" -1847.75936237=T
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
Properties=species:S:1:pos:R:3 15911=T COC1CCOC1C=T -1847.85788136=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1662.21987261=T COC1COCC1O=T Molecule=T pbc="F F F" 15912=T
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
Properties=species:S:1:pos:R:3 OCC1COCC1O=T -1664.90122057=T Molecule=T pbc="F F F" 15913=T
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
Properties=species:S:1:pos:R:3 C#CC12CCC1CC2=T 15914=T -1800.92456564=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15915=T C#CC12CCC1CO2=T Molecule=T pbc="F F F" -1612.07308090=T
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
Properties=species:S:1:pos:R:3 -1612.62340671=T C#CC12CCC1OC2=T 15916=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC12CNC1CN2=T -1548.77243571=T 15917=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1485.18815623=T Molecule=T 15918=T C#CC12CNC1CO2=T
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
Properties=species:S:1:pos:R:3 15919=T -1485.90979212=T C#CC12COC1CN2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC12COC1CO2=T 15920=T Molecule=T pbc="F F F" -1421.82789764=T
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
Properties=species:S:1:pos:R:3 -1719.25734580=T Molecule=T 15921=T pbc="F F F" N#CC12CCC1CC2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1592.85372089=T Molecule=T N#CC12CCC1CN2=T 15922=T
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
Properties=species:S:1:pos:R:3 N#CC12CCC1CO2=T Molecule=T -1528.40159582=T pbc="F F F" 15923=T
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
Properties=species:S:1:pos:R:3 15924=T N#CC12CCC1NC2=T Molecule=T pbc="F F F" -1593.29360503=T
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
Properties=species:S:1:pos:R:3 15925=T Molecule=T pbc="F F F" -1529.66037981=T N#CC12CCC1OC2=T
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
Properties=species:S:1:pos:R:3 N#CC12CCN1CC2=T 15926=T Molecule=T pbc="F F F" -1588.29047203=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15927=T Molecule=T N#CC12CNC1CN2=T -1466.07233528=T
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
Properties=species:S:1:pos:R:3 15928=T N#CC12CNC1CO2=T Molecule=T pbc="F F F" -1401.01905614=T
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
Properties=species:S:1:pos:R:3 N#CC12COC1CN2=T Molecule=T 15929=T pbc="F F F" -1402.31486319=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15930=T Molecule=T N#CC12COC1CO2=T -1336.71125824=T
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
Properties=species:S:1:pos:R:3 -1776.37388517=T 15931=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15932=T Molecule=T pbc="F F F" O=CC12CCC1CO2 -1587.98863997=T
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
Properties=species:S:1:pos:R:3 15933=T pbc="F F F" Molecule=T O=CC12CCC1OC2 -1587.02227539=T
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
Properties=species:S:1:pos:R:3 -1646.50452547=T Molecule=T pbc="F F F" O=CC12CCN1CC2 15934=T
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
Properties=species:S:1:pos:R:3 O=CC12CNC1CN2 pbc="F F F" Molecule=T -1526.03023753=T 15935=T
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
Properties=species:S:1:pos:R:3 -1461.34530645=T pbc="F F F" Molecule=T 15936=T 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
Properties=species:S:1:pos:R:3 15937=T Molecule=T pbc="F F F" O=CC12COC1CN2 -1462.14726355=T
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
Properties=species:S:1:pos:R:3 -1397.02746840=T 15938=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 15939=T Molecule=T -2082.28098626=T CCC12CCC1CC2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 15940=T Molecule=T CCC12CCC1CO2=T -1897.50203798=T
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
Properties=species:S:1:pos:R:3 CCC12CCC1OC2=T 15941=T Molecule=T -1894.77299930=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15942=T -1707.96029283=T Molecule=T pbc="F F F" CCC12COC1CO2=T
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
Properties=species:S:1:pos:R:3 15943=T COC12CCC1CC2=T Molecule=T pbc="F F F" -1891.20811800=T
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
Properties=species:S:1:pos:R:3 -1702.20916854=T pbc="F F F" Molecule=T COC12CCC1OC2=T 15944=T
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
Properties=species:S:1:pos:R:3 -1893.05174082=T OCC12CCC1CC2=T Molecule=T pbc="F F F" 15945=T
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
Properties=species:S:1:pos:R:3 15946=T Molecule=T pbc="F F F" OCC12CCC1CO2=T -1709.11679278=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15947=T -1705.32600807=T OCC12CCC1OC2=T
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
Properties=species:S:1:pos:R:3 OCC12CNC1CO2=T 15948=T Molecule=T pbc="F F F" -1582.13272161=T
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
Properties=species:S:1:pos:R:3 -1582.53056261=T 15949=T Molecule=T pbc="F F F" OCC12COC1CN2=T
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
Properties=species:S:1:pos:R:3 15950=T OCC12COC1CO2=T Molecule=T pbc="F F F" -1518.99962144=T
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
Properties=species:S:1:pos:R:3 15951=T -1799.59738311=T C#CC1CCC11CC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1676.46622009=T C#CC1CCC11CN1=T 15952=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1614.01522271=T 15953=T Molecule=T pbc="F F F" C#CC1CCC11CO1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 15954=T C#CC1COC11CC1=T -1609.77890629=T
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 
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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
Properties=species:S:1:pos:R:3 -1485.45359274=T 15955=T Molecule=T pbc="F F F" C#CC1NCC11CO1=T
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
Properties=species:S:1:pos:R:3 -1607.49979189=T Molecule=T pbc="F F F" C#CC1OCC11CC1=T 15956=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1483.42485462=T 15957=T C#CC1OCC11CN1=T
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
Properties=species:S:1:pos:R:3 -1420.39654854=T 15958=T C#CC1OCC11CO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15959=T N#CC1CCC11CC1=T Molecule=T pbc="F F F" -1717.87494244=T
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
Properties=species:S:1:pos:R:3 15960=T N#CC1CCC11CN1=T Molecule=T pbc="F F F" -1594.25557704=T
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
Properties=species:S:1:pos:R:3 15961=T Molecule=T pbc="F F F" -1531.65585992=T N#CC1CCC11CO1=T
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
Properties=species:S:1:pos:R:3 N#CC1CNC11CC1=T Molecule=T 15962=T pbc="F F F" -1590.47483249=T
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
Properties=species:S:1:pos:R:3 15963=T Molecule=T -1526.86043256=T pbc="F F F" N#CC1COC11CC1=T
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
Properties=species:S:1:pos:R:3 N#CC1NCC11CC1=T 15964=T Molecule=T -1589.40179130=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC1NCC11CN1=T Molecule=T -1465.31995142=T pbc="F F F" 15965=T
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
Properties=species:S:1:pos:R:3 N#CC1NCC11CO1=T -1402.38953682=T Molecule=T pbc="F F F" 15966=T
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
Properties=species:S:1:pos:R:3 -1523.92745330=T N#CC1OCC11CC1=T Molecule=T pbc="F F F" 15967=T
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
Properties=species:S:1:pos:R:3 15968=T -1399.31536793=T Molecule=T N#CC1OCC11CN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 15969=T N#CC1OCC11CO1=T Molecule=T pbc="F F F" -1335.99652496=T
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
Properties=species:S:1:pos:R:3 -1773.66178925=T Molecule=T pbc="F F F" O=CC1CCC11CC1 15970=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1650.67118834=T Molecule=T O=CC1CCC11CN1 15971=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1588.67199779=T Molecule=T 15972=T 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
Properties=species:S:1:pos:R:3 15973=T Molecule=T pbc="F F F" O=CC1COC11CC1 -1584.24680101=T
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
Properties=species:S:1:pos:R:3 -1524.83106694=T 15974=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1461.32397113=T 15975=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 15976=T Molecule=T pbc="F F F" O=CC1OCC11CC1 -1583.53332274=T
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 
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H       1.44760111       4.58462471       0.14038250 
H       2.22714160       4.90820350      -1.47786393 
15
Properties=species:S:1:pos:R:3 15977=T Molecule=T pbc="F F F" O=CC1OCC11CN1 -1459.72444949=T
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H      -0.58967682       3.59390364      -0.95117605 
H       1.37804488       4.40750905       0.07134405 
14
Properties=species:S:1:pos:R:3 -1394.27395685=T Molecule=T pbc="F F F" O=CC1OCC11CO1 15978=T
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C      -0.03593290       1.26701559       0.12411844 
C       1.32282880       1.88848225      -0.11466749 
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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 
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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
Properties=species:S:1:pos:R:3 -1666.39469311=T pbc="F F F" Molecule=T O=CN1CCC11CC1 15979=T
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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 
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H       0.40542702       4.11086968       1.75377986 
H       1.88996333       5.08567009       1.33540721 
16
Properties=species:S:1:pos:R:3 -1530.10151897=T pbc="F F F" Molecule=T CN=C1NCC11CO1 15980=T
C      -0.00425815       1.36652744      -0.10488993 
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C      -1.11272566      -0.67665097       0.02124927 
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C      -2.94176567      -1.67029850       0.41707439 
C      -1.54709764      -2.12209665      -0.05876144 
C      -1.12175079      -3.18291430      -0.97039057 
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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
Properties=species:S:1:pos:R:3 -1657.72564979=T Molecule=T CN=C1OCC11CC1 pbc="F F F" 15981=T
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 
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H       2.04720075      -1.66789835       3.16459190 
H       0.29759931      -1.90808475       3.50050044 
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H      -0.57950938      -3.16840178       0.00335318 
H       1.88740394      -2.82984737      -0.47027809 
H       2.30496140      -3.74719753       1.05774978 
16
Properties=species:S:1:pos:R:3 15982=T Molecule=T CN=C1OCC11CN1 pbc="F F F" -1533.51391546=T
C      -0.04476191       1.37377793       0.14436544 
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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 
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H      -1.13120766      -4.15543683      -0.89051835 
H       0.36616612      -3.15713532      -0.51400138 
H      -0.52708613      -2.74635275       1.62751529 
15
Properties=species:S:1:pos:R:3 -1467.18804711=T Molecule=T 15983=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCC1CCC11CC1=T 15984=T Molecule=T -2081.48467674=T pbc="F F F"
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 
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H      -1.12836477      -2.58773365       2.27517525 
H      -2.17794068      -3.80504448       1.41602275 
20
Properties=species:S:1:pos:R:3 CCC1CCC11CO1=T 15985=T Molecule=T pbc="F F F" -1896.59340427=T
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 
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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
Properties=species:S:1:pos:R:3 15986=T -1893.18289030=T Molecule=T pbc="F F F" CCC1COC11CC1=T
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 
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H      -0.63962023      -2.38698209      -3.22460653 
H       0.71915807      -3.59605488      -3.03634321 
20
Properties=species:S:1:pos:R:3 CCC1OCC11CC1=T 15987=T -1893.93778419=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1770.00905663=T Molecule=T CCC1OCC11CN1=T 15988=T
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 
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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
Properties=species:S:1:pos:R:3 CCC1OCC11CO1=T -1707.25999226=T Molecule=T pbc="F F F" 15989=T
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 
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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 
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H       2.44268224      -2.58728335      -0.06684317 
H      -0.10888199      -4.05469925      -0.70470567 
H      -1.40134815      -2.76278975      -0.92218569 
20
Properties=species:S:1:pos:R:3 COC1CCC11CC1=T -1890.32521218=T Molecule=T 15990=T pbc="F F F"
C       0.15844671       1.49312763      -0.23459861 
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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 
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H       1.30640261      -3.54286964      -0.47988829 
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H      -1.97584961      -1.72789309      -1.06214448 
H      -1.07183083      -1.53561107      -3.41913708 
H      -0.46216911      -3.25288520      -3.33262598 
19
Properties=species:S:1:pos:R:3 15991=T COC1CCC11CN1=T Molecule=T pbc="F F F" -1767.06164465=T
C       0.16777155       1.50839581      -0.22200047 
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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 
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H       2.71242037      -0.93869356      -0.31261410 
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H       2.11442690      -2.77063329      -1.93902040 
H       1.32723851      -3.56361759      -0.55625692 
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H      -1.04372946      -1.49839182      -3.19648443 
18
Properties=species:S:1:pos:R:3 COC1CCC11CO1=T -1704.43180708=T Molecule=T pbc="F F F" 15992=T
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 
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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
Properties=species:S:1:pos:R:3 -1700.14340737=T Molecule=T pbc="F F F" 15993=T COC1COC11CC1=T
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 
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H      -0.18542112      -3.28682576      -3.35554297 
20
Properties=species:S:1:pos:R:3 OCC1CCC11CC1=T 15994=T Molecule=T pbc="F F F" -1892.01321265=T
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C       0.04230608       0.03708431       0.00905442 
C      -1.35509779      -0.54598788       0.05219637 
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C      -2.56925331      -2.05427757      -0.98195498 
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H      -1.17992720      -2.52307948       2.29208854 
H      -2.21511489      -3.74804474       1.42623560 
19
Properties=species:S:1:pos:R:3 15995=T -1770.71374976=T OCC1CCC11CN1=T Molecule=T pbc="F F F"
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 
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H      -0.39162709       1.32069365      -0.79000459 
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H      -2.17914593       0.09417684       0.42240631 
H      -3.14279776      -0.24688429      -1.83478746 
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H      -0.16456165      -3.74178948       0.07928103 
H       0.65373286      -2.19265562       0.63111896 
H      -1.10428640      -1.82375850       2.09433068 
18
Properties=species:S:1:pos:R:3 OCC1CCC11CO1=T 15996=T Molecule=T pbc="F F F" -1707.02467621=T
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 
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H      -2.96068764       0.12801483      -1.36053202 
H      -1.52275978      -0.53407862      -2.16280972 
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H      -2.53389980      -2.80266141      -1.77436990 
H      -0.45447929      -4.05353369      -0.29528444 
H       0.61188317      -2.81690855       0.54925988 
18
Properties=species:S:1:pos:R:3 OCC1COC11CC1=T 15997=T -1703.88587384=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC1OCC11CC1=T Molecule=T 15998=T pbc="F F F" -1705.74832195=T
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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 
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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
Properties=species:S:1:pos:R:3 15999=T Molecule=T pbc="F F F" -1581.64891181=T OCC1OCC11CN1=T
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C       0.09359445       0.05319894      -0.09699638 
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C      -1.43485058      -2.06679632       0.14231971 
C      -0.46023172      -3.15412763       0.36336801 
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H      -3.43473954      -2.06659450      -0.81685595 
H      -2.08825689      -2.11524235      -1.99978103 
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H       0.50100779      -2.90229998       0.80519629 
H      -1.45620289      -2.64885803       2.10459766 
16
Properties=species:S:1:pos:R:3 OCC1OCC11CO1=T 16000=T Molecule=T pbc="F F F" -1518.56789493=T
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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 
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H       0.23323793       0.16975183       1.37912480 
H      -2.11982556      -0.04057886       0.65042982 
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H      -0.48584315      -4.05002307       0.45917253 
H      -0.08716654      -2.78204258       1.73184868 
18
Properties=species:S:1:pos:R:3 -1779.31502206=T 16001=T Molecule=T pbc="F F F" 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 
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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 
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H       1.23801980      -1.79707423      -1.67444740 
H      -0.36234149      -2.39815882      -2.12218308 
20
Properties=species:S:1:pos:R:3 16002=T -1970.15194675=T Molecule=T pbc="F F F" C1CC11CCC=CC1
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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 
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H       1.93124601       0.78235741       0.88072974 
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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 
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H      -0.34150970      -0.04973429      -2.12330593 
H       0.27416423      -1.54967445      -1.46950024 
17
Properties=species:S:1:pos:R:3 16003=T Molecule=T C1CC11CCN=CO1 pbc="F F F" -1672.41188141=T
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
Properties=species:S:1:pos:R:3 C1CC11COC=NC1 -1670.56637606=T Molecule=T pbc="F F F" 16004=T
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C       1.30027433       0.81211168      -0.00172861 
C       0.03014804       0.00873322       0.00309590 
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N      -1.79105434      -1.24650458      -1.11793313 
C      -0.41665622      -0.75736615      -1.22729718 
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H      -0.36068348       2.01314976      -0.89793262 
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H       1.90030686       0.83548973       0.90267204 
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H      -0.34979753      -0.12748084      -2.12194388 
H       0.24398383      -1.61754139      -1.40930875 
16
Properties=species:S:1:pos:R:3 -1545.95115314=T Molecule=T C1NC11COC=NC1 pbc="F F F" 16005=T
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C      -0.46594162      -0.73930497      -1.22421285 
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H      -0.00172242      -0.31068190      -2.12138791 
18
Properties=species:S:1:pos:R:3 16006=T Molecule=T pbc="F F F" -1784.52146812=T C1OC11CCC=CC1
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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 
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H       0.14173564      -0.27483531      -2.09831190 
15
Properties=species:S:1:pos:R:3 C1OC11COC=NC1 -1482.46476514=T Molecule=T 16007=T pbc="F F F"
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H       0.10984999      -0.33709061      -2.09594227 
20
Properties=species:S:1:pos:R:3 -1971.68620740=T 16008=T Molecule=T C1CC11CCCC=C1 pbc="F F F"
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C       1.31731801       0.80442835      -0.03427550 
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H      -0.33385435      -0.11839200      -2.16325543 
17
Properties=species:S:1:pos:R:3 -1673.72149367=T 16009=T Molecule=T pbc="F F F" C1CC11CCOC=N1
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C       1.30985820       0.75399576      -0.03696535 
C      -0.00458049       0.00267730       0.02202359 
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18
Properties=species:S:1:pos:R:3 16010=T Molecule=T pbc="F F F" C1CC11COCC=C1 -1778.80485686=T
C       0.02932673       1.52534667       0.02713511 
C       1.33203892       0.77597440      -0.01921035 
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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
Properties=species:S:1:pos:R:3 16011=T -1781.08710880=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1NC11CCCC=C1 16012=T Molecule=T pbc="F F F" -1848.82110839=T
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
Properties=species:S:1:pos:R:3 16013=T Molecule=T C1NC11COCC=C1 pbc="F F F" -1655.07944236=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16014=T C1OC11CCCC=C1 -1785.64094501=T
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
Properties=species:S:1:pos:R:3 16015=T C1OC11COCC=C1 Molecule=T pbc="F F F" -1591.47633760=T
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
Properties=species:S:1:pos:R:3 -2103.87170456=T C1CC11CCCCC1=T Molecule=T pbc="F F F" 16016=T
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
Properties=species:S:1:pos:R:3 C1CC11CCCCO1=T pbc="F F F" Molecule=T -1914.04632513=T 16017=T
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
Properties=species:S:1:pos:R:3 C1CC11CCCOC1=T 16018=T -1912.14497144=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 16019=T C1CC11CCOCC1=T Molecule=T -1912.42170311=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16020=T C1CC11CCOCO1=T -1726.18818788=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16021=T C1CC11COCCO1=T Molecule=T pbc="F F F" -1720.94032619=T
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
Properties=species:S:1:pos:R:3 C1CC11COCOC1=T 16022=T Molecule=T pbc="F F F" -1723.86828537=T
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
Properties=species:S:1:pos:R:3 -1788.27585727=T 16023=T Molecule=T pbc="F F F" C1NC11CCCOC1=T
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
Properties=species:S:1:pos:R:3 16024=T C1NC11COCOC1=T -1598.93554266=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C1OC11CCCCC1=T -1918.39496575=T Molecule=T 16025=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1725.19233035=T C1OC11CCCOC1=T pbc="F F F" 16026=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1726.65505493=T C1OC11CCOCC1=T Molecule=T pbc="F F F" 16027=T
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
Properties=species:S:1:pos:R:3 16028=T -1535.51127810=T Molecule=T pbc="F F F" C1OC11COCOC1=T
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
Properties=species:S:1:pos:R:3 CC1C2CCC12C#C=T 16029=T -1800.82479163=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1718.93355091=T Molecule=T CC1C2CCC12C#N=T pbc="F F F" 16030=T
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
Properties=species:S:1:pos:R:3 -1588.40781630=T CC1C2CNC12C#N=T pbc="F F F" 16031=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1C2COC12C#C=T Molecule=T 16032=T pbc="F F F" -1607.48159412=T
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
Properties=species:S:1:pos:R:3 CC1C2COC12C#N=T 16033=T Molecule=T pbc="F F F" -1523.24786055=T
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
Properties=species:S:1:pos:R:3 CC1C2NCC12C#N=T 16034=T Molecule=T -1589.72307615=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2OCC12C#C=T 16035=T Molecule=T pbc="F F F" -1608.09529838=T
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
Properties=species:S:1:pos:R:3 16036=T Molecule=T pbc="F F F" -1525.08458076=T CC1C2OCC12C#N=T
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
Properties=species:S:1:pos:R:3 16037=T CC1N2CCC12C#C=T Molecule=T pbc="F F F" -1673.36255825=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1N2CCC12C#N=T -1589.90191635=T 16038=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1670.40636114=T 16039=T CN1C2CCC12C#C=T
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
Properties=species:S:1:pos:R:3 CN1C2CCC12C#N=T -1587.50922274=T Molecule=T pbc="F F F" 16040=T
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
Properties=species:S:1:pos:R:3 -1466.37040228=T Molecule=T NC1C2CNC12C#N=T pbc="F F F" 16041=T
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
Properties=species:S:1:pos:R:3 NC1C2COC12C#N=T 16042=T Molecule=T -1400.39970429=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1C2NCC12C#N=T Molecule=T 16043=T pbc="F F F" -1468.31191657=T
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
Properties=species:S:1:pos:R:3 NC1C2OCC12C#N=T 16044=T Molecule=T -1401.44137001=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2CCC12C#C=T -1614.23861608=T Molecule=T pbc="F F F" 16045=T
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
Properties=species:S:1:pos:R:3 16046=T -1531.85980050=T Molecule=T pbc="F F F" OC1C2CCC12C#N=T
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
Properties=species:S:1:pos:R:3 -1402.29729292=T 16047=T OC1C2CNC12C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2COC12C#C=T -1420.42792401=T Molecule=T pbc="F F F" 16048=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1335.33450247=T OC1C2COC12C#N=T 16049=T
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
Properties=species:S:1:pos:R:3 -1403.68471636=T pbc="F F F" Molecule=T 16050=T OC1C2NCC12C#N=T
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
Properties=species:S:1:pos:R:3 -1420.89918362=T 16051=T Molecule=T pbc="F F F" OC1C2OCC12C#C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC1C2OCC12C#N=T -1337.26095654=T 16052=T
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
Properties=species:S:1:pos:R:3 CC1C2CCC12C=O pbc="F F F" Molecule=T -1778.46160918=T 16053=T
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
Properties=species:S:1:pos:R:3 16054=T pbc="F F F" Molecule=T -1583.49065210=T 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
Properties=species:S:1:pos:R:3 16055=T -1584.95149414=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1650.25012949=T 16056=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1648.59224947=T 16057=T CN1C2CCC12C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2CCC12C=O -1591.01700067=T Molecule=T 16058=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2COC12C=O 16059=T Molecule=T pbc="F F F" -1395.75676173=T
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
Properties=species:S:1:pos:R:3 OC1C2OCC12C=O 16060=T Molecule=T pbc="F F F" -1396.94589217=T
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
Properties=species:S:1:pos:R:3 CC1C2CCC12CO=T Molecule=T 16061=T pbc="F F F" -1892.07157103=T
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
Properties=species:S:1:pos:R:3 -1701.68896319=T pbc="F F F" Molecule=T CC1C2COC12CO=T 16062=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1700.24255387=T CC1C2OCC12CO=T 16063=T
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
Properties=species:S:1:pos:R:3 16064=T CC1N2CCC12CO=T Molecule=T pbc="F F F" -1769.26608542=T
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
Properties=species:S:1:pos:R:3 16065=T CCC12CCC1C2C=T pbc="F F F" -2081.30207149=T Molecule=T
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
Properties=species:S:1:pos:R:3 CCC12CCC1C2O=T 16066=T Molecule=T -1895.38921360=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC12COC1C2C=T -1889.05952558=T 16067=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC12COC1C2O=T 16068=T -1702.27944960=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCC12OCC1C2C=T Molecule=T 16069=T pbc="F F F" -1891.96865948=T
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
Properties=species:S:1:pos:R:3 CCC12OCC1C2O=T 16070=T Molecule=T -1705.33228317=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1767.39171464=T 16071=T CN1C2CCC12CO=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16072=T pbc="F F F" Molecule=T CNC12COC1C2O=T -1573.29801580=T
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
Properties=species:S:1:pos:R:3 16073=T COC12CCC1C2C=T -1887.89549552=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1701.81070003=T COC12CCC1C2O=T Molecule=T pbc="F F F" 16074=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" COC12CNC1C2O=T Molecule=T -1572.71003942=T 16075=T
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
Properties=species:S:1:pos:R:3 COC12COC1C2C=T Molecule=T 16076=T pbc="F F F" -1694.28246893=T
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
Properties=species:S:1:pos:R:3 -1507.05497870=T 16077=T Molecule=T pbc="F F F" COC12COC1C2O=T
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
Properties=species:S:1:pos:R:3 -1706.78245755=T OCC12CCC1C2O=T 16078=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC12COC1C2O=T -1513.43926004=T 16079=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC12OCC1C2O=T 16080=T Molecule=T pbc="F F F" -1514.90825970=T
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
Properties=species:S:1:pos:R:3 -1686.54402216=T 16081=T Molecule=T C#CC12CC1C=CC2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 16082=T -1454.35798851=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C#CC12CC1N=CO2 16083=T Molecule=T -1387.65373195=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1561.16888527=T 16084=T 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
Properties=species:S:1:pos:R:3 16085=T Molecule=T -1497.41266820=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16086=T Molecule=T -1445.21643057=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N#CC12CC1C=CC2 pbc="F F F" Molecule=T 16087=T -1604.61575837=T
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
Properties=species:S:1:pos:R:3 16088=T N#CC12CC1N=CN2 Molecule=T pbc="F F F" -1370.52021341=T
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
Properties=species:S:1:pos:R:3 -1302.68267476=T 16089=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N#CC12CC=CC1N2 16090=T -1478.24037139=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 16091=T N#CC12CC=CC1O2 Molecule=T pbc="F F F" -1413.19399485=T
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
Properties=species:S:1:pos:R:3 16092=T Molecule=T pbc="F F F" -1360.88606054=T 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
Properties=species:S:1:pos:R:3 16093=T Molecule=T -1686.45115076=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1452.99503794=T pbc="F F F" Molecule=T 16094=T 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
Properties=species:S:1:pos:R:3 16095=T Molecule=T pbc="F F F" -1387.01429981=T 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
Properties=species:S:1:pos:R:3 C#CC12CN1CC=C2 Molecule=T -1557.21996818=T pbc="F F F" 16096=T
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
Properties=species:S:1:pos:R:3 C#CC12NC1CC=C2 Molecule=T pbc="F F F" 16097=T -1560.95113948=T
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
Properties=species:S:1:pos:R:3 16098=T Molecule=T pbc="F F F" C#CC12OC1CC=C2 -1497.49047937=T
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
Properties=species:S:1:pos:R:3 16099=T N#CC12CC1CC=C2 Molecule=T pbc="F F F" -1604.46327357=T
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
Properties=species:S:1:pos:R:3 N#CC12CC1NC=N2 16100=T Molecule=T -1370.33321559=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC12CC1OC=N2 16101=T Molecule=T -1303.17275965=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16102=T -1473.98209214=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16103=T N#CC12NC1CC=C2 Molecule=T -1477.57019128=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC12OC1CC=C2 Molecule=T pbc="F F F" -1413.12747885=T 16104=T
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
Properties=species:S:1:pos:R:3 -1820.71433176=T C#CC12CC1CCC2=T Molecule=T pbc="F F F" 16105=T
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
Properties=species:S:1:pos:R:3 C#CC12CC1CCO2=T -1626.46124552=T Molecule=T 16106=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC12CC1COC2=T 16107=T Molecule=T -1630.47730612=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC12CC1OCC2=T -1627.62276555=T 16108=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1434.95727826=T 16109=T C#CC12CC1OCO2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 16110=T C#CC12CCCC1N2=T Molecule=T pbc="F F F" -1696.12860179=T
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
Properties=species:S:1:pos:R:3 -1634.87426497=T Molecule=T 16111=T pbc="F F F" C#CC12CCCC1O2=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1692.00335454=T 16112=T C#CC12CN1CCC2=T
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
Properties=species:S:1:pos:R:3 C#CC12COCC1N2=T Molecule=T pbc="F F F" -1505.72842368=T 16113=T
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
Properties=species:S:1:pos:R:3 16114=T C#CC12COCC1O2=T -1440.88975278=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16115=T pbc="F F F" Molecule=T N#CC12CC1CCC2=T -1739.09982272=T
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
Properties=species:S:1:pos:R:3 -1608.82007182=T 16116=T Molecule=T pbc="F F F" N#CC12CC1CCN2=T
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
Properties=species:S:1:pos:R:3 N#CC12CC1CCO2=T -1543.14493079=T Molecule=T pbc="F F F" 16117=T
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
Properties=species:S:1:pos:R:3 16118=T -1547.83681909=T Molecule=T pbc="F F F" N#CC12CC1COC2=T
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
Properties=species:S:1:pos:R:3 N#CC12CC1OCC2=T Molecule=T 16119=T pbc="F F F" -1545.31046597=T
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
Properties=species:S:1:pos:R:3 -1350.65389113=T Molecule=T 16120=T pbc="F F F" N#CC12CC1OCO2=T
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
Properties=species:S:1:pos:R:3 -1613.51321514=T 16121=T N#CC12CCCC1N2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1550.88212254=T Molecule=T N#CC12CCCC1O2=T pbc="F F F" 16122=T
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
Properties=species:S:1:pos:R:3 N#CC12CN1CCC2=T -1609.20097006=T Molecule=T pbc="F F F" 16123=T
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
Properties=species:S:1:pos:R:3 16124=T -1487.44844534=T Molecule=T N#CC12CNCC1N2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16125=T N#CC12CNCC1O2=T Molecule=T pbc="F F F" -1418.47574205=T
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
Properties=species:S:1:pos:R:3 -1421.95653708=T 16126=T Molecule=T pbc="F F F" N#CC12COCC1N2=T
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
Properties=species:S:1:pos:R:3 -1355.65012153=T 16127=T Molecule=T pbc="F F F" N#CC12COCC1O2=T
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
Properties=species:S:1:pos:R:3 O=CC12CC1C=CC2 pbc="F F F" Molecule=T 16128=T -1665.01354477=T
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
Properties=species:S:1:pos:R:3 16129=T -1434.59708782=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CC12CC1N=CO2 16130=T -1364.15789491=T
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
Properties=species:S:1:pos:R:3 -1540.27156493=T Molecule=T pbc="F F F" O=CC12CC=CC1N2 16131=T
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
Properties=species:S:1:pos:R:3 16132=T pbc="F F F" Molecule=T -1472.02426259=T 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
Properties=species:S:1:pos:R:3 -1422.21946355=T pbc="F F F" Molecule=T 16133=T 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
Properties=species:S:1:pos:R:3 -1664.29379141=T 16134=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1432.82311855=T 16135=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16136=T pbc="F F F" Molecule=T -1366.07368132=T 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
Properties=species:S:1:pos:R:3 16137=T Molecule=T pbc="F F F" O=CC12CN1CC=C2 -1534.90322142=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1538.15434798=T Molecule=T O=CC12NC1CC=C2 16138=T
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
Properties=species:S:1:pos:R:3 -1474.70561055=T Molecule=T pbc="F F F" O=CC12OC1CC=C2 16139=T
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
Properties=species:S:1:pos:R:3 -1798.84060669=T Molecule=T pbc="F F F" O=CC12CC1CCC2 16140=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CC12CC1CCO2 16141=T -1603.53518707=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1607.63094137=T Molecule=T 16142=T 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
Properties=species:S:1:pos:R:3 16143=T pbc="F F F" Molecule=T O=CC12CC1OCC2 -1605.55388503=T
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
Properties=species:S:1:pos:R:3 -1411.52356465=T 16144=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 16145=T Molecule=T -1674.65460025=T 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
Properties=species:S:1:pos:R:3 16146=T -1612.13143928=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16147=T -1669.92882644=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1483.34265088=T O=CC12COCC1N2 16148=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CC12COCC1O2 16149=T -1417.36818784=T
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
Properties=species:S:1:pos:R:3 16150=T -1968.02531716=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16151=T CCC12CC1N=CO2 Molecule=T pbc="F F F" -1673.25462662=T
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
Properties=species:S:1:pos:R:3 16152=T Molecule=T -1845.59884727=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16153=T Molecule=T -1782.47390472=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16154=T -1774.18073958=T Molecule=T COC12CC1C=CC2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 OCC12CC1C=CC2 Molecule=T 16155=T pbc="F F F" -1778.93914388=T
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
Properties=species:S:1:pos:R:3 -1483.91054695=T pbc="F F F" Molecule=T OCC12CC1N=CO2 16156=T
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
Properties=species:S:1:pos:R:3 -1657.93398294=T Molecule=T pbc="F F F" OCC12CC=CC1N2 16157=T
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
Properties=species:S:1:pos:R:3 16158=T OCC12CC=CC1O2 Molecule=T pbc="F F F" -1594.07736435=T
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
Properties=species:S:1:pos:R:3 16159=T CCC12CC1CC=C2 Molecule=T pbc="F F F" -1967.98954912=T
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
Properties=species:S:1:pos:R:3 16160=T -1672.37987842=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16161=T -1843.27706223=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCC12OC1CC=C2 16162=T Molecule=T pbc="F F F" -1782.66780515=T
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
Properties=species:S:1:pos:R:3 16163=T COC12CC1CC=C2 Molecule=T pbc="F F F" -1773.85066960=T
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
Properties=species:S:1:pos:R:3 OCC12CC1CC=C2 Molecule=T -1778.91529852=T pbc="F F F" 16164=T
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
Properties=species:S:1:pos:R:3 16165=T OCC12CC1OC=N2 -1483.99588824=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 OCC12CN1CC=C2 -1652.05421921=T Molecule=T pbc="F F F" 16166=T
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
Properties=species:S:1:pos:R:3 OCC12NC1CC=C2 Molecule=T pbc="F F F" 16167=T -1654.56362958=T
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
Properties=species:S:1:pos:R:3 -1594.37731388=T 16168=T OCC12OC1CC=C2 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16169=T pbc="F F F" Molecule=T -2101.89630475=T CCC12CC1CCC2=T
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
Properties=species:S:1:pos:R:3 16170=T Molecule=T CCC12CC1CCO2=T pbc="F F F" -1911.89334014=T
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
Properties=species:S:1:pos:R:3 CCC12CC1COC2=T 16171=T Molecule=T -1912.17320936=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16172=T -1909.26595799=T Molecule=T CCC12CC1OCC2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16173=T pbc="F F F" Molecule=T CCC12CC1OCO2=T -1720.81231426=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1919.67445756=T Molecule=T CCC12CCCC1O2=T 16174=T
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
Properties=species:S:1:pos:R:3 -1790.27133739=T Molecule=T CCC12COCC1N2=T pbc="F F F" 16175=T
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
Properties=species:S:1:pos:R:3 16176=T CCC12COCC1O2=T Molecule=T pbc="F F F" -1726.33377008=T
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
Properties=species:S:1:pos:R:3 -1908.52800686=T COC12CC1CCC2=T Molecule=T 16177=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16178=T Molecule=T COC12CC1COC2=T -1717.44823600=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16179=T Molecule=T -1715.06118998=T COC12CC1OCC2=T
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
Properties=species:S:1:pos:R:3 OCC12CC1CCC2=T 16180=T Molecule=T pbc="F F F" -1912.83899691=T
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
Properties=species:S:1:pos:R:3 -1723.48362207=T 16181=T Molecule=T pbc="F F F" OCC12CC1CCO2=T
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
Properties=species:S:1:pos:R:3 -1722.95651412=T 16182=T Molecule=T pbc="F F F" OCC12CC1COC2=T
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
Properties=species:S:1:pos:R:3 16183=T -1721.07649575=T Molecule=T pbc="F F F" OCC12CC1OCC2=T
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
Properties=species:S:1:pos:R:3 OCC12CC1OCO2=T Molecule=T pbc="F F F" -1531.91564884=T 16184=T
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
Properties=species:S:1:pos:R:3 -1792.65399084=T Molecule=T pbc="F F F" 16185=T OCC12CCCC1N2=T
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
Properties=species:S:1:pos:R:3 OCC12CCCC1O2=T Molecule=T -1731.38898636=T pbc="F F F" 16186=T
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
Properties=species:S:1:pos:R:3 16187=T -1787.24799676=T Molecule=T pbc="F F F" OCC12CN1CCC2=T
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
Properties=species:S:1:pos:R:3 16188=T Molecule=T -1602.36613693=T pbc="F F F" OCC12COCC1N2=T
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
Properties=species:S:1:pos:R:3 -1537.62410248=T 16189=T Molecule=T pbc="F F F" OCC12COCC1O2=T
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
Properties=species:S:1:pos:R:3 16190=T pbc="F F F" Molecule=T O=C1C=CCC11CC1 -1675.12585986=T
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
Properties=species:S:1:pos:R:3 O=C1C=CCC11CN1 pbc="F F F" Molecule=T 16191=T -1550.97185640=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1C=CCC11CO1 16192=T -1482.81115036=T
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
Properties=species:S:1:pos:R:3 -1557.14717708=T Molecule=T pbc="F F F" O=C1C=CNC11CC1 16193=T
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
Properties=species:S:1:pos:R:3 16194=T -1505.09526663=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16195=T -1671.75989907=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16196=T -1546.83719651=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16197=T Molecule=T pbc="F F F" O=C1CC=CC11CO1 -1479.37428100=T
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
Properties=species:S:1:pos:R:3 16198=T -1566.54789644=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16199=T O=C1NC=CC11CN1 -1441.06984799=T
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
Properties=species:S:1:pos:R:3 16200=T pbc="F F F" Molecule=T -1373.10366990=T 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
Properties=species:S:1:pos:R:3 16201=T -1456.13635035=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1388.70983039=T 16202=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1679.76817491=T 16203=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16204=T N=C1OCCC11CN1 Molecule=T pbc="F F F" -1556.59183120=T
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
Properties=species:S:1:pos:R:3 -1488.84904647=T Molecule=T 16205=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1490.47806106=T 16206=T 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
Properties=species:S:1:pos:R:3 -1803.94414121=T Molecule=T pbc="F F F" O=C1CCCC11CC1 16207=T
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
Properties=species:S:1:pos:R:3 16208=T pbc="F F F" Molecule=T -1680.02921885=T 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
Properties=species:S:1:pos:R:3 16209=T -1611.99401471=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1612.14838204=T Molecule=T pbc="F F F" O=C1CCOC11CC1 16210=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1550.57715294=T Molecule=T O=C1CNCC11CN1 16211=T
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
Properties=species:S:1:pos:R:3 -1482.75969459=T pbc="F F F" Molecule=T 16212=T 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
Properties=species:S:1:pos:R:3 -1610.06379558=T 16213=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1485.34189605=T Molecule=T pbc="F F F" O=C1COCC11CN1 16214=T
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
Properties=species:S:1:pos:R:3 16215=T -1416.72687316=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16216=T Molecule=T pbc="F F F" O=C1NCCC11CC1 -1696.67830008=T
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
Properties=species:S:1:pos:R:3 16217=T pbc="F F F" Molecule=T O=C1NCCC11CN1 -1573.41912512=T
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
Properties=species:S:1:pos:R:3 -1505.59350915=T Molecule=T pbc="F F F" O=C1NCCC11CO1 16218=T
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
Properties=species:S:1:pos:R:3 -1629.72554978=T pbc="F F F" Molecule=T O=C1OCCC11CC1 16219=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16220=T Molecule=T -1505.71148093=T 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
Properties=species:S:1:pos:R:3 -1437.46229606=T 16221=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16222=T -1439.60649591=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1970.84157966=T 16223=T CC1=CCCC11CC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1847.79701294=T CC1=CCCC11CN1 Molecule=T pbc="F F F" 16224=T
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
Properties=species:S:1:pos:R:3 CC1=CCCC11CO1 -1786.22892139=T Molecule=T pbc="F F F" 16225=T
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
Properties=species:S:1:pos:R:3 16226=T -1781.39647096=T CC1=CCOC11CC1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1C=CCC11CC1 Molecule=T 16227=T pbc="F F F" -1965.85476191=T
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
Properties=species:S:1:pos:R:3 -1780.62651685=T 16228=T Molecule=T CC1C=CCC11CO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1N=COC11CC1 16229=T Molecule=T pbc="F F F" -1672.98228751=T
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
Properties=species:S:1:pos:R:3 16230=T -1781.25402632=T pbc="F F F" OC1C=CCC11CC1 Molecule=T
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
Properties=species:S:1:pos:R:3 16231=T Molecule=T pbc="F F F" OC1C=CCC11CN1 -1657.31965117=T
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
Properties=species:S:1:pos:R:3 -1594.14513537=T 16232=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1CC=CC11CC1 16233=T -1967.15558904=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC=CC11CN1 Molecule=T 16234=T pbc="F F F" -1843.41197677=T
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
Properties=species:S:1:pos:R:3 16235=T Molecule=T pbc="F F F" -1781.90412613=T 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
Properties=species:S:1:pos:R:3 CC1OC=NC11CC1 -1675.50236554=T Molecule=T pbc="F F F" 16236=T
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
Properties=species:S:1:pos:R:3 OC1CC=CC11CC1 -1782.08861391=T Molecule=T pbc="F F F" 16237=T
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
Properties=species:S:1:pos:R:3 OC1CC=CC11CN1 16238=T -1657.73882749=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16239=T OC1CC=CC11CO1 Molecule=T pbc="F F F" -1594.52415109=T
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
Properties=species:S:1:pos:R:3 CC1CCCC11CC1=T -2098.44186513=T 16240=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CCCC11CO1=T Molecule=T 16241=T pbc="F F F" -1913.64346405=T
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
Properties=species:S:1:pos:R:3 CC1CCOC11CC1=T pbc="F F F" Molecule=T -1910.17647423=T 16242=T
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
Properties=species:S:1:pos:R:3 CC1COCC11CC1=T -1907.91869516=T Molecule=T pbc="F F F" 16243=T
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
Properties=species:S:1:pos:R:3 16244=T CC1COCC11CN1=T Molecule=T -1784.10103678=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1722.01587742=T CC1COCC11CO1=T Molecule=T pbc="F F F" 16245=T
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
Properties=species:S:1:pos:R:3 CC1OCCC11CC1=T 16246=T Molecule=T pbc="F F F" -1910.53415463=T
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
Properties=species:S:1:pos:R:3 -1787.20344359=T CC1OCCC11CN1=T Molecule=T pbc="F F F" 16247=T
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
Properties=species:S:1:pos:R:3 CC1OCCC11CO1=T 16248=T pbc="F F F" -1723.61414404=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OCOC11CC1=T pbc="F F F" Molecule=T 16249=T -1724.41798367=T
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
Properties=species:S:1:pos:R:3 -1912.38091500=T OC1CCCC11CC1=T 16250=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16251=T OC1CCCC11CN1=T Molecule=T pbc="F F F" -1788.89395410=T
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
Properties=species:S:1:pos:R:3 16252=T -1726.70086312=T Molecule=T pbc="F F F" OC1CCCC11CO1=T
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
Properties=species:S:1:pos:R:3 16253=T OC1CCOC11CC1=T Molecule=T pbc="F F F" -1723.42149863=T
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
Properties=species:S:1:pos:R:3 -1722.82850218=T Molecule=T pbc="F F F" OC1COCC11CC1=T 16254=T
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
Properties=species:S:1:pos:R:3 -1598.22331941=T Molecule=T pbc="F F F" 16255=T OC1COCC11CN1=T
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
Properties=species:S:1:pos:R:3 OC1COCC11CO1=T -1533.72350362=T Molecule=T 16256=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16257=T N=C1OC2CC12C#C Molecule=T pbc="F F F" -1372.27598491=T
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
Properties=species:S:1:pos:R:3 16258=T Molecule=T pbc="F F F" -1287.64817539=T 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
Properties=species:S:1:pos:R:3 -1501.88618320=T 16259=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 O=C1CC2CC12C#N pbc="F F F" Molecule=T -1417.80493443=T 16260=T
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
Properties=species:S:1:pos:R:3 -1372.78489509=T Molecule=T pbc="F F F" O=C1CC2NC12C#C 16261=T
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
Properties=species:S:1:pos:R:3 16262=T -1287.21456635=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16263=T O=C1CC2OC12C#C -1307.63937205=T
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
Properties=species:S:1:pos:R:3 -1220.86422513=T 16264=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16265=T Molecule=T pbc="F F F" O=C1CN2CC12C#C -1372.67194338=T
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
Properties=species:S:1:pos:R:3 16266=T pbc="F F F" Molecule=T O=C1CN2CC12C#N -1286.79852757=T
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
Properties=species:S:1:pos:R:3 16267=T pbc="F F F" Molecule=T -1387.71334535=T 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
Properties=species:S:1:pos:R:3 -1322.63810338=T pbc="F F F" Molecule=T O=C1OC2CC12C#C 16268=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1237.15750849=T O=C1OC2CC12C#N 16269=T
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
Properties=species:S:1:pos:R:3 -1349.38757703=T Molecule=T 16270=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16271=T pbc="F F F" Molecule=T -1478.12553716=T 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
Properties=species:S:1:pos:R:3 -1361.75892621=T Molecule=T pbc="F F F" O=CC12CC1NC2=O 16272=T
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
Properties=species:S:1:pos:R:3 O=CC12CC1OC2=O pbc="F F F" Molecule=T -1296.67301657=T 16273=T
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
Properties=species:S:1:pos:R:3 16274=T pbc="F F F" Molecule=T -1346.56127438=T 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
Properties=species:S:1:pos:R:3 16275=T pbc="F F F" Molecule=T O=CC12NC1CC2=O -1349.44970046=T
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
Properties=species:S:1:pos:R:3 -1281.37119817=T 16276=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1801.71146251=T 16277=T Molecule=T CC1CC2CC12C#C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1719.67338457=T Molecule=T 16278=T pbc="F F F" CC1CC2CC12C#N=T
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
Properties=species:S:1:pos:R:3 16279=T CC1CC2NC12C#C=T Molecule=T pbc="F F F" -1676.44362974=T
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
Properties=species:S:1:pos:R:3 16280=T -1592.92525697=T Molecule=T pbc="F F F" CC1CC2NC12C#N=T
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
Properties=species:S:1:pos:R:3 16281=T Molecule=T pbc="F F F" CC1CC2OC12C#C=T -1613.11349160=T
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
Properties=species:S:1:pos:R:3 -1528.51329250=T 16282=T CC1CC2OC12C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1673.81750262=T 16283=T Molecule=T pbc="F F F" CC1CN2CC12C#C=T
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
Properties=species:S:1:pos:R:3 16284=T CC1CN2CC12C#N=T Molecule=T -1590.16170527=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1NC2CC12C#N=T -1591.52402832=T Molecule=T 16285=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1610.93352371=T pbc="F F F" Molecule=T CC1OC2CC12C#C=T 16286=T
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
Properties=species:S:1:pos:R:3 -1527.89519567=T CC1OC2CC12C#N=T Molecule=T pbc="F F F" 16287=T
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
Properties=species:S:1:pos:R:3 16288=T CN1CC2CC12C#N=T Molecule=T -1586.88296829=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1472.15541207=T 16289=T NC1CC2NC12C#N=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1407.16927644=T Molecule=T pbc="F F F" NC1CC2OC12C#N=T 16290=T
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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
Properties=species:S:1:pos:R:3 -1468.64826165=T Molecule=T pbc="F F F" 16291=T NC1CN2CC12C#N=T
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
Properties=species:S:1:pos:R:3 OC1CC2CC12C#C=T pbc="F F F" Molecule=T 16292=T -1615.43402162=T
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
Properties=species:S:1:pos:R:3 16293=T OC1CC2CC12C#N=T Molecule=T -1533.17380533=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2NC12C#C=T 16294=T Molecule=T pbc="F F F" -1492.03491205=T
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
Properties=species:S:1:pos:R:3 16295=T Molecule=T OC1CC2NC12C#N=T pbc="F F F" -1407.81561119=T
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
Properties=species:S:1:pos:R:3 16296=T OC1CC2OC12C#C=T Molecule=T pbc="F F F" -1427.37696387=T
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
Properties=species:S:1:pos:R:3 16297=T OC1CC2OC12C#N=T Molecule=T pbc="F F F" -1342.03316605=T
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
Properties=species:S:1:pos:R:3 -1487.95798303=T OC1CN2CC12C#C=T Molecule=T pbc="F F F" 16298=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC1CN2CC12C#N=T 16299=T -1404.04804434=T
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
Properties=species:S:1:pos:R:3 16300=T Molecule=T pbc="F F F" CC1CC2CC12C=O -1778.21186041=T
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
Properties=species:S:1:pos:R:3 16301=T -1653.70205908=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1586.53407303=T 16302=T Molecule=T CC1CC2OC12C=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1648.42972452=T 16303=T CC1CN2CC12C=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC2CC12C=O Molecule=T 16304=T pbc="F F F" -1587.30904722=T
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
Properties=species:S:1:pos:R:3 16305=T pbc="F F F" Molecule=T CN1CC2CC12C=O -1647.51607073=T
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
Properties=species:S:1:pos:R:3 -1592.25382183=T OC1CC2CC12C=O Molecule=T pbc="F F F" 16306=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1468.80325649=T Molecule=T OC1CC2NC12C=O 16307=T
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
Properties=species:S:1:pos:R:3 16308=T pbc="F F F" Molecule=T OC1CC2OC12C=O -1402.95178530=T
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
Properties=species:S:1:pos:R:3 16309=T -1461.86990436=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 16310=T Molecule=T CCC12CC1CC2=O -1784.94691954=T
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
Properties=species:S:1:pos:R:3 16311=T Molecule=T -1671.06963865=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16312=T -1656.53275429=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16313=T -1606.81831661=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1658.08709525=T CCC12CN1CC2=O Molecule=T pbc="F F F" 16314=T
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
Properties=species:S:1:pos:R:3 -1656.57416992=T Molecule=T CCC12NC1CC2=O pbc="F F F" 16315=T
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
Properties=species:S:1:pos:R:3 16316=T Molecule=T pbc="F F F" CCC12OC1CC2=O -1594.17964840=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16317=T -1529.43322138=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 16318=T Molecule=T CNC12CC1OC2=O -1479.58637920=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16319=T Molecule=T -1589.15831762=T 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
Properties=species:S:1:pos:R:3 -1474.50355250=T COC12CC1NC2=O Molecule=T pbc="F F F" 16320=T
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
Properties=species:S:1:pos:R:3 -1459.81669338=T COC12CC1OC2=N Molecule=T pbc="F F F" 16321=T
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
Properties=species:S:1:pos:R:3 COC12CC1OC2=O Molecule=T 16322=T pbc="F F F" -1409.73641768=T
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
Properties=species:S:1:pos:R:3 16323=T pbc="F F F" Molecule=T -1596.12053518=T 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
Properties=species:S:1:pos:R:3 -1480.91481675=T 16324=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1467.97557150=T 16325=T Molecule=T OCC12CC1OC2=N pbc="F F F"
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
Properties=species:S:1:pos:R:3 16326=T OCC12CC1OC2=O Molecule=T -1417.26213874=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16327=T OCC12CN1CC2=O Molecule=T pbc="F F F" -1468.29309129=T
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
Properties=species:S:1:pos:R:3 OCC12NC1CC2=O Molecule=T pbc="F F F" -1466.94331842=T 16328=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OCC12OC1CC2=O Molecule=T -1403.46571556=T 16329=T
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
Properties=species:S:1:pos:R:3 16330=T -1894.09528907=T CC1CC2CC12CO=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 16331=T CC1CC2NC12CO=T Molecule=T pbc="F F F" -1769.22968987=T
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
Properties=species:S:1:pos:R:3 CC1CC2OC12CO=T 16332=T Molecule=T pbc="F F F" -1708.87080907=T
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
Properties=species:S:1:pos:R:3 CC1CN2CC12CO=T -1769.81201866=T 16333=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC2CC12CO=T 16334=T -1703.45351982=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC12CC1CC2C=T pbc="F F F" Molecule=T 16335=T -2082.05320032=T
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
Properties=species:S:1:pos:R:3 -1896.76973443=T CCC12CC1CC2O=T Molecule=T pbc="F F F" 16336=T
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
Properties=species:S:1:pos:R:3 CCC12CC1OC2C=T -1891.87892563=T Molecule=T pbc="F F F" 16337=T
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
Properties=species:S:1:pos:R:3 16338=T -1770.75955796=T Molecule=T pbc="F F F" CCC12CN1CC2O=T
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
Properties=species:S:1:pos:R:3 16339=T -1774.59301330=T Molecule=T pbc="F F F" CCC12NC1CC2O=T
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
Properties=species:S:1:pos:R:3 CCC12OC1CC2C=T Molecule=T 16340=T pbc="F F F" -1897.38092865=T
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
Properties=species:S:1:pos:R:3 -1712.81407857=T 16341=T Molecule=T pbc="F F F" CCC12OC1CC2O=T
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
Properties=species:S:1:pos:R:3 COC12CC1CC2C=T -1888.64474182=T Molecule=T pbc="F F F" 16342=T
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
Properties=species:S:1:pos:R:3 COC12CC1CC2O=T pbc="F F F" Molecule=T -1703.18369075=T 16343=T
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
Properties=species:S:1:pos:R:3 -1697.18344520=T COC12CC1OC2C=T Molecule=T pbc="F F F" 16344=T
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
Properties=species:S:1:pos:R:3 16345=T OCC12CC1CC2O=T -1709.15946342=T Molecule=T pbc="F F F"
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 
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H      -2.86058918       1.58714446      -0.87283388 
17
Properties=species:S:1:pos:R:3 16346=T Molecule=T -1582.01600485=T pbc="F F F" OCC12CN1CC2O=T
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H      -2.99904655       1.71830806      -0.80490665 
17
Properties=species:S:1:pos:R:3 16347=T -1584.43254381=T Molecule=T OCC12NC1CC2O=T pbc="F F F"
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C      -2.91529859      -1.67298091      -1.14890771 
C      -2.35465008      -0.20261079      -1.28519962 
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H      -1.88107478      -0.01940614      -2.25211540 
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16
Properties=species:S:1:pos:R:3 OCC12OC1CC2O=T -1522.53751983=T Molecule=T 16348=T pbc="F F F"
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C      -1.34298606      -0.50675356      -0.22061036 
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C      -2.92003495      -1.75102417      -1.05628187 
C      -2.31188201      -0.33706939      -1.41522458 
O      -3.15898788       0.77336170      -1.38410326 
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H      -3.49788098       0.82507592      -0.48122677 
18
Properties=species:S:1:pos:R:3 16349=T -1786.59726944=T Molecule=T CC1CC=OC11CC1=T pbc="F F F"
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C       0.24275899      -1.51279556       2.28240402 
H       0.33481484       2.08361364       0.38277211 
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H      -0.82540320      -1.70388408       2.29883651 
H       0.86719048      -2.36225863       2.53901853 
17
Properties=species:S:1:pos:R:3 -1658.86081442=T CC1CC=OC11CN1=T Molecule=T pbc="F F F" 16350=T
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C       0.07510431      -0.03183512      -0.04943486 
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H      -0.79198761      -1.39427826       2.25542674 
16
Properties=species:S:1:pos:R:3 -1595.30665540=T CC1CC=OC11CO1=T Molecule=T pbc="F F F" 16351=T
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H       0.09643342       0.76590905       2.87701551 
16
Properties=species:S:1:pos:R:3 16352=T Molecule=T pbc="F F F" CC1NC=NC11CO1=T -1537.31599533=T
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C       0.11620078       0.04198266      -0.00867281 
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H       1.66925828      -0.18224239       3.25930516 
H       0.00453869       0.57390534       2.98838997 
17
Properties=species:S:1:pos:R:3 -1679.82716080=T Molecule=T 16353=T pbc="F F F" CC1NC=OC11CC1=T
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C       0.04501503       0.06241401       0.01673163 
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C       0.14897749      -1.30408393       2.42265292 
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H      -0.92197382      -1.23221793       2.58196354 
H       0.58588392      -2.26343600       2.67922540 
16
Properties=species:S:1:pos:R:3 CC1NC=OC11CN1=T 16354=T Molecule=T -1552.14906416=T pbc="F F F"
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C       0.04673950       0.05684039       0.03030355 
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H       0.42932879       0.84516328       2.88657494 
H      -0.81184334      -1.11003373       2.44304191 
15
Properties=species:S:1:pos:R:3 -1488.95133052=T CC1NC=OC11CO1=T Molecule=T pbc="F F F" 16355=T
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C       0.03698384       0.05917624       0.03827733 
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H       1.90928372      -0.29445708       3.12408954 
H       0.42775928       0.79801002       2.96632584 
17
Properties=species:S:1:pos:R:3 16356=T pbc="F F F" Molecule=T CC1OC=NC11CC1=T -1666.94188136=T
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C       0.10553052       0.02844676      -0.01143806 
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C       0.25765603      -1.57780390       2.23220170 
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H      -0.80761794      -1.78453794       2.23641991 
H       0.89204748      -2.43047610       2.44737250 
16
Properties=species:S:1:pos:R:3 16357=T Molecule=T pbc="F F F" CC1OC=NC11CN1=T -1539.19036612=T
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C       0.79957082      -0.57696860       1.23518304 
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H      -0.72072070      -1.60266169       2.12759140 
15
Properties=species:S:1:pos:R:3 CC1OC=NC11CO1=T pbc="F F F" Molecule=T -1475.98384734=T 16358=T
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C       0.12407352       0.05026401       0.00781130 
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H      -0.06792592       0.46009893       3.02286596 
16
Properties=species:S:1:pos:R:3 CC1OC=OC11CC1=T -1618.13168483=T Molecule=T pbc="F F F" 16359=T
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C       0.22743587      -1.57376491       2.24885753 
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H       0.84764985      -2.43733316       2.46277026 
15
Properties=species:S:1:pos:R:3 16360=T Molecule=T pbc="F F F" -1489.97668099=T CC1OC=OC11CN1=T
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14
Properties=species:S:1:pos:R:3 -1426.05103636=T 16361=T Molecule=T pbc="F F F" CC1OC=OC11CO1=T
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17
Properties=species:S:1:pos:R:3 16362=T CN1CC=OC11CC1=T Molecule=T pbc="F F F" -1654.66340358=T
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16
Properties=species:S:1:pos:R:3 16363=T OC1CC=OC11CC1=T Molecule=T -1599.38107438=T pbc="F F F"
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15
Properties=species:S:1:pos:R:3 -1471.61073385=T OC1CC=OC11CN1=T Molecule=T pbc="F F F" 16364=T
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
Properties=species:S:1:pos:R:3 OC1CC=OC11CO1=T -1407.35564675=T pbc="F F F" 16365=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CCCC11CC1=T -2083.70982532=T Molecule=T 16366=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCCC11CO1=T 16367=T Molecule=T pbc="F F F" -1898.84804579=T
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
Properties=species:S:1:pos:R:3 CC1CCOC11CC1=T 16368=T Molecule=T pbc="F F F" -1898.61398476=T
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
Properties=species:S:1:pos:R:3 16369=T CC1CCOC11CN1=T Molecule=T pbc="F F F" -1774.27612102=T
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
Properties=species:S:1:pos:R:3 16370=T -1712.00584637=T Molecule=T pbc="F F F" CC1CCOC11CO1=T
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
Properties=species:S:1:pos:R:3 -1898.94279972=T CC1OCCC11CC1=T Molecule=T 16371=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1775.05423276=T CC1OCCC11CN1=T Molecule=T pbc="F F F" 16372=T
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
Properties=species:S:1:pos:R:3 -1712.33591635=T CC1OCCC11CO1=T Molecule=T pbc="F F F" 16373=T
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
Properties=species:S:1:pos:R:3 16374=T -1768.51746662=T Molecule=T CN1CCOC11CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16375=T -1712.55679969=T Molecule=T OC1CCOC11CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1587.91835891=T 16376=T Molecule=T pbc="F F F" OC1CCOC11CN1=T
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
Properties=species:S:1:pos:R:3 OC1CCOC11CO1=T 16377=T Molecule=T pbc="F F F" -1524.47966163=T
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
Properties=species:S:1:pos:R:3 16378=T -1484.13833289=T Molecule=T pbc="F F F" O=C1C2CCC2C1=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
Properties=species:S:1:pos:R:3 -1351.21990467=T pbc="F F F" Molecule=T 16379=T O=C1C2CCN2C1=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
Properties=species:S:1:pos:R:3 -1287.70527875=T 16380=T Molecule=T pbc="F F F" O=C1C2CCO2C1=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
Properties=species:S:1:pos:R:3 16381=T CC1=CCC2CC1C2 Molecule=T -1954.34937579=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCC2CC1O2 16382=T Molecule=T pbc="F F F" -1762.69041369=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16383=T Molecule=T CC1C2CCC2C1=O -1793.52246394=T
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 
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H       2.64615839      -1.87955425       1.13256332 
H       3.20788558      -0.66626699      -1.21285777 
H       2.67691071       0.72371133      -0.21913582 
16
Properties=species:S:1:pos:R:3 -1601.23348234=T CC1C2CCO2C1=O Molecule=T 16384=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16385=T -1659.76191802=T Molecule=T pbc="F F F" CC1N2CCC2C1=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
Properties=species:S:1:pos:R:3 -1677.18409092=T Molecule=T CN1C2CCC2C1=O pbc="F F F" 16386=T
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
Properties=species:S:1:pos:R:3 -1606.26799081=T OC1C2CCC2C1=O Molecule=T pbc="F F F" 16387=T
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
Properties=species:S:1:pos:R:3 16388=T OC1C2CCN2C1=O Molecule=T pbc="F F F" -1475.87277817=T
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
Properties=species:S:1:pos:R:3 16389=T -1411.70365986=T Molecule=T pbc="F F F" OC1C2CCO2C1=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
Properties=species:S:1:pos:R:3 CC1C2CCC2C1C=T -2091.77896958=T 16390=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2CCC2C1O=T 16391=T Molecule=T pbc="F F F" -1907.17948901=T
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
Properties=species:S:1:pos:R:3 16392=T CC1C2CCO2C1C=T Molecule=T pbc="F F F" -1904.21827182=T
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
Properties=species:S:1:pos:R:3 CC1C2CCO2C1O=T 16393=T -1720.24881076=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2CCC2C1O=T pbc="F F F" Molecule=T -1723.92789877=T 16394=T
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
Properties=species:S:1:pos:R:3 OC1C2CCO2C1O=T Molecule=T pbc="F F F" -1535.31047507=T 16395=T
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
Properties=species:S:1:pos:R:3 16396=T pbc="F F F" Molecule=T -1667.88502810=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1474.90578607=T Molecule=T 16397=T 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
Properties=species:S:1:pos:R:3 16398=T -1676.05206384=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1547.46470597=T 16399=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1485.57093701=T Molecule=T pbc="F F F" 16400=T 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
Properties=species:S:1:pos:R:3 -1799.56538013=T Molecule=T pbc="F F F" O=C1CCC2CC1C2 16401=T
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
Properties=species:S:1:pos:R:3 -1610.29471907=T 16402=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16403=T O=C1CCN2CC1C2 -1665.94539633=T
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
Properties=species:S:1:pos:R:3 16404=T Molecule=T pbc="F F F" O=C1CNC2CC1C2 -1671.71848344=T
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
Properties=species:S:1:pos:R:3 16405=T -1606.67524445=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16406=T -1693.77920634=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16407=T pbc="F F F" Molecule=T -1502.74336114=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1OCC2CC1C2 16408=T -1625.01797374=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1OCC2CC1N2 -1495.77361347=T 16409=T
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
Properties=species:S:1:pos:R:3 -1433.27116031=T pbc="F F F" Molecule=T 16410=T 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
Properties=species:S:1:pos:R:3 16411=T CC1=CCC2CC1C2 Molecule=T pbc="F F F" -1969.71645518=T
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
Properties=species:S:1:pos:R:3 -1780.47842461=T CC1=CCC2CC1O2 Molecule=T pbc="F F F" 16412=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1965.68094179=T Molecule=T CC1C=CC2CC1C2 16413=T
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
Properties=species:S:1:pos:R:3 16414=T CC1C=CC2CC1O2 Molecule=T pbc="F F F" -1777.19466756=T
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
Properties=species:S:1:pos:R:3 16415=T pbc="F F F" Molecule=T OC1C=CC2CC1C2 -1779.81765714=T
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
Properties=species:S:1:pos:R:3 -1591.91057416=T 16416=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16417=T Molecule=T CC1CCC2CC1C2=T pbc="F F F" -2098.50336105=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16418=T -1912.92747575=T CC1CCC2CC1O2=T
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
Properties=species:S:1:pos:R:3 16419=T Molecule=T pbc="F F F" CC1COC2CC1C2=T -1907.34577902=T
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
Properties=species:S:1:pos:R:3 16420=T Molecule=T CC1COC2CN1C2=T pbc="F F F" -1774.64446908=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16421=T CC1OCC2CC1C2=T -1909.20446207=T
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
Properties=species:S:1:pos:R:3 -1723.41710607=T CC1OCC2CC1O2=T Molecule=T pbc="F F F" 16422=T
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
Properties=species:S:1:pos:R:3 -1912.51143697=T Molecule=T pbc="F F F" OC1CCC2CC1C2=T 16423=T
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
Properties=species:S:1:pos:R:3 16424=T OC1CCC2CC1O2=T Molecule=T -1729.03080578=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16425=T OC1COC2CC1C2=T Molecule=T pbc="F F F" -1720.39062790=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16426=T Molecule=T CC12COC3C1CC23=T -1739.07723237=T
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
Properties=species:S:1:pos:R:3 -1544.60138027=T 16427=T Molecule=T pbc="F F F" CC12COC3C1OC23=T
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
Properties=species:S:1:pos:R:3 16428=T CC1C2C3CC2C13C=T Molecule=T pbc="F F F" -1924.51443809=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16429=T CC1C2C3CC2C13O=T -1739.48825108=T
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
Properties=species:S:1:pos:R:3 16430=T Molecule=T CC1C2C3CN2C13C=T pbc="F F F" -1795.53739685=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16431=T Molecule=T -1730.70939361=T CC1C2C3OC2C13C=T
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
Properties=species:S:1:pos:R:3 -1543.69902165=T 16432=T CC1C2C3OC2C13O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16433=T CC1N2C3CC2C13C=T Molecule=T -1795.79404822=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1N2C3CC2C13O=T -1612.35608767=T Molecule=T pbc="F F F" 16434=T
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
Properties=species:S:1:pos:R:3 -1792.59123989=T Molecule=T pbc="F F F" 16435=T CN1C2C3CC2C13C=T
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
Properties=species:S:1:pos:R:3 -1663.41590566=T CN1C2C3NC2C13C=T Molecule=T 16436=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16437=T CN1C2C3OC2C13C=T Molecule=T pbc="F F F" -1597.06556444=T
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
Properties=species:S:1:pos:R:3 OC1C2C3CC2C13O=T 16438=T Molecule=T -1553.67328466=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16439=T OC1C2C3NC2C13O=T Molecule=T pbc="F F F" -1423.65395019=T
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
Properties=species:S:1:pos:R:3 16440=T Molecule=T pbc="F F F" OC1C2C3OC2C13O=T -1357.79369387=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16441=T Molecule=T CC12CC1C1CCC21=T -1935.06663732=T
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
Properties=species:S:1:pos:R:3 16442=T CC12CC1C1COC21=T -1747.84165713=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1747.82973445=T 16443=T CC12CC1C1OCC21=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CN1C1COC21=T Molecule=T pbc="F F F" 16444=T -1621.69091854=T
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
Properties=species:S:1:pos:R:3 -1621.63946276=T CC12NC1C1COC21=T Molecule=T pbc="F F F" 16445=T
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
Properties=species:S:1:pos:R:3 16446=T -1621.57859434=T Molecule=T pbc="F F F" CC12NC1C1OCC21=T
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
Properties=species:S:1:pos:R:3 CC12OC1C1CCC21=T Molecule=T 16447=T pbc="F F F" -1751.82508724=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16448=T Molecule=T -1561.10111425=T CC12OC1C1COC21=T
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
Properties=species:S:1:pos:R:3 -1560.96243465=T 16449=T Molecule=T pbc="F F F" CC12OC1C1OCC21=T
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
Properties=species:S:1:pos:R:3 16450=T OC12CC1C1CCC21=T Molecule=T pbc="F F F" -1747.46013137=T
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
Properties=species:S:1:pos:R:3 16451=T pbc="F F F" Molecule=T -1559.97222471=T OC12CC1C1COC21=T
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C      -0.52788724      -1.78089606       1.13588425 
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O       1.57573749      -1.84741638       0.69966305 
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H       0.39434384      -3.38197250      -0.18390675 
H       1.01456945      -0.25759861       2.01622827 
16
Properties=species:S:1:pos:R:3 16452=T -1559.88625591=T Molecule=T pbc="F F F" OC12CC1C1OCC21=T
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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 
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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
Properties=species:S:1:pos:R:3 16453=T Molecule=T pbc="F F F" -1620.12716494=T OC12CC1N1CCC21=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" CC12C=CC3C1CC23 Molecule=T 16454=T -1803.78098874=T
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
Properties=species:S:1:pos:R:3 16455=T CC12C=CC3C1CN23 Molecule=T pbc="F F F" -1672.39242861=T
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
Properties=species:S:1:pos:R:3 CC12C=CC3C1OC23 Molecule=T -1609.56492556=T pbc="F F F" 16456=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1618.66130282=T 16457=T 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
Properties=species:S:1:pos:R:3 16458=T OC12C=CC3C1NC23 Molecule=T pbc="F F F" -1491.87866219=T
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
Properties=species:S:1:pos:R:3 16459=T Molecule=T pbc="F F F" -1420.81070479=T 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
Properties=species:S:1:pos:R:3 16460=T -1948.82854749=T Molecule=T pbc="F F F" CC12CCC3C1CC23=T
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
Properties=species:S:1:pos:R:3 16461=T CC12CCC3C1OC23=T -1754.55161588=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1818.60652746=T 16462=T Molecule=T CC12CCN3C1CC23=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12COC3C1CC23=T 16463=T Molecule=T pbc="F F F" -1760.11009476=T
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
Properties=species:S:1:pos:R:3 16464=T -1630.94103562=T Molecule=T CC12COC3C1NC23=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1563.78120719=T Molecule=T 16465=T CC12COC3C1OC23=T
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
Properties=species:S:1:pos:R:3 CC12OCC3C1CC23=T -1762.24739201=T Molecule=T pbc="F F F" 16466=T
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 
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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
Properties=species:S:1:pos:R:3 -1565.93858474=T Molecule=T pbc="F F F" CC12OCC3C1OC23=T 16467=T
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 
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H      -0.28050470       1.91421777       0.88197538 
H      -0.36119876      -2.50741602      -1.58144448 
H       1.34082233      -2.47170125      -1.05699094 
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H       1.58787044      -0.72002480       1.70393630 
H      -2.18564454      -0.79919600       0.54116590 
18
Properties=species:S:1:pos:R:3 16468=T OC12CCC3C1CC23=T Molecule=T -1764.11172264=T pbc="F F F"
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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 
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H       1.98491836      -0.45033608       0.86162005 
H       0.68634632      -0.43724498       2.06104720 
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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
Properties=species:S:1:pos:R:3 16469=T Molecule=T pbc="F F F" OC12CCC3C1OC23=T -1570.51626632=T
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
Properties=species:S:1:pos:R:3 OC12CCN3C1CC23=T -1633.58159546=T Molecule=T pbc="F F F" 16470=T
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
Properties=species:S:1:pos:R:3 -1573.57035490=T pbc="F F F" Molecule=T OC12COC3C1CC23=T 16471=T
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
Properties=species:S:1:pos:R:3 OC12COC3C1NC23=T Molecule=T 16472=T pbc="F F F" -1446.00583748=T
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
Properties=species:S:1:pos:R:3 -1377.55208452=T 16473=T OC12COC3C1OC23=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16474=T Molecule=T CC12C3CCN13C2=O pbc="F F F" -1514.11508774=T
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
Properties=species:S:1:pos:R:3 CC12C3CCC13C2=O 16475=T Molecule=T pbc="F F F" -1641.66642746=T
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
Properties=species:S:1:pos:R:3 16476=T Molecule=T -1521.75501552=T pbc="F F F" CC12C3CCN13C2=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
Properties=species:S:1:pos:R:3 16477=T -1514.19289891=T CC12C3CNC13C2=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12C3OCC13C2=O Molecule=T -1443.84406736=T pbc="F F F" 16478=T
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
Properties=species:S:1:pos:R:3 OC12C3CCC13C2=O pbc="F F F" Molecule=T -1451.07234893=T 16479=T
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
Properties=species:S:1:pos:R:3 -1378.00263632=T Molecule=T pbc="F F F" 16480=T OC12C3CNC13C2=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
Properties=species:S:1:pos:R:3 -1323.76322786=T Molecule=T OC12C3CNC13C2=O pbc="F F F" 16481=T
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
Properties=species:S:1:pos:R:3 OC12C3NCC13C2=O 16482=T Molecule=T pbc="F F F" -1318.00771101=T
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
Properties=species:S:1:pos:R:3 -1252.62373438=T OC12C3OCC13C2=O 16483=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC12C3CCN13C2O=T 16484=T Molecule=T -1626.97392076=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1755.49413510=T 16485=T Molecule=T CC12C3CCC13C2O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16486=T CC12C3CCC1ON23=T Molecule=T pbc="F F F" -1637.15024181=T
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
Properties=species:S:1:pos:R:3 16487=T pbc="F F F" Molecule=T -1564.67854573=T CC12C3OCC13C2O=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1C2CC3C2C13C=T Molecule=T -1938.98668897=T 16488=T
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 
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C       0.19331892      -0.69844874       2.60923313 
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H       2.94642360      -0.89651042       1.72296129 
H       1.18885387      -2.80413766       0.40855970 
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H       0.22373600       0.27622902       3.11092556 
H      -0.84786596      -1.04186394       2.61324661 
18
Properties=species:S:1:pos:R:3 -1750.79848175=T Molecule=T pbc="F F F" CC1C2CC3C2C13O=T 16489=T
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 
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H      -0.35458739       1.95677363      -1.05649379 
H      -0.74803462       1.98694396       0.66436278 
H      -0.91008469      -0.34441702      -0.18402909 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16490=T -1821.98629346=T CC1C2CC3N2C13C=T
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 
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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
Properties=species:S:1:pos:R:3 16491=T Molecule=T -1814.11857974=T pbc="F F F" CC1C2CN3C2C13C=T
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
Properties=species:S:1:pos:R:3 -1746.63997650=T Molecule=T pbc="F F F" CC1C2OC3C2C13C=T 16492=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1557.79853191=T Molecule=T CC1C2OC3C2C13O=T 16493=T
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 
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H       2.97735670      -0.80940618       1.59718178 
H       1.12956600      -2.84027278       0.41238040 
H       0.44404636       0.02299594       2.99804838 
19
Properties=species:S:1:pos:R:3 16494=T CC1N2CC3C2C13C=T -1806.87084537=T pbc="F F F" Molecule=T
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 
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H      -0.93753654       1.91650064       0.51565809 
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H       3.21160343      -0.45394854      -1.05086285 
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H       0.22676543       0.20594070       3.17886112 
H      -0.79959182      -1.12891563       2.63078342 
17
Properties=species:S:1:pos:R:3 16495=T -1618.21263355=T Molecule=T pbc="F F F" CC1N2CC3C2C13O=T
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 
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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
Properties=species:S:1:pos:R:3 -1567.21682153=T OC1C2CC3C2C13O=T 16496=T Molecule=T pbc="F F F"
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 
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H       0.65802565      -0.29949046      -0.70403852 
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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
Properties=species:S:1:pos:R:3 -1375.17696118=T 16497=T Molecule=T pbc="F F F" OC1C2OC3C2C13O=T
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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 
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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
Properties=species:S:1:pos:R:3 CC12CC1C1CC2C1=T Molecule=T 16498=T pbc="F F F" -1944.12222647=T
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
Properties=species:S:1:pos:R:3 -1753.95924694=T 16499=T Molecule=T pbc="F F F" CC12CC1C1CC2O1=T
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
Properties=species:S:1:pos:R:3 -1819.05770677=T Molecule=T CC12CN1C1CC2C1=T pbc="F F F" 16500=T
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
Properties=species:S:1:pos:R:3 -1630.45910835=T Molecule=T pbc="F F F" 16501=T CC12NC1C1CC2O1=T
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 
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H       0.72411946      -2.90256157      -1.74756806 
H      -0.70638881      -2.60378431      -0.67083235 
H       0.42443420      -0.31551786      -2.23913957 
18
Properties=species:S:1:pos:R:3 CC12OC1C1CC2C1=T Molecule=T 16502=T pbc="F F F" -1760.93903477=T
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 
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H       2.42066897      -0.22714577      -1.15671988 
H       2.08736492      -1.61227727      -2.24814509 
16
Properties=species:S:1:pos:R:3 CC12OC1C1CC2O1=T 16503=T Molecule=T pbc="F F F" -1568.49129326=T
C      -0.04896488       1.47716968       0.03473199 
C       0.07004445      -0.01428489      -0.00614181 
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C       0.23682272      -2.25867157      -0.98350692 
C       0.56153803      -0.77790279      -1.27402135 
O       1.95547684      -1.05723479      -0.88602963 
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H       0.45992430      -0.30104515      -2.24853957 
18
Properties=species:S:1:pos:R:3 -1756.62804471=T OC12CC1C1CC2C1=T 16504=T Molecule=T pbc="F F F"
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 
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C       0.68977139      -2.29021196       0.75288291 
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C      -0.21296906      -1.00697641       2.17529465 
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H      -0.81418010      -0.14093248       2.46259905 
H       0.16063400      -1.53171345       3.05904380 
16
Properties=species:S:1:pos:R:3 OC12CC1C1CC2O1=T 16505=T -1564.74819928=T Molecule=T pbc="F F F"
O      -0.23949587       1.32781138       0.12593404 
C      -0.06431226      -0.04649731       0.01482901 
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18
Properties=species:S:1:pos:R:3 16506=T CC12C=CC3CC1C23 Molecule=T -1821.29164048=T pbc="F F F"
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Properties=species:S:1:pos:R:3 16507=T CC12C=CC3CC1N23 Molecule=T pbc="F F F" -1700.58517404=T
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16
Properties=species:S:1:pos:R:3 -1628.67196138=T CC12C=CC3OC1C23 Molecule=T pbc="F F F" 16508=T
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16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1632.72253500=T 16509=T OC12C=CC3CC1C23
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14
Properties=species:S:1:pos:R:3 16510=T -1439.40130032=T Molecule=T pbc="F F F" OC12C=CC3OC1C23
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18
Properties=species:S:1:pos:R:3 16511=T CC12CC=C3CC1C23 Molecule=T pbc="F F F" -1775.45834886=T
C       0.12748733       1.46246339       0.06290052 
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17
Properties=species:S:1:pos:R:3 16512=T Molecule=T -1648.17746571=T pbc="F F F" CC12CC=C3CN1C23
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15
Properties=species:S:1:pos:R:3 -1456.54862407=T CC12CN=C3OC1C23 16513=T Molecule=T pbc="F F F"
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15
Properties=species:S:1:pos:R:3 16514=T -1400.29365519=T Molecule=T NC12CN=C3NC1C23 pbc="F F F"
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16
Properties=species:S:1:pos:R:3 -1588.97445735=T OC12CC=C3CC1C23 Molecule=T 16515=T pbc="F F F"
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C      -1.36333951      -0.62878802      -0.14057536 
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14
Properties=species:S:1:pos:R:3 -1335.34454262=T pbc="F F F" Molecule=T OC12CN=C3NC1C23 16516=T
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13
Properties=species:S:1:pos:R:3 -1269.66187148=T Molecule=T pbc="F F F" OC12CN=C3OC1C23 16517=T
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20
Properties=species:S:1:pos:R:3 16518=T -1959.14605818=T Molecule=T pbc="F F F" CC12CCC3CC1C23=T
C      -0.02996196       1.45418133       0.04051883 
C       0.00039835      -0.05458736      -0.02184412 
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18
Properties=species:S:1:pos:R:3 16519=T CC12CCC3OC1C23=T Molecule=T -1768.05875720=T pbc="F F F"
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O      -0.07651934      -2.20178119       1.07958310 
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18
Properties=species:S:1:pos:R:3 16520=T -1769.64761118=T Molecule=T CC12COC3CC1C23=T pbc="F F F"
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C       0.99329650      -0.74971694      -0.95563697 
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17
Properties=species:S:1:pos:R:3 16521=T -1643.11220928=T Molecule=T pbc="F F F" CC12COC3CN1C23=T
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18
Properties=species:S:1:pos:R:3 -1770.18287675=T 16522=T Molecule=T CC12OCC3CC1C23=T pbc="F F F"
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16
Properties=species:S:1:pos:R:3 16523=T -1575.96932360=T Molecule=T pbc="F F F" CC12OCC3OC1C23=T
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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
Properties=species:S:1:pos:R:3 -1770.84929181=T Molecule=T OC12CCC3CC1C23=T pbc="F F F" 16524=T
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
Properties=species:S:1:pos:R:3 16525=T pbc="F F F" Molecule=T OC12CCC3OC1C23=T -1579.08553563=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC12CCN3CC1C23=T -1639.85920019=T 16526=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC12COC3CC1C23=T 16527=T -1580.12845637=T
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
Properties=species:S:1:pos:R:3 16528=T CC1CCC2CCC12=T Molecule=T pbc="F F F" -2079.21811254=T
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
Properties=species:S:1:pos:R:3 16529=T pbc="F F F" Molecule=T CC1CCC2OCC12=T -1893.25066133=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16530=T Molecule=T -1894.63996729=T CC1COC2CCC12=T
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
Properties=species:S:1:pos:R:3 -1708.30040296=T CC1COC2COC12=T 16531=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16532=T CC1COC2OCC12=T -1709.96581309=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16533=T Molecule=T -1767.48207600=T pbc="F F F" CC1C2OCC2N1C=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC1COC2CCC12=T Molecule=T -1711.42791015=T 16534=T
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
Properties=species:S:1:pos:R:3 -1521.39984516=T Molecule=T pbc="F F F" OC1COC2OCC12=T 16535=T
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
Properties=species:S:1:pos:R:3 -1782.45570695=T 16536=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1667.03098771=T Molecule=T 16537=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 16538=T Molecule=T CC1C2COC2C1=O -1589.79712226=T
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
Properties=species:S:1:pos:R:3 -1594.24239934=T CC1C2OCC2C1=O 16539=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1N2CCC2C1=O -1652.89006183=T 16540=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1676.74169674=T 16541=T Molecule=T CN1C2CCC2C1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1530.56713099=T 16542=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16543=T -1483.02387607=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1C2CCC2C1=O -1594.97282036=T Molecule=T pbc="F F F" 16544=T
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
Properties=species:S:1:pos:R:3 OC1C2CCN2C1=O pbc="F F F" Molecule=T -1478.45623465=T 16545=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16546=T OC1C2COC2C1=O -1401.36481385=T
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
Properties=species:S:1:pos:R:3 16547=T pbc="F F F" Molecule=T -1405.70341432=T 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
Properties=species:S:1:pos:R:3 16548=T -1847.19585887=T C1C2CC=CC1C=C2 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1549.78711852=T 16549=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1657.46962593=T 16550=T Molecule=T C1C=CC2OC1C=C2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1981.32287032=T Molecule=T 16551=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1790.03476632=T Molecule=T pbc="F F F" 16552=T 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
Properties=species:S:1:pos:R:3 C1C2COCC1C=C2 -1789.13680027=T Molecule=T pbc="F F F" 16553=T
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
Properties=species:S:1:pos:R:3 16554=T Molecule=T -1601.76435535=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1794.15938606=T 16555=T C1CC2OCC1C=C2 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1605.93603830=T 16556=T Molecule=T pbc="F F F" C1CC2OCO1C=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
Properties=species:S:1:pos:R:3 -1600.36689176=T 16557=T Molecule=T C1OCC2OC1C=C2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 16558=T -1985.27555247=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1690.49858683=T C1CC2CC1OC=N2 Molecule=T 16559=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1798.45782592=T C1CC2OC1CC=C2 Molecule=T 16560=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16561=T -1797.66841901=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1795.71247199=T C1OC2CC1CC=C2 Molecule=T pbc="F F F" 16562=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1505.34376038=T Molecule=T C1OC2CC1N=CO2 16563=T
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
Properties=species:S:1:pos:R:3 -1612.46652934=T 16564=T Molecule=T C1OC2CC=CC1O2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 16565=T -1610.87704786=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 C1CC2CC1CCC2=T 16566=T Molecule=T pbc="F F F" -2118.13436728=T
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
Properties=species:S:1:pos:R:3 -1928.44954997=T 16567=T Molecule=T pbc="F F F" C1CC2CC1CCO2=T
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
Properties=species:S:1:pos:R:3 -1927.97954538=T pbc="F F F" Molecule=T 16568=T C1CC2CC1COC2=T
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
Properties=species:S:1:pos:R:3 16569=T C1CC2CC1OCO2=T Molecule=T pbc="F F F" -1742.05664733=T
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
Properties=species:S:1:pos:R:3 -1933.13265314=T C1CC2CCCC1O2=T Molecule=T pbc="F F F" 16570=T
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
Properties=species:S:1:pos:R:3 -1741.48059364=T Molecule=T pbc="F F F" C1CC2COCC1O2=T 16571=T
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
Properties=species:S:1:pos:R:3 16572=T C1CC2OC1CCO2=T Molecule=T pbc="F F F" -1746.60860102=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C1OC2CC1CCC2=T Molecule=T 16573=T -1930.69101379=T
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
Properties=species:S:1:pos:R:3 16574=T Molecule=T C1OC2CC1CCO2=T pbc="F F F" -1745.34605197=T
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
Properties=species:S:1:pos:R:3 C1OC2CC1COC2=T 16575=T Molecule=T -1738.52816159=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16576=T -1740.04422447=T C1OC2CC1OCC2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16577=T Molecule=T pbc="F F F" C1OC2CCCC1O2=T -1747.65779685=T
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
Properties=species:S:1:pos:R:3 -1553.90044309=T C1OC2COCC1O2=T Molecule=T pbc="F F F" 16578=T
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
Properties=species:S:1:pos:R:3 -1661.81889406=T Molecule=T CC1C2CCC=ON12=T pbc="F F F" 16579=T
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
Properties=species:S:1:pos:R:3 CC1C2CN2CC1=O Molecule=T pbc="F F F" -1650.90273934=T 16580=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1C2COC=NN12=T Molecule=T -1525.95619142=T 16581=T
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
Properties=species:S:1:pos:R:3 CC1C2COC=ON12=T Molecule=T 16582=T pbc="F F F" -1474.48472722=T
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
Properties=species:S:1:pos:R:3 16583=T CC1C2COC2C1=O -1596.20838651=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1783.04368332=T CC1C2C1C=OC2C=T 16584=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16585=T -1594.03092865=T Molecule=T pbc="F F F" CC1C2C1C=OC2O=T
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
Properties=species:S:1:pos:R:3 16586=T CC1C2C1C=ON2C=T Molecule=T pbc="F F F" -1667.53550532=T
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
Properties=species:S:1:pos:R:3 16587=T Molecule=T CC1C2N1CCC2=O pbc="F F F" -1656.73983242=T
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
Properties=species:S:1:pos:R:3 CN1C2COC2C1=O -1480.81127769=T Molecule=T pbc="F F F" 16588=T
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
Properties=species:S:1:pos:R:3 CN1C2C1C=OC2O=T Molecule=T pbc="F F F" 16589=T -1461.28632056=T
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
Properties=species:S:1:pos:R:3 16590=T OC1C2C1C=OC2O=T Molecule=T pbc="F F F" -1407.59221782=T
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 
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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
Properties=species:S:1:pos:R:3 16591=T Molecule=T pbc="F F F" -1763.56892695=T CC1C2CC1ON2C=T
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
Properties=species:S:1:pos:R:3 -1766.01056629=T 16592=T Molecule=T pbc="F F F" CC1C2COCCN12=T
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
Properties=species:S:1:pos:R:3 CC1C2COC2C1C=T 16593=T Molecule=T pbc="F F F" -1892.67021507=T
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
Properties=species:S:1:pos:R:3 CC1C2COC2C1O=T 16594=T Molecule=T pbc="F F F" -1710.69497909=T
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
Properties=species:S:1:pos:R:3 CC1C2C1CCC2C=T pbc="F F F" Molecule=T 16595=T -2079.37247987=T
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
Properties=species:S:1:pos:R:3 CC1C2C1COC2C=T Molecule=T pbc="F F F" 16596=T -1893.46275953=T
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
Properties=species:S:1:pos:R:3 CC1C2C1COC2O=T Molecule=T pbc="F F F" -1708.84759121=T 16597=T
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
Properties=species:S:1:pos:R:3 16598=T Molecule=T CN1C2C1COC2O=T pbc="F F F" -1578.31558151=T
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
Properties=species:S:1:pos:R:3 -1522.92532068=T 16599=T OC1C2C1COC2O=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 16600=T Molecule=T -1428.73928693=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 N=C1NC2CC2C1=O Molecule=T 16601=T pbc="F F F" -1436.28508829=T
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
Properties=species:S:1:pos:R:3 -1369.57769419=T Molecule=T pbc="F F F" 16602=T 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
Properties=species:S:1:pos:R:3 -1493.40225518=T Molecule=T pbc="F F F" O=C1CC2CC2C1=O 16603=T
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
Properties=species:S:1:pos:R:3 16604=T -1370.05962146=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16605=T pbc="F F F" Molecule=T -1366.53866583=T 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
Properties=species:S:1:pos:R:3 -1302.50948214=T 16606=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1362.34439254=T 16607=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16608=T pbc="F F F" Molecule=T -1385.75237826=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1316.66044818=T Molecule=T 16609=T 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
Properties=species:S:1:pos:R:3 CC1=CCC2CC2C1 -1973.76577378=T Molecule=T pbc="F F F" 16610=T
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
Properties=species:S:1:pos:R:3 -1848.21869930=T CC1=CCC2NC2C1 16611=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16612=T CC1=CCC2OC2C1 -1786.17872063=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 16613=T CC1=CC2CC2C1=O Molecule=T -1674.62385228=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC2CN2C1=O Molecule=T -1554.00649219=T pbc="F F F" 16614=T
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
Properties=species:S:1:pos:R:3 CC1=CC2NC2C1=O -1545.22700721=T Molecule=T pbc="F F F" 16615=T
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
Properties=species:S:1:pos:R:3 CC1=CC2OC2C1=O pbc="F F F" Molecule=T 16616=T -1480.06265889=T
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
Properties=species:S:1:pos:R:3 -1444.87067285=T 16617=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1=CC2CC2C1O 16618=T Molecule=T -1784.00565534=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1660.18736944=T 16619=T CC1=CC2NC2C1O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CC2OC2C1O -1596.64701563=T Molecule=T pbc="F F F" 16620=T
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
Properties=species:S:1:pos:R:3 -1970.09296086=T Molecule=T pbc="F F F" CC1C2CC2C=C1C 16621=T
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
Properties=species:S:1:pos:R:3 16622=T Molecule=T pbc="F F F" -1844.93870731=T 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
Properties=species:S:1:pos:R:3 CC1C2OC2C=C1C -1783.03678072=T Molecule=T 16623=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2CC2CC1=O 16624=T Molecule=T pbc="F F F" -1801.67443946=T
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
Properties=species:S:1:pos:R:3 16625=T Molecule=T -1694.23603323=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16626=T CC1C2CC2OC1=N -1676.91300683=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1626.60871024=T 16627=T CC1C2CC2OC1=O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1672.90824140=T Molecule=T pbc="F F F" 16628=T 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
Properties=species:S:1:pos:R:3 -1678.54139390=T Molecule=T CC1C2NC2CC1=O pbc="F F F" 16629=T
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
Properties=species:S:1:pos:R:3 CC1C2OC2CC1=O pbc="F F F" Molecule=T 16630=T -1616.19707313=T
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 
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H       0.92506195      -2.70008280       1.16239614 
H       2.48503768      -1.87527981       1.26765550 
17
Properties=species:S:1:pos:R:3 16631=T -1674.04152350=T Molecule=T pbc="F F F" CC1N2CC2CC1=O
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C       0.09820749       0.10616359       0.00511753 
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C       1.58198093      -1.62302124      -0.73341950 
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H       2.48723667      -1.86744935       1.26554691 
17
Properties=species:S:1:pos:R:3 CN1C2CC2CC1=O Molecule=T -1692.28761633=T pbc="F F F" 16632=T
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C      -1.44818714      -1.63387448      -1.22103781 
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H       1.18696914      -2.70349663       0.89308125 
H       1.27308611      -2.72052392      -0.86535899 
16
Properties=species:S:1:pos:R:3 pbc="F F F" -1576.90243019=T Molecule=T CN1C2CC2NC1=O 16633=T
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C      -1.17147930      -0.90554844       0.13672406 
C      -1.35563581      -1.68401413      -1.15419214 
C      -0.61339377      -2.29876668       0.02218827 
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C       1.15144131      -0.77207580       0.09134975 
O       2.26609262      -0.31535550      -0.04390606 
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H      -2.02239618      -0.66244086       0.76397835 
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H      -1.04151985      -3.13780097       0.55806343 
H       1.45349724      -2.76548508      -0.30796039 
15
Properties=species:S:1:pos:R:3 16634=T Molecule=T -1510.22829408=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16635=T -1502.81803476=T Molecule=T NC1C2CC2OC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2CC2CC1=O -1614.70673815=T 16636=T Molecule=T pbc="F F F"
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 
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H      -1.96089317      -0.65171650       0.89770857 
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H       0.64833776      -2.65596835      -1.11339830 
H       0.08426636      -2.03145175      -2.66735403 
15
Properties=species:S:1:pos:R:3 OC1C2CC2NC1=O 16637=T Molecule=T pbc="F F F" -1507.05058613=T
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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 
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C       0.64348534      -0.43434461      -1.25376402 
O       1.68252674       0.03232435      -1.67188458 
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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
Properties=species:S:1:pos:R:3 OC1C2CC2OC1=N -1489.91142001=T Molecule=T 16638=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1438.14565387=T 16639=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16640=T -1484.45397015=T Molecule=T OC1C2CN2CC1=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 16641=T Molecule=T pbc="F F F" -1489.01784652=T 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
Properties=species:S:1:pos:R:3 OC1C2OC2CC1=O 16642=T Molecule=T pbc="F F F" -1427.08830952=T
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
Properties=species:S:1:pos:R:3 CC1CC2CC2C1=O 16643=T -1800.93523330=T pbc="F F F" Molecule=T
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 
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H      -1.02994378       0.14293959       0.06963811 
H      -0.46371260      -1.22115015      -1.69717928 
H       0.95527009      -0.23153135      -2.01259420 
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H       3.37625472      -2.27556891       0.04588790 
H       2.90837654      -0.51966209      -0.05392565 
H       1.35591242      -2.75935333       1.45493658 
17
Properties=species:S:1:pos:R:3 16644=T CC1CC2CN2C1=O Molecule=T pbc="F F F" -1679.88112662=T
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 
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H       3.90339544      -1.60428396       0.37118165 
H       3.30854891       0.12031300       0.22711016 
17
Properties=species:S:1:pos:R:3 CC1CC2NC2C1=O -1675.49860048=T Molecule=T 16645=T pbc="F F F"
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C       0.00631691       0.08000114      -0.00950857 
C       0.34021161      -0.83068508      -1.22235837 
C       1.30532350      -1.88599754      -0.69521012 
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C       1.34475812      -1.83439449       0.79239467 
C       0.42751382      -0.72943639       1.23432558 
O       0.03940742      -0.53842379       2.35932101 
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H       3.22832283      -1.96987105       0.00195671 
H       1.51340231      -2.69070828       1.43416441 
16
Properties=species:S:1:pos:R:3 CC1CC2OC2C1=O -1612.63721192=T Molecule=T pbc="F F F" 16646=T
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 
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H       1.60447760      -2.72260444      -1.24202231 
H       1.71530969      -2.59225942       1.42650107 
17
Properties=species:S:1:pos:R:3 -1671.72664107=T Molecule=T CC1CN2CC2C1=O pbc="F F F" 16647=T
C       0.49389504       1.54411111      -0.01542555 
C       0.07051953       0.06944169      -0.01215929 
C       0.51189105      -0.79593058      -1.21713055 
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C       2.58915431      -1.46203367      -0.10267001 
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O       0.34860037      -0.41866456       2.36950298 
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H       2.85487466      -0.40894908      -0.16767143 
H       1.41965066      -2.76827159       1.31308268 
16
Properties=species:S:1:pos:R:3 16648=T -1610.09768110=T Molecule=T pbc="F F F" 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 
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H       2.91612818      -0.62507670      -0.28581847 
H       1.37643758      -2.73464944       1.44003671 
17
Properties=species:S:1:pos:R:3 16649=T Molecule=T -1693.42780103=T pbc="F F F" CN1CC2CC2C1=O
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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 
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H       0.07690132      -2.03672255      -2.09626377 
H       1.40860644      -2.90254155       0.58515716 
16
Properties=species:S:1:pos:R:3 CN1CC2CN2C1=O -1568.68456618=T Molecule=T pbc="F F F" 16650=T
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 
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H      -0.57014226       1.77186646      -0.87520555 
H      -0.54901222       1.77568369       0.90358761 
H      -1.76026326      -0.73114009       0.99789465 
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H       0.40772254      -3.67736233      -1.41647799 
H       0.26669969      -1.95034141      -2.01741423 
16
Properties=species:S:1:pos:R:3 CN1CC2NC2C1=O -1566.27618484=T Molecule=T pbc="F F F" 16651=T
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 
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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
Properties=species:S:1:pos:R:3 pbc="F F F" -1502.52122279=T Molecule=T 16652=T 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
Properties=species:S:1:pos:R:3 OC1CC2CC2C1=O 16653=T -1614.17523763=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16654=T Molecule=T -1493.34766186=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16655=T Molecule=T -1486.26684501=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16656=T -1423.07224891=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16657=T -1484.64347801=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1COCC2CN12=T Molecule=T -1788.43398966=T pbc="F F F" 16658=T
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
Properties=species:S:1:pos:R:3 -1914.32368431=T CC1C2CC2CC1O=T Molecule=T pbc="F F F" 16659=T
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
Properties=species:S:1:pos:R:3 -1787.32831798=T 16660=T Molecule=T CC1C2CN2CC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2NC2CC1O=T Molecule=T 16661=T pbc="F F F" -1795.30396333=T
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
Properties=species:S:1:pos:R:3 16662=T -1732.77389976=T Molecule=T pbc="F F F" CC1C2OC2CC1O=T
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
Properties=species:S:1:pos:R:3 16663=T CC1CC2CC2C1C=T Molecule=T pbc="F F F" -2095.66137067=T
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
Properties=species:S:1:pos:R:3 -1911.75089549=T pbc="F F F" Molecule=T CC1CC2CC2C1O=T 16664=T
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
Properties=species:S:1:pos:R:3 -1791.31112058=T Molecule=T CC1CC2NC2C1O=T pbc="F F F" 16665=T
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
Properties=species:S:1:pos:R:3 16666=T Molecule=T pbc="F F F" CC1CC2OC2C1C=T -1911.88643754=T
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
Properties=species:S:1:pos:R:3 -1728.35937064=T Molecule=T CC1CC2OC2C1O=T pbc="F F F" 16667=T
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
Properties=species:S:1:pos:R:3 CC1CN2CC2C1O=T 16668=T -1784.33698034=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1907.98897622=T 16669=T Molecule=T pbc="F F F" CC1OC2CC2C1C=T
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
Properties=species:S:1:pos:R:3 16670=T -1723.46542430=T Molecule=T CC1OC2CC2C1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16671=T -1729.42425421=T Molecule=T OC1CC2CC2C1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1610.93289620=T OC1CC2NC2C1O=T 16672=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16673=T Molecule=T OC1CC2OC2C1O=T -1547.56636251=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1602.23812500=T 16674=T OC1CN2CC2C1O=T
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
Properties=species:S:1:pos:R:3 16675=T -1654.47326822=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1527.99057711=T CC1=CC2NC1C2=O Molecule=T pbc="F F F" 16676=T
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
Properties=species:S:1:pos:R:3 CC1=CC2OC1C2=O pbc="F F F" Molecule=T -1462.04121445=T 16677=T
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
Properties=species:S:1:pos:R:3 16678=T -1601.25105260=T CC1C2CC=OC1O2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 16679=T Molecule=T -1667.78839164=T pbc="F F F" CC1C2CC1C=NO2=T
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
Properties=species:S:1:pos:R:3 CC1C2CC1C=OC2=T 16680=T -1792.69603397=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16681=T -1678.71835157=T CC1C2CC1C=ON2=T
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
Properties=species:S:1:pos:R:3 CC1C2CC1C=OO2=T -1616.92184657=T Molecule=T pbc="F F F" 16682=T
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
Properties=species:S:1:pos:R:3 -1659.40800268=T CC1C2CN1CC2=O Molecule=T pbc="F F F" 16683=T
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
Properties=species:S:1:pos:R:3 16684=T -1658.07266253=T Molecule=T pbc="F F F" CN1C2CC1C=OC2=T
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
Properties=species:S:1:pos:R:3 16685=T OC1C2CC=OC1N2=T Molecule=T pbc="F F F" -1479.93841201=T
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
Properties=species:S:1:pos:R:3 OC1C2CC=OC1O2=T 16686=T Molecule=T -1415.88036289=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1480.97631268=T OC1C2CC1C=NO2=T 16687=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16688=T -1606.43490833=T OC1C2CC1C=OC2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1492.67120665=T OC1C2CC1C=ON2=T Molecule=T 16689=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2CC1C=OO2=T -1430.14051557=T 16690=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CC2CC1C2O 16691=T Molecule=T pbc="F F F" -1765.97668078=T
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
Properties=species:S:1:pos:R:3 16692=T CC1=CC2NC1C2O -1644.43813679=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 16693=T -1577.72760514=T CC1=CC2OC1C2O pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1950.15447499=T CC1C2CC1CC=C2 Molecule=T pbc="F F F" 16694=T
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
Properties=species:S:1:pos:R:3 -1760.31654537=T Molecule=T pbc="F F F" 16695=T CC1C2OC1CC=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
Properties=species:S:1:pos:R:3 -1902.49262078=T pbc="F F F" Molecule=T 16696=T CC1C2CCCC1O2=T
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
Properties=species:S:1:pos:R:3 16697=T CC1C2CCOC1O2=T Molecule=T pbc="F F F" -1717.40431033=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16698=T Molecule=T -2092.25273923=T CC1C2CC1CCC2=T
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
Properties=species:S:1:pos:R:3 -1903.10695256=T 16699=T Molecule=T CC1C2CC1CCO2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2CC1COC2=T Molecule=T 16700=T pbc="F F F" -1906.52876169=T
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
Properties=species:S:1:pos:R:3 16701=T CC1CC2CC1C2O=T -1905.16392859=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1718.76977094=T Molecule=T pbc="F F F" CC1CC2OC1C2O=T 16702=T
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
Properties=species:S:1:pos:R:3 -1716.52014949=T pbc="F F F" Molecule=T CC1OC2CC1C2O=T 16703=T
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
Properties=species:S:1:pos:R:3 16704=T pbc="F F F" Molecule=T OC1C2CCOC1O2=T -1535.50751304=T
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
Properties=species:S:1:pos:R:3 16705=T -1720.15970441=T Molecule=T pbc="F F F" OC1C2CC1COC2=T
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
Properties=species:S:1:pos:R:3 CC1CC2CC1C2=O 16706=T Molecule=T pbc="F F F" -1791.94741518=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16707=T Molecule=T CC1CC2NC1C2=O -1663.96309392=T
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
Properties=species:S:1:pos:R:3 CC1CC2OC1C2=O -1599.78017041=T Molecule=T 16708=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16709=T CC1OC2CC1C2=O pbc="F F F" -1599.08865497=T Molecule=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CN1CC2CC1C2=O Molecule=T -1657.24435003=T 16710=T
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
Properties=species:S:1:pos:R:3 OC1CC2CC1C2=O Molecule=T pbc="F F F" -1604.69356955=T 16711=T
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
Properties=species:S:1:pos:R:3 16712=T Molecule=T -1476.03028304=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1CC2OC1C2=O Molecule=T 16713=T pbc="F F F" -1411.67228439=T
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
Properties=species:S:1:pos:R:3 C#CC1=CC2CC2C1 16714=T -1690.26264327=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CC2NC2C1 16715=T Molecule=T pbc="F F F" -1564.04287864=T
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
Properties=species:S:1:pos:R:3 16716=T -1501.62513926=T C#CC1=CC2OC2C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=NC2CC2O1 16717=T Molecule=T pbc="F F F" -1387.83759223=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1607.10571595=T 16718=T 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
Properties=species:S:1:pos:R:3 -1478.13306727=T Molecule=T N#CC1=CC2CN2C1 pbc="F F F" 16719=T
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
Properties=species:S:1:pos:R:3 16720=T Molecule=T -1480.41845676=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1417.20566289=T 16721=T Molecule=T N#CC1=CC2OC2C1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 16722=T Molecule=T -1368.32706782=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16723=T Molecule=T N#CC1=NC2CC2O1 pbc="F F F" -1300.37783248=T
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
Properties=species:S:1:pos:R:3 -1816.42216700=T C#CC1CC2CC2C1=T Molecule=T pbc="F F F" 16724=T
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
Properties=species:S:1:pos:R:3 C#CC1CC2CC2O1=T pbc="F F F" Molecule=T -1623.65878823=T 16725=T
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
Properties=species:S:1:pos:R:3 C#CC1CC2OC2C1=T -1629.15451616=T Molecule=T 16726=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16727=T Molecule=T C#CC1OC2CC2O1=T pbc="F F F" -1431.84734133=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16728=T Molecule=T N#CC1CC2CC2C1=T -1735.16220080=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16729=T Molecule=T -1608.19256235=T N#CC1CC2CC2N1=T
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
Properties=species:S:1:pos:R:3 16730=T -1540.82691081=T Molecule=T pbc="F F F" N#CC1CC2CC2O1=T
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
Properties=species:S:1:pos:R:3 -1607.54811012=T N#CC1CC2CN2C1=T Molecule=T 16731=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC1CC2NC2C1=T -1609.33776713=T Molecule=T pbc="F F F" 16732=T
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
Properties=species:S:1:pos:R:3 N#CC1CC2OC2C1=T Molecule=T -1549.36668718=T pbc="F F F" 16733=T
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
Properties=species:S:1:pos:R:3 16734=T -1347.59352745=T Molecule=T N#CC1OC2CC2O1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1666.46120911=T 16735=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1537.41953440=T 16736=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1539.74696702=T 16737=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16738=T Molecule=T pbc="F F F" O=CC1=CC2OC2C1 -1476.81780743=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16739=T O=CC1=CN2CC2C1 -1539.78712762=T
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
Properties=species:S:1:pos:R:3 16740=T -1431.97347073=T pbc="F F F" O=CC1=NC2CC2N1 Molecule=T
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
Properties=species:S:1:pos:R:3 16741=T -1360.44931395=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 16742=T Molecule=T -1790.23431433=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 16743=T Molecule=T -1600.73272978=T 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
Properties=species:S:1:pos:R:3 -1664.98279680=T pbc="F F F" Molecule=T 16744=T 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
Properties=species:S:1:pos:R:3 16745=T pbc="F F F" Molecule=T O=CC1CC2NC2C1 -1668.86896294=T
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
Properties=species:S:1:pos:R:3 -1607.33726694=T Molecule=T pbc="F F F" O=CC1CC2OC2C1 16746=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=CC1OC2CC2O1 16747=T -1408.29126337=T
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
Properties=species:S:1:pos:R:3 16748=T -1686.58230024=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16749=T -1561.64516496=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1499.15651701=T 16750=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" -1671.79754964=T Molecule=T CN=C1CC2CC2O1 16751=T
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
Properties=species:S:1:pos:R:3 16752=T -1969.18683719=T CCC1=CC2CC2C1 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16753=T CCC1=CC2NC2C1 Molecule=T pbc="F F F" -1843.59332700=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1781.64747475=T Molecule=T CCC1=CC2OC2C1 16754=T
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
Properties=species:S:1:pos:R:3 -1675.67555815=T Molecule=T CCC1=NC2CC2O1 pbc="F F F" 16755=T
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
Properties=species:S:1:pos:R:3 16756=T pbc="F F F" Molecule=T COC1=NC2CC2N1 -1553.87283267=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16757=T OCC1=CC2CC2C1 -1779.39722580=T
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
Properties=species:S:1:pos:R:3 16758=T -1651.76744739=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1655.00225870=T 16759=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1591.75432430=T Molecule=T pbc="F F F" OCC1=CC2OC2C1 16760=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1551.96143883=T Molecule=T OCC1=NC2CC2N1 16761=T
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
Properties=species:S:1:pos:R:3 OCC1=NC2CC2O1 pbc="F F F" Molecule=T 16762=T -1486.68476632=T
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
Properties=species:S:1:pos:R:3 16763=T pbc="F F F" Molecule=T -2097.10024988=T CCC1CC2CC2C1=T
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
Properties=species:S:1:pos:R:3 -1910.00077158=T CCC1CC2CC2O1=T 16764=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16765=T Molecule=T -1914.47930666=T pbc="F F F" CCC1CC2OC2C1=T
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
Properties=species:S:1:pos:R:3 16766=T Molecule=T pbc="F F F" CCC1OC2CC2O1=T -1722.85987766=T
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
Properties=species:S:1:pos:R:3 16767=T -1908.02850932=T COC1CC2CC2C1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1724.42049371=T Molecule=T pbc="F F F" COC1CC2CC2O1=T 16768=T
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
Properties=species:S:1:pos:R:3 COC1CC2CN2C1=T -1780.84991022=T Molecule=T pbc="F F F" 16769=T
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
Properties=species:S:1:pos:R:3 16770=T COC1CC2NC2C1=T Molecule=T pbc="F F F" -1781.31112968=T
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
Properties=species:S:1:pos:R:3 16771=T Molecule=T pbc="F F F" COC1CC2OC2C1=T -1721.34757984=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16772=T Molecule=T -1909.08962783=T OCC1CC2CC2C1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16773=T Molecule=T OCC1CC2CC2O1=T -1722.30202174=T
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
Properties=species:S:1:pos:R:3 16774=T Molecule=T pbc="F F F" -1782.13693214=T OCC1CC2CN2C1=T
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
Properties=species:S:1:pos:R:3 -1787.61634482=T Molecule=T 16775=T pbc="F F F" OCC1CC2NC2C1=T
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
Properties=species:S:1:pos:R:3 OCC1CC2OC2C1=T pbc="F F F" Molecule=T -1726.91672637=T 16776=T
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
Properties=species:S:1:pos:R:3 -1531.10051404=T OCC1OC2CC2O1=T Molecule=T pbc="F F F" 16777=T
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
Properties=species:S:1:pos:R:3 16778=T N=C1NC=NC2OC12 Molecule=T pbc="F F F" -1315.51963596=T
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
Properties=species:S:1:pos:R:3 16779=T -1458.64952577=T Molecule=T pbc="F F F" N=C1NC=OC2CC12
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
Properties=species:S:1:pos:R:3 -1330.95511388=T Molecule=T 16780=T pbc="F F F" N=C1NC=OC2CN12
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
Properties=species:S:1:pos:R:3 -1329.24577809=T 16781=T Molecule=T pbc="F F F" N=C1NC=OC2NC12
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
Properties=species:S:1:pos:R:3 -1263.99797101=T N=C1NC=OC2OC12 Molecule=T pbc="F F F" 16782=T
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
Properties=species:S:1:pos:R:3 -1333.60069380=T Molecule=T pbc="F F F" 16783=T N=C1NC=ON2CC12
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
Properties=species:S:1:pos:R:3 -1391.54303564=T N=C1OC=OC2CC12 Molecule=T pbc="F F F" 16784=T
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
Properties=species:S:1:pos:R:3 16785=T -1261.24822452=T Molecule=T pbc="F F F" N=C1OC=OC2NC12
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
Properties=species:S:1:pos:R:3 -1195.51096005=T Molecule=T 16786=T pbc="F F F" N=C1OC=OC2OC12
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
Properties=species:S:1:pos:R:3 -1265.34648886=T 16787=T Molecule=T pbc="F F F" N=C1OC=ON2CC12
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
Properties=species:S:1:pos:R:3 O=C1CC=OC2CC12 pbc="F F F" Molecule=T 16788=T -1501.52097269=T
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
Properties=species:S:1:pos:R:3 16789=T Molecule=T pbc="F F F" O=C1CC=OC2NC12 -1372.91541706=T
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
Properties=species:S:1:pos:R:3 -1307.49190733=T pbc="F F F" Molecule=T O=C1CC=OC2OC12 16790=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1376.22929456=T O=C1CC=ON2CC12 16791=T
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
Properties=species:S:1:pos:R:3 16792=T pbc="F F F" Molecule=T -1407.98252871=T O=C1NC=OC2CC12
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1277.64253691=T Molecule=T 16793=T O=C1NC=OC2NC12
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
Properties=species:S:1:pos:R:3 pbc="F F F" 16794=T Molecule=T O=C1NC=OC2OC12 -1211.45095559=T
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
Properties=species:S:1:pos:R:3 -1282.53522823=T 16795=T Molecule=T pbc="F F F" O=C1NC=ON2CC12
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
Properties=species:S:1:pos:R:3 16796=T CC1=CC=OC2CC12 Molecule=T -1675.20304352=T pbc="F F F"
C      -0.01316043       1.47922590       0.07526516 
C      -0.01302307      -0.01087712      -0.01425444 
C       0.02333696      -0.76972309      -1.12467324 
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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 
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H       2.11693086      -1.44536305       0.78074021 
H      -0.56261507      -0.56027814       2.09522253 
15
Properties=species:S:1:pos:R:3 -1545.71332705=T 16797=T CC1=CC=OC2NC12 pbc="F F F" Molecule=T
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C      -0.02869781      -0.00347164      -0.01801925 
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C      -0.01451093      -2.21076003      -0.78458281 
O      -0.07542933      -3.15233852      -1.53966079 
C       0.01266514      -2.27529346       0.73769353 
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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
Properties=species:S:1:pos:R:3 CC1=CC=OC2OC12 pbc="F F F" Molecule=T -1480.45987238=T 16798=T
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
Properties=species:S:1:pos:R:3 CC1=CC=ON2CC12 Molecule=T pbc="F F F" -1554.21482533=T 16799=T
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
Properties=species:S:1:pos:R:3 NC1=CC=OC2CC12 16800=T Molecule=T -1561.72360364=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 NC1=CC=OC2NC12 16801=T Molecule=T pbc="F F F" -1432.20502173=T
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
Properties=species:S:1:pos:R:3 16802=T -1367.37639097=T Molecule=T pbc="F F F" NC1=CC=OC2OC12
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
Properties=species:S:1:pos:R:3 16803=T Molecule=T -1440.07399047=T pbc="F F F" NC1=CC=ON2CC12
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
Properties=species:S:1:pos:R:3 CC1=CCOC2CC12 Molecule=T pbc="F F F" 16804=T -1783.80296978=T
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
Properties=species:S:1:pos:R:3 CC1=CCOC2NC12 -1659.56550756=T Molecule=T pbc="F F F" 16805=T
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
Properties=species:S:1:pos:R:3 16806=T CC1=CCOC2OC12 Molecule=T pbc="F F F" -1595.86451132=T
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
Properties=species:S:1:pos:R:3 CC1C=CCC2CC12 -1970.51213719=T Molecule=T 16807=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1845.08428950=T 16808=T Molecule=T CC1C=CCC2NC12 pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C=CCC2OC12 16809=T Molecule=T -1782.98469743=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16810=T Molecule=T -1556.07915597=T pbc="F F F" CC1N=CNC2OC12
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
Properties=species:S:1:pos:R:3 16811=T CC1CC=OC2CC12=T -1802.63390143=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16812=T Molecule=T -1674.52094073=T pbc="F F F" CC1CC=OC2CN12=T
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
Properties=species:S:1:pos:R:3 16813=T CC1CC=OC2NC12=T Molecule=T pbc="F F F" -1676.86719864=T
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
Properties=species:S:1:pos:R:3 CC1CC=OC2OC12=T -1613.52200027=T Molecule=T 16814=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16815=T Molecule=T pbc="F F F" -1679.25361715=T CC1CC=ON2CC12=T
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
Properties=species:S:1:pos:R:3 -1696.24406353=T CC1NC=OC2CC12=T Molecule=T pbc="F F F" 16816=T
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
Properties=species:S:1:pos:R:3 CC1NC=OC2NC12=T -1569.47020803=T Molecule=T pbc="F F F" 16817=T
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
Properties=species:S:1:pos:R:3 16818=T CC1NC=OC2OC12=T -1505.89973377=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16819=T CC1NC=ON2CC12=T Molecule=T pbc="F F F" -1571.69723914=T
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
Properties=species:S:1:pos:R:3 16820=T -1681.68772638=T Molecule=T CC1OC=NC2CC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16821=T pbc="F F F" Molecule=T CC1OC=NC2NC12=T -1555.09082855=T
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
Properties=species:S:1:pos:R:3 -1491.72366735=T 16822=T Molecule=T pbc="F F F" CC1OC=NC2OC12=T
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
Properties=species:S:1:pos:R:3 -1554.84484484=T CC1OC=NN2CC12=T 16823=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC=OC2CC12=T 16824=T -1630.97743117=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC=OC2NC12=T Molecule=T -1503.50013756=T pbc="F F F" 16825=T
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
Properties=species:S:1:pos:R:3 -1439.34168692=T Molecule=T pbc="F F F" 16826=T CC1OC=OC2OC12=T
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
Properties=species:S:1:pos:R:3 -1505.73156123=T CC1OC=ON2CC12=T Molecule=T pbc="F F F" 16827=T
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
Properties=species:S:1:pos:R:3 16828=T -1671.18823794=T CN1CC=OC2CC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC=OC2CC12=T 16829=T Molecule=T pbc="F F F" -1615.37629075=T
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
Properties=species:S:1:pos:R:3 -1490.54332204=T OC1CC=OC2NC12=T Molecule=T pbc="F F F" 16830=T
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
Properties=species:S:1:pos:R:3 -1424.34483812=T OC1CC=OC2OC12=T pbc="F F F" 16831=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1491.68852682=T OC1CC=ON2CC12=T Molecule=T 16832=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16833=T pbc="F F F" Molecule=T CC1CCCC2CC12=T -2101.51728903=T
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
Properties=species:S:1:pos:R:3 CC1CCCC2OC12=T -1917.16567470=T 16834=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCOC2CC12=T 16835=T Molecule=T -1914.19190733=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1787.22289638=T 16836=T Molecule=T pbc="F F F" CC1CCOC2CN12=T
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
Properties=species:S:1:pos:R:3 16837=T CC1CCOC2NC12=T Molecule=T pbc="F F F" -1792.79831802=T
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
Properties=species:S:1:pos:R:3 -1730.20424848=T Molecule=T pbc="F F F" CC1CCOC2OC12=T 16838=T
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
Properties=species:S:1:pos:R:3 CC1OCCC2CC12=T pbc="F F F" Molecule=T -1917.35643758=T 16839=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1OCCC2NC12=T Molecule=T -1792.05660182=T 16840=T
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
Properties=species:S:1:pos:R:3 CC1OCCC2OC12=T Molecule=T -1729.84531307=T pbc="F F F" 16841=T
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
Properties=species:S:1:pos:R:3 16842=T -1726.67576274=T OC1CCOC2CC12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1606.55539014=T Molecule=T 16843=T pbc="F F F" OC1CCOC2NC12=T
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
Properties=species:S:1:pos:R:3 OC1CCOC2OC12=T -1542.96546308=T 16844=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16845=T -1543.46119556=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16846=T pbc="F F F" Molecule=T O=C1CC2CC2C=C1 -1673.09084665=T
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
Properties=species:S:1:pos:R:3 16847=T Molecule=T pbc="F F F" O=C1CC2CN2C=C1 -1545.20190683=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CC2NC2C=C1 16848=T -1547.67429414=T
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
Properties=species:S:1:pos:R:3 -1484.68175609=T Molecule=T pbc="F F F" O=C1CC2OC2C=C1 16849=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16850=T O=C1CN2CC2C=C1 -1543.05017686=T
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
Properties=species:S:1:pos:R:3 16851=T Molecule=T pbc="F F F" O=C1NC2CC2C=C1 -1564.14453517=T
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
Properties=species:S:1:pos:R:3 -1494.59640570=T Molecule=T pbc="F F F" O=C1OC2CC2C=C1 16852=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1675.86694854=T 16853=T N=C1CC2CC2CO1
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C      -0.02860912       0.10258389      -0.11945648 
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H       2.24149650      -1.86863405      -1.40618303 
16
Properties=species:S:1:pos:R:3 16854=T -1550.36191719=T Molecule=T pbc="F F F" N=C1CC2NC2CO1
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C       0.04421702       0.08084592       0.08435559 
C      -1.19586254      -0.39806976      -0.63928463 
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O       1.24167624      -0.38660565      -0.37506291 
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H       1.03307769      -0.61900676      -2.43829540 
15
Properties=species:S:1:pos:R:3 16855=T Molecule=T -1486.80901319=T pbc="F F F" N=C1CC2OC2CO1
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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 
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H       1.11240203      -1.03793458      -2.31111072 
17
Properties=species:S:1:pos:R:3 N=C1CCC2CC2O1 16856=T Molecule=T pbc="F F F" -1674.55984632=T
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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 
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H      -2.17513886      -2.36764242      -1.15284469 
H      -1.43441306      -1.07599763      -2.08402928 
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H       0.86687329      -1.37330697      -2.97438382 
H       1.95654888      -2.24829771      -0.20320920 
16
Properties=species:S:1:pos:R:3 -1546.59121279=T 16857=T Molecule=T pbc="F F F" N=C1CN2CC2CO1
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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 
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H       1.45377024      -2.27787286       0.21147791 
H       2.13534073      -1.96956221      -1.39333371 
16
Properties=species:S:1:pos:R:3 -1546.55544475=T Molecule=T 16858=T pbc="F F F" 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 
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H       0.72424760      -1.44496166      -2.98677087 
H       1.92981613      -2.23930697      -0.23259717 
15
Properties=species:S:1:pos:R:3 -1480.65502783=T 16859=T Molecule=T pbc="F F F" 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 
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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
Properties=species:S:1:pos:R:3 16860=T N=C1OCC2CC2O1 Molecule=T pbc="F F F" -1488.42422256=T
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 
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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
Properties=species:S:1:pos:R:3 -1691.17629706=T pbc="F F F" Molecule=T 16861=T O=C1CC2CC2CN1
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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 
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H       2.11228319       3.71038884      -0.30897110 
H       0.94436741       3.71024402       1.00481386 
H       1.99309139       1.39557656       0.02675751 
16
Properties=species:S:1:pos:R:3 pbc="F F F" -1625.06252691=T Molecule=T O=C1CC2CC2CO1 16862=T
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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 
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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
Properties=species:S:1:pos:R:3 -1567.79350273=T Molecule=T pbc="F F F" O=C1CC2NC2CN1 16863=T
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
Properties=species:S:1:pos:R:3 16864=T pbc="F F F" Molecule=T -1499.19730513=T 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
Properties=species:S:1:pos:R:3 16865=T Molecule=T pbc="F F F" O=C1CC2OC2CN1 -1508.47001255=T
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
Properties=species:S:1:pos:R:3 16866=T -1435.46618844=T Molecule=T pbc="F F F" 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 
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H      -0.93601284       2.63752659       1.04010583 
H      -2.10284847       3.08790260      -1.64823333 
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H       2.16276479       2.89753170      -1.63347779 
H       1.54787950       3.41556011      -0.04954227 
18
Properties=species:S:1:pos:R:3 -1798.80044609=T 16867=T Molecule=T pbc="F F F" O=C1CCC2CC2C1
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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 
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H      -1.66427898       2.04638001       2.21331385 
H      -0.28035127       4.55933304       1.89128849 
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H       2.11863775       1.30564400       0.28360547 
H       1.37607947       2.36258923      -0.91889394 
17
Properties=species:S:1:pos:R:3 -1693.96369412=T 16868=T Molecule=T pbc="F F F" O=C1CCC2CC2N1
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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 
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H      -0.39283949       4.95000891       0.10685952 
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H       1.95980559       1.41150803       0.03490224 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16869=T O=C1CCC2CC2O1 -1623.51069600=T
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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 
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H       0.87046423       2.18093309       3.07804725 
H       1.84992282       3.50795903       0.45059563 
17
Properties=species:S:1:pos:R:3 pbc="F F F" 16870=T Molecule=T O=C1CCC2CN2C1 -1669.28437421=T
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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 
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H       1.23563851       0.85666717       1.16043314 
H       2.04312642       1.48969643      -0.27313285 
17
Properties=species:S:1:pos:R:3 16871=T -1675.40949414=T Molecule=T pbc="F F F" O=C1CCC2NC2C1
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C      -0.13171465       3.73810663       1.29572395 
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C       1.16209279       3.18069353       0.81596262 
C       1.21170051       1.69305287       0.50529591 
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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
Properties=species:S:1:pos:R:3 16872=T pbc="F F F" Molecule=T -1614.95460439=T 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
Properties=species:S:1:pos:R:3 16873=T pbc="F F F" Molecule=T -1668.96434438=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1561.12558712=T O=C1CN2CC2CN1 16874=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1495.41907062=T Molecule=T O=C1CN2CC2CO1 16875=T
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
Properties=species:S:1:pos:R:3 -1673.26780432=T pbc="F F F" Molecule=T 16876=T 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
Properties=species:S:1:pos:R:3 16877=T Molecule=T pbc="F F F" O=C1CNC2CC2N1 -1565.89277655=T
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
Properties=species:S:1:pos:R:3 -1495.46111375=T 16878=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16879=T Molecule=T pbc="F F F" O=C1COC2CC2C1 -1607.00280439=T
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
Properties=species:S:1:pos:R:3 16880=T -1499.84552241=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1429.13587291=T 16881=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16882=T -1512.05309162=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16883=T pbc="F F F" Molecule=T -1580.92351086=T 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
Properties=species:S:1:pos:R:3 -1511.43373977=T pbc="F F F" Molecule=T O=C1NCC2CC2O1 16884=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1OCC2CC2O1 -1441.41686073=T 16885=T
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
Properties=species:S:1:pos:R:3 16886=T -1973.40809339=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1779.01444502=T CC1=CC2CC2OC1 16887=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1=CC2NC2CC1 16888=T Molecule=T -1849.86151909=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1788.40888928=T 16889=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1676.61995991=T 16890=T CC1=NC2CC2CO1 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 16891=T CC1=CCC2CC2C1 -1973.42880120=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1=CCC2OC2C1 16892=T Molecule=T pbc="F F F" -1789.16127313=T
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
Properties=species:S:1:pos:R:3 CC1=NCC2CC2O1 16893=T Molecule=T -1675.44526218=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2CC2C=C1 -1968.42755073=T Molecule=T 16894=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16895=T CC1CC2NC2C=C1 Molecule=T pbc="F F F" -1843.76275456=T
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
Properties=species:S:1:pos:R:3 -1781.50314757=T CC1CC2OC2C=C1 Molecule=T pbc="F F F" 16896=T
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
Properties=species:S:1:pos:R:3 -1778.85882267=T CC1OC2CC2C=C1 pbc="F F F" 16897=T Molecule=T
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
Properties=species:S:1:pos:R:3 16898=T Molecule=T -1781.07581363=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16899=T -1656.02133408=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1CC2OC2C=C1 -1593.44044224=T 16900=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16901=T OC1CN2CC2C=C1 Molecule=T pbc="F F F" -1651.45369265=T
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
Properties=species:S:1:pos:R:3 16902=T -1913.30711897=T Molecule=T pbc="F F F" CC1CC2CC2CO1=T
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
Properties=species:S:1:pos:R:3 16903=T CC1CC2NC2CO1=T Molecule=T pbc="F F F" -1789.32442560=T
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
Properties=species:S:1:pos:R:3 CC1CC2OC2CO1=T -1727.81971250=T Molecule=T pbc="F F F" 16904=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1CCC2CC2C1=T 16905=T -2100.89040707=T
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
Properties=species:S:1:pos:R:3 -1912.28051348=T CC1CCC2CC2O1=T Molecule=T 16906=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16907=T CC1CCC2OC2C1=T Molecule=T pbc="F F F" -1918.42634122=T
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
Properties=species:S:1:pos:R:3 -1783.54443588=T 16908=T Molecule=T CC1CN2CC2CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1907.74989512=T 16909=T Molecule=T CC1COC2CC2C1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1717.91510304=T 16910=T Molecule=T pbc="F F F" CC1COC2CC2O1=T
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
Properties=species:S:1:pos:R:3 -1727.93140919=T pbc="F F F" Molecule=T 16911=T CC1OCC2CC2O1=T
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
Properties=species:S:1:pos:R:3 -1914.58661078=T OC1CCC2CC2C1=T Molecule=T pbc="F F F" 16912=T
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
Properties=species:S:1:pos:R:3 OC1CCC2CN2C1=T -1784.59927929=T Molecule=T pbc="F F F" 16913=T
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
Properties=species:S:1:pos:R:3 16914=T -1731.81004521=T Molecule=T pbc="F F F" OC1CCC2OC2C1=T
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
Properties=species:S:1:pos:R:3 16915=T -1785.52234572=T OC1CCN2CC2C1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16916=T -1720.54374021=T Molecule=T pbc="F F F" OC1COC2CC2C1=T
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
Properties=species:S:1:pos:R:3 -1550.57715294=T 16917=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16918=T N=C1OC2OC1C=C2 Molecule=T pbc="F F F" -1360.51896750=T
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
Properties=species:S:1:pos:R:3 O=C1CC2CC1C=C2 pbc="F F F" Molecule=T 16919=T -1674.90497653=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16920=T O=C1CC2OC1C=C2 -1483.45246504=T
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
Properties=species:S:1:pos:R:3 16921=T Molecule=T pbc="F F F" O=C1NC2CC1C=C2 -1562.91587163=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1OC2CC1C=C2 -1499.23683822=T 16922=T
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
Properties=species:S:1:pos:R:3 -1308.11439672=T pbc="F F F" Molecule=T O=C1OC2OC1C=C2 16923=T
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
Properties=species:S:1:pos:R:3 16924=T -1506.07731895=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16925=T Molecule=T pbc="F F F" -1693.33116457=T 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
Properties=species:S:1:pos:R:3 -1507.21687614=T 16926=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16927=T Molecule=T pbc="F F F" -1563.47435506=T 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
Properties=species:S:1:pos:R:3 -1499.47780186=T Molecule=T 16928=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16929=T pbc="F F F" Molecule=T -1623.73534439=T 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
Properties=species:S:1:pos:R:3 -1814.26416193=T pbc="F F F" Molecule=T O=C1CC2CCC1C2 16930=T
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
Properties=species:S:1:pos:R:3 -1625.86699405=T Molecule=T pbc="F F F" O=C1CC2CCC1O2 16931=T
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
Properties=species:S:1:pos:R:3 16932=T -1621.73296167=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1436.67979175=T pbc="F F F" Molecule=T 16933=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" 16934=T Molecule=T -1437.32738152=T 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
Properties=species:S:1:pos:R:3 -1682.23177709=T 16935=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 16936=T Molecule=T pbc="F F F" O=C1NC2CCC1C2 -1706.42226712=T
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
Properties=species:S:1:pos:R:3 16937=T Molecule=T pbc="F F F" O=C1NC2COC1C2 -1512.59337727=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1454.56192909=T Molecule=T O=C1OC2CC1CO2 16938=T
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
Properties=species:S:1:pos:R:3 -1642.52862547=T Molecule=T pbc="F F F" O=C1OC2CCC1C2 16939=T
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
Properties=species:S:1:pos:R:3 -1455.51888103=T Molecule=T pbc="F F F" O=C1OC2CCC1O2 16940=T
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
Properties=species:S:1:pos:R:3 O=C1OC2CNC1C2 pbc="F F F" Molecule=T -1512.42081217=T 16941=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1447.91660381=T Molecule=T 16942=T 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
Properties=species:S:1:pos:R:3 16943=T -1835.05104060=T CC1=CC2CC1C=C2 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1641.42483632=T 16944=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CC1=CC2CC1CO2 16945=T Molecule=T pbc="F F F" -1788.49736812=T
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
Properties=species:S:1:pos:R:3 16946=T CC1=CC2CCC1C2 Molecule=T pbc="F F F" -1979.28095451=T
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
Properties=species:S:1:pos:R:3 16947=T -1790.68737616=T CC1=CC2CCC1O2 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1788.48732796=T CC1=CC2COC1C2 Molecule=T pbc="F F F" 16948=T
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
Properties=species:S:1:pos:R:3 -1601.83965648=T CC1=CC2COC1O2 Molecule=T pbc="F F F" 16949=T
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
Properties=species:S:1:pos:R:3 16950=T -1601.50268390=T CC1=CC2OCC1O2 pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 16951=T Molecule=T pbc="F F F" -1974.83253988=T 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
Properties=species:S:1:pos:R:3 16952=T Molecule=T -1786.05635628=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1786.64935273=T 16953=T Molecule=T CC1OC2CC1C=C2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1599.76071761=T CC1OC2OC1C=C2 16954=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1789.42545462=T Molecule=T 16955=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1598.81506084=T Molecule=T pbc="F F F" 16956=T 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
Properties=species:S:1:pos:R:3 CC1CC2CC1CO2=T -1924.18185807=T Molecule=T pbc="F F F" 16957=T
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
Properties=species:S:1:pos:R:3 16958=T -2113.02393017=T CC1CC2CCC1C2=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CC1CC2CCC1O2=T 16959=T Molecule=T -1927.38843146=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC2COC1C2=T 16960=T Molecule=T -1925.44754467=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16961=T CC1CC2COC1O2=T Molecule=T pbc="F F F" -1742.11124066=T
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
Properties=species:S:1:pos:R:3 CC1CC2OCC1O2=T 16962=T Molecule=T -1740.88885221=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC2CC1CO2=T -1741.66570893=T 16963=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1OC2CCC1C2=T Molecule=T 16964=T pbc="F F F" -1927.02008340=T
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
Properties=species:S:1:pos:R:3 -1743.90089766=T CC1OC2CCC1O2=T Molecule=T pbc="F F F" 16965=T
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
Properties=species:S:1:pos:R:3 CC1OC2COC1C2=T -1737.72620449=T Molecule=T pbc="F F F" 16966=T
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
Properties=species:S:1:pos:R:3 OC1CC2CC1CO2=T -1738.18805146=T Molecule=T pbc="F F F" 16967=T
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
Properties=species:S:1:pos:R:3 OC1CC2CCC1C2=T 16968=T Molecule=T pbc="F F F" -1927.45369244=T
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
Properties=species:S:1:pos:R:3 16969=T OC1CC2CCC1O2=T -1741.23084487=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC2COC1C2=T 16970=T Molecule=T pbc="F F F" -1740.95160316=T
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
Properties=species:S:1:pos:R:3 OC1CC2COC1O2=T 16971=T Molecule=T -1556.85224763=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16972=T -1554.30455919=T Molecule=T pbc="F F F" OC1CC2OCC1O2=T
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
Properties=species:S:1:pos:R:3 16973=T C1CC23CCC=C2C13=T Molecule=T pbc="F F F" -1769.56038736=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" C1CC23CCC=C2N13=T Molecule=T -1647.99046789=T 16974=T
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
Properties=species:S:1:pos:R:3 -1570.60223512=T Molecule=T pbc="F F F" C1CC23OCC=C2C13=T 16975=T
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
Properties=species:S:1:pos:R:3 16976=T -1437.79111102=T C1NC2C3OC12C=C3 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 16977=T -1571.40607475=T C1OC23CCC=C2C13=T
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
Properties=species:S:1:pos:R:3 C1OC2C3CC12C=C3 16978=T Molecule=T pbc="F F F" -1572.00158123=T
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
Properties=species:S:1:pos:R:3 -1440.11917115=T C1OC2C3NC12C=C3 16979=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1OC2C3OC12C=C3 16980=T Molecule=T pbc="F F F" -1370.45808998=T
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
Properties=species:S:1:pos:R:3 C1CC23CCCC2C13=T -1914.36886500=T 16981=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16982=T Molecule=T pbc="F F F" -1728.70763840=T C1CC23CCCO2C13=T
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
Properties=species:S:1:pos:R:3 16983=T C1CC23CCOC2C13=T -1723.40141833=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CC23CCCO2C13=T -1752.96652696=T Molecule=T pbc="F F F" 16984=T
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
Properties=species:S:1:pos:R:3 C1OC23CCCC2C13=T -1716.13736872=T Molecule=T pbc="F F F" 16985=T
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
Properties=species:S:1:pos:R:3 C1OC23CCOC2C13=T -1523.87223247=T Molecule=T 16986=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1576.98275140=T 16987=T Molecule=T pbc="F F F" C1OC23CNCC2C13=T
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
Properties=species:S:1:pos:R:3 C1OC2C3CC12CC3=T 16988=T Molecule=T -1717.68104201=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1OC2C3CC12CO3=T 16989=T -1526.18648739=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16990=T C1OC2C3CC12OC3=T Molecule=T pbc="F F F" -1528.91489856=T
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
Properties=species:S:1:pos:R:3 -1585.52692033=T C1OC2C3CCC12N3=T Molecule=T 16991=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" C1OC2C3CCC12O3=T Molecule=T -1518.45933579=T 16992=T
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
Properties=species:S:1:pos:R:3 -1622.89699174=T C1C23CC=CC12CO3 Molecule=T pbc="F F F" 16993=T
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
Properties=species:S:1:pos:R:3 16994=T -1817.49834574=T C1C23CCC12C=CC3 Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 16995=T -1514.79217045=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" 16996=T Molecule=T -1622.64912549=T 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
Properties=species:S:1:pos:R:3 -1691.82953442=T 16997=T Molecule=T C1CC23NC12CC=C3 pbc="F F F"
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
Properties=species:S:1:pos:R:3 16998=T pbc="F F F" Molecule=T C1CC23OC12CC=C3 -1628.90351237=T
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
Properties=species:S:1:pos:R:3 C1C23CCC12CCC3=T Molecule=T 16999=T pbc="F F F" -1952.10477442=T
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
Properties=species:S:1:pos:R:3 C1C23CCC12COC3=T 17000=T Molecule=T pbc="F F F" -1761.82005806=T
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
Properties=species:S:1:pos:R:3 17001=T -1758.56516644=T C1C23CCC12OCC3=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1566.43933730=T 17002=T Molecule=T C1C23CCC12OCO3=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1758.17297303=T C1C23COC12CCC3=T 17003=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C23CCOC12CO3=T -1562.71569611=T Molecule=T 17004=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17005=T pbc="F F F" Molecule=T -1566.50083323=T C1C23COC12COC3=T
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
Properties=species:S:1:pos:R:3 -1829.98013658=T Molecule=T C1CC23CCCC12N3=T pbc="F F F" 17006=T
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
Properties=species:S:1:pos:R:3 -1767.50592136=T pbc="F F F" Molecule=T C1CC23CCCC12O3=T 17007=T
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
Properties=species:S:1:pos:R:3 17008=T Molecule=T -1636.68964986=T pbc="F F F" C1CC23COCC12N3=T
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
Properties=species:S:1:pos:R:3 17009=T C1CC23COCC12O3=T Molecule=T pbc="F F F" -1572.86252422=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17010=T Molecule=T -1482.56014658=T 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
Properties=species:S:1:pos:R:3 17011=T Molecule=T N#CC1C2CC1C2=O pbc="F F F" -1399.33042815=T
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
Properties=species:S:1:pos:R:3 17012=T C#CC1C2NC1C2=O Molecule=T pbc="F F F" -1352.16054137=T
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
Properties=species:S:1:pos:R:3 N#CC1C2NC1C2=O 17013=T Molecule=T -1268.94462816=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1282.31873747=T C#CC1C2OC1C2=O Molecule=T pbc="F F F" 17014=T
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
Properties=species:S:1:pos:R:3 -1198.19105300=T Molecule=T pbc="F F F" N#CC1C2OC1C2=O 17015=T
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
Properties=species:S:1:pos:R:3 17016=T pbc="F F F" Molecule=T O=CC1C2CC1C2=O -1455.69521119=T
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
Properties=species:S:1:pos:R:3 O=CC1C2NC1C2=O pbc="F F F" Molecule=T 17017=T -1327.61425347=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17018=T Molecule=T -1334.04999058=T 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
Properties=species:S:1:pos:R:3 CC1C2CC1C2C#C=T -1783.37500832=T 17019=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1701.65194013=T Molecule=T CC1C2CC1C2C#N=T pbc="F F F" 17020=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1648.31238025=T 17021=T CC1C2CN1C2C#C=T
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
Properties=species:S:1:pos:R:3 CC1C2CN1C2C#N=T -1565.12721500=T Molecule=T 17022=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17023=T -1573.21957711=T Molecule=T pbc="F F F" CC1C2NC1C2C#N=T
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
Properties=species:S:1:pos:R:3 -1590.39451128=T 17024=T CC1C2OC1C2C#C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1507.39697136=T 17025=T Molecule=T pbc="F F F" CC1C2OC1C2C#N=T
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
Properties=species:S:1:pos:R:3 -1648.38579886=T 17026=T Molecule=T pbc="F F F" C#CC1C2CC1N2C=T
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
Properties=species:S:1:pos:R:3 17027=T N#CC1C2CC1N2C=T Molecule=T pbc="F F F" -1566.06910671=T
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
Properties=species:S:1:pos:R:3 -1598.91357983=T Molecule=T pbc="F F F" OC1C2CC1C2C#C=T 17028=T
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
Properties=species:S:1:pos:R:3 -1517.01292646=T Molecule=T pbc="F F F" 17029=T OC1C2CC1C2C#N=T
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
Properties=species:S:1:pos:R:3 17030=T -1473.01635506=T Molecule=T pbc="F F F" OC1C2NC1C2C#C=T
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
Properties=species:S:1:pos:R:3 17031=T -1389.82867977=T Molecule=T OC1C2NC1C2C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2OC1C2C#C=T 17032=T Molecule=T pbc="F F F" -1406.32527621=T
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
Properties=species:S:1:pos:R:3 -1322.62680821=T 17033=T Molecule=T OC1C2OC1C2C#N=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2CC1C2C=O 17034=T Molecule=T pbc="F F F" -1756.02877317=T
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
Properties=species:S:1:pos:R:3 -1639.41931605=T Molecule=T 17035=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CC1C2CN1C2C=O 17036=T -1620.35181333=T
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
Properties=species:S:1:pos:R:3 CC1C2OC1C2C=O Molecule=T -1562.66675037=T pbc="F F F" 17037=T
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
Properties=species:S:1:pos:R:3 17038=T -1621.03140608=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 OC1C2CC1C2C=O 17039=T -1570.80492067=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1454.41760191=T Molecule=T 17040=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 17041=T OC1C2NC1C2C=O Molecule=T -1445.25596366=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2OC1C2C=O -1378.60943798=T Molecule=T pbc="F F F" 17042=T
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
Properties=species:S:1:pos:R:3 CCC1C2CC1C2=O -1764.19580891=T Molecule=T pbc="F F F" 17043=T
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
Properties=species:S:1:pos:R:3 17044=T -1636.86346999=T Molecule=T CCC1C2NC1C2=O pbc="F F F"
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
Properties=species:S:1:pos:R:3 17045=T CCC1C2OC1C2=O -1567.69874880=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17046=T Molecule=T -1634.97592150=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1441.04725765=T 17047=T CNC1C2OC1C2=O Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC1C2CC1C2=O pbc="F F F" Molecule=T 17048=T -1573.17188639=T
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
Properties=species:S:1:pos:R:3 COC1C2NC1C2=O -1441.37419009=T pbc="F F F" 17049=T Molecule=T
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
Properties=species:S:1:pos:R:3 COC1C2OC1C2=O -1371.45269248=T Molecule=T pbc="F F F" 17050=T
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
Properties=species:S:1:pos:R:3 -1574.36917446=T OCC1C2CC1C2=O Molecule=T pbc="F F F" 17051=T
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
Properties=species:S:1:pos:R:3 17052=T Molecule=T pbc="F F F" -1447.42902895=T 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
Properties=species:S:1:pos:R:3 OCC1C2OC1C2=O Molecule=T 17053=T pbc="F F F" -1378.06287723=T
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
Properties=species:S:1:pos:R:3 17054=T Molecule=T -1873.75331461=T pbc="F F F" CC1C2CC1C2CO=T
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
Properties=species:S:1:pos:R:3 -1681.38087425=T 17055=T Molecule=T pbc="F F F" CC1C2OC1C2CO=T
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
Properties=species:S:1:pos:R:3 17056=T -2063.45256464=T Molecule=T pbc="F F F" CCC1C2CC1C2C=T
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
Properties=species:S:1:pos:R:3 -1879.03506181=T 17057=T CCC1C2CC1C2O=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC1C2OC1C2C=T Molecule=T -1871.61978242=T 17058=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCC1C2OC1C2O=T -1686.72537239=T 17059=T
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
Properties=species:S:1:pos:R:3 CCN1C2CC1C2O=T 17060=T Molecule=T pbc="F F F" -1743.74527531=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" COC1C2CC1C2C=T Molecule=T 17061=T -1873.91395704=T
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
Properties=species:S:1:pos:R:3 17062=T pbc="F F F" Molecule=T -1689.70729739=T COC1C2CC1C2O=T
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
Properties=species:S:1:pos:R:3 17063=T -1739.00130373=T COC1C2CC1N2C=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1558.28987182=T Molecule=T COC1C2NC1C2O=T pbc="F F F" 17064=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T COC1C2OC1C2C=T 17065=T -1676.92241947=T
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
Properties=species:S:1:pos:R:3 COC1C2OC1C2O=T -1492.11209571=T Molecule=T 17066=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17067=T pbc="F F F" Molecule=T -1689.95579114=T OCC1C2CC1C2O=T
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
Properties=species:S:1:pos:R:3 -1563.41160411=T 17068=T Molecule=T OCC1C2NC1C2O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17069=T Molecule=T OCC1C2OC1C2O=T pbc="F F F" -1497.12777890=T
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
Properties=species:S:1:pos:R:3 17070=T Molecule=T CC1CC1C1CCC1=T pbc="F F F" -2079.43836837=T
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
Properties=species:S:1:pos:R:3 CC1CC1C1CCO1=T Molecule=T 17071=T pbc="F F F" -1892.01258514=T
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
Properties=species:S:1:pos:R:3 CC1CC1C1COC1=T -1888.75769353=T Molecule=T pbc="F F F" 17072=T
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
Properties=species:S:1:pos:R:3 -1950.61130189=T Molecule=T CC1CCC1N1CC1=T pbc="F F F" 17073=T
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
Properties=species:S:1:pos:R:3 17074=T CC1CCO1N1CC1=T Molecule=T pbc="F F F" -1763.25956478=T
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
Properties=species:S:1:pos:R:3 CC1CO1C1CCC1=T 17075=T Molecule=T pbc="F F F" -1891.92159627=T
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
Properties=species:S:1:pos:R:3 -1704.67088819=T CC1CO1C1CCO1=T 17076=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1701.18758313=T 17077=T Molecule=T CC1CO1C1COC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17078=T -1760.08624940=T Molecule=T pbc="F F F" CC1COC1N1CC1=T
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
Properties=species:S:1:pos:R:3 C1CC1OC1CCC1=T pbc="F F F" Molecule=T 17079=T -1890.20724040=T
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
Properties=species:S:1:pos:R:3 C1CC1OC1COC1=T 17080=T Molecule=T pbc="F F F" -1698.15984994=T
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
Properties=species:S:1:pos:R:3 17081=T -1658.09964544=T Molecule=T C1CC1N=C1CCO1 pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CC2CC1C2 -1670.77784675=T 17082=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC1=CC2CC1O2 17083=T -1478.20146580=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1587.32598997=T Molecule=T 17084=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 17085=T Molecule=T -1456.64714305=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1393.59561912=T Molecule=T N#CC1=CC2CC1O2 pbc="F F F" 17086=T
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
Properties=species:S:1:pos:R:3 -1810.70618324=T C#CC1CC2CC1C2=T Molecule=T pbc="F F F" 17087=T
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
Properties=species:S:1:pos:R:3 17088=T Molecule=T pbc="F F F" C#CC1CC2CC1O2=T -1620.44970481=T
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
Properties=species:S:1:pos:R:3 17089=T C#CC1OC2CC1C2=T -1618.12289969=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC1CC2CC1C2=T 17090=T Molecule=T -1729.34330549=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1538.51893098=T Molecule=T 17091=T pbc="F F F" N#CC1CC2CC1O2=T
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
Properties=species:S:1:pos:R:3 17092=T pbc="F F F" Molecule=T N#CC1CC2CN1C2=T -1594.26122463=T
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
Properties=species:S:1:pos:R:3 N#CC1CN2CC1C2=T 17093=T -1595.93416487=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1600.19746420=T Molecule=T N#CC1NC2CC1C2=T 17094=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T N#CC1OC2CC1C2=T -1535.06449136=T 17095=T
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
Properties=species:S:1:pos:R:3 -1646.40412395=T 17096=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 17097=T O=CC1=CC2CC1O2 -1452.44910471=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17098=T Molecule=T O=CC1CC2CC1C2 -1784.95131211=T
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
Properties=species:S:1:pos:R:3 -1596.23223187=T 17099=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 17100=T Molecule=T pbc="F F F" O=CC1CC2CN1C2 -1652.54681415=T
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
Properties=species:S:1:pos:R:3 17101=T -1592.56632155=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1676.38150631=T 17102=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1663.83257195=T 17103=T Molecule=T CN=C1OC2CC1C2 pbc="F F F"
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
Properties=species:S:1:pos:R:3 17104=T CCC1=CC2CC1C2 Molecule=T pbc="F F F" -1949.33808517=T
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
Properties=species:S:1:pos:R:3 CCC1=CC2CC1O2 -1757.29759732=T Molecule=T 17105=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OCC1=CC2CC1C2 17106=T -1759.08286176=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OCC1=CC2CC1O2 -1568.03634890=T 17107=T
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
Properties=species:S:1:pos:R:3 17108=T CCC1CC2CC1C2=T Molecule=T pbc="F F F" -2092.29478237=T
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
Properties=species:S:1:pos:R:3 17109=T -1903.99236842=T Molecule=T pbc="F F F" CCC1CC2CC1O2=T
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
Properties=species:S:1:pos:R:3 -1903.64472817=T Molecule=T pbc="F F F" CCC1OC2CC1C2=T 17110=T
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
Properties=species:S:1:pos:R:3 -1901.37063385=T pbc="F F F" Molecule=T COC1CC2CC1C2=T 17111=T
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
Properties=species:S:1:pos:R:3 COC1CC2CC1O2=T Molecule=T 17112=T pbc="F F F" -1710.18418638=T
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
Properties=species:S:1:pos:R:3 17113=T COC1OC2CC1C2=T Molecule=T -1716.73601275=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17114=T Molecule=T OCC1CC2CC1C2=T -1903.34854370=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17115=T Molecule=T -1715.11892085=T OCC1CC2CC1O2=T
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
Properties=species:S:1:pos:R:3 17116=T OCC1OC2CC1C2=T -1715.74831285=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17117=T N=C1CCO1C1CC1 Molecule=T pbc="F F F" -1664.04592517=T
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
Properties=species:S:1:pos:R:3 -1538.72600911=T N=C1CCO1C1CN1 Molecule=T pbc="F F F" 17118=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1474.65854734=T 17119=T N=C1CCO1C1CO1
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17120=T Molecule=T -1781.65876992=T O=C1CCC1C1CC1
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
Properties=species:S:1:pos:R:3 -1594.15266549=T 17121=T Molecule=T pbc="F F F" O=C1CCC1C1CO1
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
Properties=species:S:1:pos:R:3 17122=T -1653.91666732=T Molecule=T pbc="F F F" O=C1CCC1N1CC1
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
Properties=species:S:1:pos:R:3 17123=T -1677.65221298=T Molecule=T pbc="F F F" O=C1CCN1C1CC1
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
Properties=species:S:1:pos:R:3 -1552.21683518=T pbc="F F F" Molecule=T O=C1CCN1C1CN1 17124=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T O=C1CCN1C1CO1 -1487.85695400=T 17125=T
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
Properties=species:S:1:pos:R:3 17126=T -1615.27839927=T Molecule=T pbc="F F F" O=C1CCO1C1CC1
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
Properties=species:S:1:pos:R:3 -1489.78529060=T pbc="F F F" Molecule=T 17127=T O=C1CCO1C1CN1
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
Properties=species:S:1:pos:R:3 -1425.91863187=T 17128=T Molecule=T pbc="F F F" O=C1CCO1C1CO1
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
Properties=species:S:1:pos:R:3 -1652.84613616=T 17129=T Molecule=T pbc="F F F" O=C1CNC1C1CC1
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
Properties=species:S:1:pos:R:3 17130=T Molecule=T pbc="F F F" CC1CCC1C1CC1=T -2081.08620823=T
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
Properties=species:S:1:pos:R:3 17131=T CC1CCC1C1CO1=T Molecule=T pbc="F F F" -1893.82985257=T
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
Properties=species:S:1:pos:R:3 -1953.48153020=T 17132=T Molecule=T CC1CCC1N1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCO1C1CC1=T 17133=T Molecule=T -1897.57106402=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CCO1C1CN1=T Molecule=T 17134=T pbc="F F F" -1773.76909337=T
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
Properties=species:S:1:pos:R:3 -1710.01036626=T 17135=T Molecule=T CC1CCO1C1CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CCC1C1CC1=T -1894.79684466=T Molecule=T pbc="F F F" 17136=T
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
Properties=species:S:1:pos:R:3 OC1CCC1C1CO1=T -1707.39365178=T Molecule=T pbc="F F F" 17137=T
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
Properties=species:S:1:pos:R:3 17138=T Molecule=T -1767.50905891=T pbc="F F F" OC1CCC1N1CC1=T
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
Properties=species:S:1:pos:R:3 17139=T -1768.37313945=T OC1CNC1C1CC1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17140=T -1640.54381302=T pbc="F F F" C#CC12CC3C1CC23=T Molecule=T
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
Properties=species:S:1:pos:R:3 -1509.21612131=T Molecule=T 17141=T pbc="F F F" C#CC12CC3C1CN23=T
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
Properties=species:S:1:pos:R:3 -1445.33126480=T C#CC12CC3C1OC23=T Molecule=T pbc="F F F" 17142=T
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
Properties=species:S:1:pos:R:3 C#CC12CN3C1CC23=T -1509.69177349=T Molecule=T pbc="F F F" 17143=T
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
Properties=species:S:1:pos:R:3 17144=T C#CC12NC3C1NC23=T Molecule=T -1380.68147424=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17145=T C#CC12NC3C1OC23=T Molecule=T pbc="F F F" -1314.44031968=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17146=T Molecule=T C#CC12OC3C1CC23=T -1444.95601414=T
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
Properties=species:S:1:pos:R:3 C#CC12OC3C1NC23=T 17147=T Molecule=T pbc="F F F" -1313.92199686=T
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
Properties=species:S:1:pos:R:3 17148=T Molecule=T pbc="F F F" C#CC12OC3C1OC23=T -1247.13992913=T
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
Properties=species:S:1:pos:R:3 -1557.83367244=T N#CC12CC3C1CC23=T Molecule=T 17149=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1424.90834162=T N#CC12CC3C1CN23=T 17150=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC12CC3C1NC23=T 17151=T -1427.66812827=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17152=T -1361.55561314=T Molecule=T pbc="F F F" N#CC12CC3C1OC23=T
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
Properties=species:S:1:pos:R:3 17153=T N#CC12CN3C1CC23=T -1426.07362670=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1427.07638684=T N#CC12NC3C1CC23=T Molecule=T pbc="F F F" 17154=T
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
Properties=species:S:1:pos:R:3 -1296.11641567=T N#CC12NC3C1NC23=T Molecule=T pbc="F F F" 17155=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 17156=T N#CC12NC3C1OC23=T -1229.26406688=T
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
Properties=species:S:1:pos:R:3 17157=T Molecule=T -1359.63229662=T pbc="F F F" N#CC12OC3C1CC23=T
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
Properties=species:S:1:pos:R:3 N#CC12OC3C1NC23=T -1228.03665836=T 17158=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17159=T N#CC12OC3C1OC23=T Molecule=T -1160.61704101=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1613.79559440=T pbc="F F F" Molecule=T O=CC12CC3C1CC23 17160=T
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
Properties=species:S:1:pos:R:3 -1481.64963034=T Molecule=T pbc="F F F" O=CC12CC3C1CN23 17161=T
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
Properties=species:S:1:pos:R:3 17162=T -1418.68784025=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 17163=T O=CC12CN3C1CC23 -1481.73748166=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17164=T Molecule=T -1354.65049894=T 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
Properties=species:S:1:pos:R:3 -1287.55028391=T 17165=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 17166=T Molecule=T pbc="F F F" O=CC12OC3C1CC23 -1417.66939239=T
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
Properties=species:S:1:pos:R:3 17167=T -1287.14052023=T pbc="F F F" O=CC12OC3C1NC23 Molecule=T
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
Properties=species:S:1:pos:R:3 O=CC12OC3C1OC23 pbc="F F F" Molecule=T -1219.46927158=T 17168=T
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
Properties=species:S:1:pos:R:3 CCC12CC3C1CC23=T -1922.38027839=T Molecule=T pbc="F F F" 17169=T
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
Properties=species:S:1:pos:R:3 CCC12CC3C1CN23=T Molecule=T 17170=T pbc="F F F" -1793.48732341=T
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
Properties=species:S:1:pos:R:3 -1728.74277893=T 17171=T CCC12CC3C1OC23=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1792.07479960=T CCC12CN3C1CC23=T Molecule=T pbc="F F F" 17172=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CCC12NC3C1NC23=T Molecule=T -1666.11607890=T 17173=T
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
Properties=species:S:1:pos:R:3 17174=T -1599.75632505=T CCC12NC3C1OC23=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 17175=T -1731.23838409=T CCC12OC3C1CC23=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1601.29748830=T 17176=T Molecule=T pbc="F F F" CCC12OC3C1NC23=T
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
Properties=species:S:1:pos:R:3 -1534.40686143=T CCC12OC3C1OC23=T 17177=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC12CC3C1CC23=T -1731.62367490=T Molecule=T 17178=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 COC12CC3C1OC23=T 17179=T -1535.95178975=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17180=T COC12CN3C1CC23=T Molecule=T pbc="F F F" -1602.77150805=T
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
Properties=species:S:1:pos:R:3 17181=T pbc="F F F" Molecule=T OCC12CC3C1CC23=T -1732.40115913=T
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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 
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H      -2.93907290       0.86161799      -1.07425348 
H      -2.44221930      -0.54596839      -2.08224348 
H      -4.26004551      -1.51426345      -0.02955074 
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H      -2.71992931      -2.52401838       2.15284819 
H      -1.02413928      -1.93191153       2.17859094 
H      -2.76943861       0.35736941       1.74275853 
16
Properties=species:S:1:pos:R:3 OCC12CC3C1OC23=T -1538.61744997=T 17182=T Molecule=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 -1601.78569067=T 17183=T Molecule=T pbc="F F F" OCC12CN3C1CC23=T
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
Properties=species:S:1:pos:R:3 17184=T OCC12NC3C1NC23=T -1477.38633100=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1409.59522805=T Molecule=T 17185=T pbc="F F F" OCC12NC3C1OC23=T
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
Properties=species:S:1:pos:R:3 OCC12OC3C1CC23=T -1542.09071488=T Molecule=T pbc="F F F" 17186=T
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
Properties=species:S:1:pos:R:3 OCC12OC3C1NC23=T Molecule=T pbc="F F F" -1411.72499519=T 17187=T
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
Properties=species:S:1:pos:R:3 17188=T OCC12OC3C1OC23=T -1344.56516676=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17189=T pbc="F F F" Molecule=T -1920.82844747=T CC1C2CC1C21CC1=T
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
Properties=species:S:1:pos:R:3 CC1C2CC1C21CO1=T Molecule=T -1735.62844033=T pbc="F F F" 17190=T
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
Properties=species:S:1:pos:R:3 CC1C2OC1C21CC1=T Molecule=T pbc="F F F" 17191=T -1726.86087803=T
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
Properties=species:S:1:pos:R:3 CC1C2OC1C21CN1=T Molecule=T 17192=T pbc="F F F" -1602.62027826=T
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
Properties=species:S:1:pos:R:3 17193=T pbc="F F F" Molecule=T CC1C2OC1C21CO1=T -1539.61581754=T
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
Properties=species:S:1:pos:R:3 CN1C2CC1C21CN1=T 17194=T Molecule=T pbc="F F F" -1663.03124235=T
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
Properties=species:S:1:pos:R:3 17195=T -1601.43993295=T Molecule=T pbc="F F F" CN1C2CC1C21CO1=T
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 
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H       0.38692084       1.84126674       3.30985593 
H      -1.42720049       1.80382389       3.01625541 
18
Properties=species:S:1:pos:R:3 17196=T OC1C2CC1C21CC1=T -1735.89450435=T Molecule=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 17197=T -1612.32533971=T Molecule=T pbc="F F F" OC1C2CC1C21CN1=T
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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 
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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
Properties=species:S:1:pos:R:3 -1549.44136080=T Molecule=T pbc="F F F" OC1C2CC1C21CO1=T 17198=T
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C       0.05837670       0.03868323      -0.03686544 
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C      -1.34995444      -0.64850682       0.03958316 
C      -0.57725445      -1.84745468       0.60326964 
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H       0.83655491      -3.54138603       0.42158188 
16
Properties=species:S:1:pos:R:3 -1486.51596627=T OC1C2NC1C21CN1=T pbc="F F F" 17199=T Molecule=T
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C       0.07622881       0.04809923      -0.05813934 
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N      -1.36495962      -0.07779815       1.46852173 
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C      -0.57694494      -1.88031433       0.59710654 
C      -0.09034789      -3.16487018       0.07712775 
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H      -0.76935324      -3.32882973       2.02633077 
15
Properties=species:S:1:pos:R:3 -1423.80894503=T 17200=T Molecule=T pbc="F F F" OC1C2NC1C21CO1=T
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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 
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H      -0.51352821      -3.58712472      -0.83620414 
H       0.82281329      -3.60910561       0.42815932 
16
Properties=species:S:1:pos:R:3 -1543.27545276=T 17201=T Molecule=T pbc="F F F" OC1C2OC1C21CC1=T
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
Properties=species:S:1:pos:R:3 17202=T -1418.23854347=T Molecule=T OC1C2OC1C21CN1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17203=T -1354.59088554=T Molecule=T OC1C2OC1C21CO1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1939.40272775=T Molecule=T pbc="F F F" C1CC11CC2CCC12=T 17204=T
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 
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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
Properties=species:S:1:pos:R:3 -1751.57220092=T C1CC11CC2COC12=T Molecule=T pbc="F F F" 17205=T
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 
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C      -0.27911931      -1.12416924      -1.05227784 
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H      -0.77414389       1.74451547      -0.90482089 
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H       1.73135670       1.10249568       0.85731301 
H       0.70878321      -1.37058170       1.72052717 
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H      -2.73720986      -1.82058076       0.26117779 
H       0.39501255      -1.21765619      -1.90909070 
18
Properties=species:S:1:pos:R:3 C1CC11CC2OCC12=T Molecule=T -1751.52639273=T pbc="F F F" 17206=T
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 
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H      -0.93903433      -0.89618057       1.88415918 
H      -0.24945601      -3.13201998       0.06434036 
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H      -2.46161627      -0.22732913      -1.19338696 
H       0.30299897      -1.19057088      -1.91610254 
17
Properties=species:S:1:pos:R:3 C1CC11NC2COC12=T 17207=T Molecule=T pbc="F F F" -1625.52813894=T
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 
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H       0.03999990      -3.06340777       0.17126664 
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H      -2.68165569      -1.81809046       0.44277393 
H       0.25743932      -1.17747416      -1.98018927 
18
Properties=species:S:1:pos:R:3 -1753.35495532=T C1CC11OC2CCC12=T 17208=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17209=T -1563.23464644=T Molecule=T pbc="F F F" C1CC11OC2COC12=T
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 
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H      -2.64462160      -1.73807850       0.52713107 
H       0.20654928      -1.19223178      -2.02671985 
17
Properties=species:S:1:pos:R:3 17210=T -1627.37740934=T C1NC11CC2COC12=T pbc="F F F" Molecule=T
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C      -0.00096918      -0.06603513       0.03593752 
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17
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1627.48032090=T C1NC11CC2OCC12=T 17211=T
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18
Properties=species:S:1:pos:R:3 -1686.90609512=T C1NC11CN2CCC12=T Molecule=T pbc="F F F" 17212=T
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C      -1.97667429      -2.18601244      -0.21341949 
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H       0.34169984      -1.19324539      -1.86336242 
18
Properties=species:S:1:pos:R:3 -1753.58713383=T C1OC11CC2CCC12=T Molecule=T pbc="F F F" 17213=T
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C      -0.43623317      -2.17160761      -0.01162416 
C      -1.96144513      -2.27048276      -0.30083127 
C      -1.82513112      -1.22413386      -1.44953335 
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16
Properties=species:S:1:pos:R:3 17214=T -1564.40746164=T Molecule=T pbc="F F F" C1OC11CC2COC12=T
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16
Properties=species:S:1:pos:R:3 17215=T pbc="F F F" Molecule=T -1565.15419791=T C1OC11CC2OCC12=T
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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
Properties=species:S:1:pos:R:3 17216=T Molecule=T -1624.32332076=T pbc="F F F" C1OC11CN2CCC12=T
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
Properties=species:S:1:pos:R:3 C#CC12CC3CC1C23=T 17217=T Molecule=T pbc="F F F" -1656.40850742=T
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
Properties=species:S:1:pos:R:3 17218=T -1536.31574524=T Molecule=T C#CC12CC3CC1N23=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C#CC12CC3CN1C23=T Molecule=T -1528.68836764=T pbc="F F F" 17219=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1462.37191194=T Molecule=T 17220=T C#CC12CC3OC1C23=T
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
Properties=species:S:1:pos:R:3 17221=T -1522.97238389=T Molecule=T pbc="F F F" C#CC12CN3CC1C23=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T C#CC12OC3CC1C23=T -1461.32773618=T 17222=T
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
Properties=species:S:1:pos:R:3 -1574.12821082=T N#CC12CC3CC1C23=T Molecule=T pbc="F F F" 17223=T
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
Properties=species:S:1:pos:R:3 17224=T N#CC12CC3CC1N23=T Molecule=T pbc="F F F" -1452.36878349=T
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
Properties=species:S:1:pos:R:3 17225=T pbc="F F F" Molecule=T -1445.08967365=T N#CC12CC3CN1C23=T
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
Properties=species:S:1:pos:R:3 -1442.70388265=T 17226=T N#CC12CC3NC1C23=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 17227=T Molecule=T -1379.26581288=T pbc="F F F" N#CC12CC3OC1C23=T
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
Properties=species:S:1:pos:R:3 -1439.80667143=T N#CC12CN3CC1C23=T 17228=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 17229=T pbc="F F F" Molecule=T -1441.54926523=T N#CC12NC3CC1C23=T
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
Properties=species:S:1:pos:R:3 -1376.59701511=T Molecule=T pbc="F F F" 17230=T N#CC12OC3CC1C23=T
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
Properties=species:S:1:pos:R:3 -1632.27951332=T Molecule=T pbc="F F F" O=CC12CC3CC1C23 17231=T
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
Properties=species:S:1:pos:R:3 17232=T pbc="F F F" Molecule=T -1512.16980838=T 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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 17233=T O=CC12CC3CN1C23 -1505.55021099=T
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
Properties=species:S:1:pos:R:3 17234=T -1437.90594525=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 -1497.78854637=T 17235=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 17236=T -1438.02768209=T Molecule=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 CCC12CC3CC1C23=T 17237=T -1937.30684613=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1820.01340369=T CCC12CC3CC1N23=T Molecule=T pbc="F F F" 17238=T
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
Properties=species:S:1:pos:R:3 -1812.86481582=T Molecule=T CCC12CC3CN1C23=T pbc="F F F" 17239=T
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
Properties=species:S:1:pos:R:3 CCC12CC3OC1C23=T Molecule=T pbc="F F F" -1743.38571239=T 17240=T
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
Properties=species:S:1:pos:R:3 CCC12CN3CC1C23=T Molecule=T pbc="F F F" 17241=T -1804.21648031=T
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
Properties=species:S:1:pos:R:3 CCC12OC3CC1C23=T -1746.42034818=T Molecule=T 17242=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1743.08576286=T 17243=T Molecule=T pbc="F F F" COC12CC3CC1C23=T
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
Properties=species:S:1:pos:R:3 COC12CC3OC1C23=T 17244=T Molecule=T pbc="F F F" -1548.56535758=T
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
Properties=species:S:1:pos:R:3 17245=T Molecule=T pbc="F F F" -1609.53857016=T COC12CN3CC1C23=T
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
Properties=species:S:1:pos:R:3 17246=T pbc="F F F" Molecule=T -1748.66557706=T OCC12CC3CC1C23=T
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
Properties=species:S:1:pos:R:3 17247=T -1632.44015574=T Molecule=T OCC12CC3CC1N23=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1624.60256247=T Molecule=T OCC12CC3CN1C23=T pbc="F F F" 17248=T
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
Properties=species:S:1:pos:R:3 OCC12CC3OC1C23=T pbc="F F F" Molecule=T -1553.59108092=T 17249=T
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
Properties=species:S:1:pos:R:3 17250=T Molecule=T -1615.13532711=T pbc="F F F" OCC12CN3CC1C23=T
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
Properties=species:S:1:pos:R:3 OCC12OC3CC1C23=T 17251=T -1556.97147443=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17252=T Molecule=T -1951.37498091=T C1CC11CC2CC1C2=T
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
Properties=species:S:1:pos:R:3 C1CC11CC2CC1O2=T 17253=T Molecule=T -1761.26973226=T pbc="F F F"
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 
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H      -0.33256745       1.97365475      -0.93299648 
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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
Properties=species:S:1:pos:R:3 17254=T -1760.93966228=T Molecule=T C1CC11OC2CC1C2=T pbc="F F F"
C      -0.05726680       1.46438313       0.01293026 
C       1.27657279       0.72091795       0.02364058 
C      -0.01245623      -0.02487441      -0.07934809 
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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 
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H      -0.32439049       2.03639058      -0.87007017 
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H      -1.46704877      -2.61751268       1.10140982 
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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
Properties=species:S:1:pos:R:3 -1637.14208419=T Molecule=T 17255=T pbc="F F F" C1NC11CC2CC1O2=T
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
Properties=species:S:1:pos:R:3 C1OC11CC2CC1C2=T -1765.90012463=T Molecule=T pbc="F F F" 17256=T
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
Properties=species:S:1:pos:R:3 -1574.74505263=T Molecule=T pbc="F F F" C1OC11CC2CC1O2=T 17257=T
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
Properties=species:S:1:pos:R:3 17258=T CC12CCC1C21CC1=T Molecule=T pbc="F F F" -1925.89495892=T
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
Properties=species:S:1:pos:R:3 CC12CCC1C21CO1=T 17259=T Molecule=T -1741.11036305=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CCO1C21CC1=T 17260=T Molecule=T pbc="F F F" -1732.06544157=T
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
Properties=species:S:1:pos:R:3 17261=T CC12CCO1C21CN1=T Molecule=T pbc="F F F" -1608.40152300=T
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
Properties=species:S:1:pos:R:3 -1546.46320086=T 17262=T Molecule=T pbc="F F F" CC12CCO1C21CO1=T
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
Properties=species:S:1:pos:R:3 17263=T Molecule=T -1792.74435220=T pbc="F F F" CC12CNC1C21CC1=T
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
Properties=species:S:1:pos:R:3 OC12CCC1C21CC1=T Molecule=T 17264=T pbc="F F F" -1741.10220543=T
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
Properties=species:S:1:pos:R:3 17265=T OC12CCC1C21CN1=T Molecule=T pbc="F F F" -1618.06077626=T
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
Properties=species:S:1:pos:R:3 -1555.14855942=T OC12CCC1C21CO1=T Molecule=T pbc="F F F" 17266=T
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 
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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
Properties=species:S:1:pos:R:3 OC12CNC1C21CC1=T pbc="F F F" Molecule=T -1609.33274705=T 17267=T
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 
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H      -2.88299925      -0.14793523      -1.07700233 
H      -2.72735381      -1.97054515      -1.08624846 
22
Properties=species:S:1:pos:R:3 CC1CC1CC1CC1=T 17268=T -2077.72840506=T Molecule=T pbc="F F F"
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 
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H       1.53685024       1.03309714       2.24383874 
H       0.06859354       0.47289647       3.02409333 
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H       3.77460455      -0.16603566       2.55943468 
H       2.72836113       1.05498596       4.50095656 
H       2.75430226      -0.47219687       5.48983997 
20
Properties=species:S:1:pos:R:3 17269=T CC1CC1CC1CO1=T Molecule=T pbc="F F F" -1890.79960934=T
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 
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H       2.99311987      -1.02526618       2.69429829 
H       3.37365959      -0.48474741       5.12625286 
H       1.95281872       0.68170691       5.10063514 
21
Properties=species:S:1:pos:R:3 -1949.01429029=T 17270=T Molecule=T pbc="F F F" CC1CC1CN1CC1=T
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
Properties=species:S:1:pos:R:3 CC1CC1OC1CC1=T -1886.86135991=T 17271=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17272=T Molecule=T -1949.73592618=T pbc="F F F" CC1CN1CC1CC1=T
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
Properties=species:S:1:pos:R:3 17273=T CC1CN1CC1CN1=T Molecule=T pbc="F F F" -1825.24055756=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" CC1CN1CC1CO1=T Molecule=T -1761.61046990=T 17274=T
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
Properties=species:S:1:pos:R:3 -1827.01515434=T CC1NC1CN1CC1=T Molecule=T pbc="F F F" 17275=T
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
Properties=species:S:1:pos:R:3 17276=T CC1OC1CC1CC1=T pbc="F F F" -1893.51735285=T Molecule=T
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
Properties=species:S:1:pos:R:3 CC1OC1CC1CO1=T -1706.10035476=T Molecule=T 17277=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1764.57356961=T 17278=T Molecule=T CC1OC1CN1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1947.93936657=T 17279=T Molecule=T CN1CC1CC1CC1=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1760.46212757=T 17280=T Molecule=T pbc="F F F" CN1CC1CC1CO1=T
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
Properties=species:S:1:pos:R:3 CN1CC1CN1CC1=T 17281=T -1819.02193873=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17282=T Molecule=T pbc="F F F" OC1CC1CC1CC1=T -1890.14323443=T
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
Properties=species:S:1:pos:R:3 17283=T -1703.31609525=T OC1CC1CC1CO1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1761.35632856=T Molecule=T OC1CC1CN1CC1=T pbc="F F F" 17284=T
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
Properties=species:S:1:pos:R:3 OC1CC1OC1CC1=T -1698.35249535=T Molecule=T pbc="F F F" 17285=T
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
Properties=species:S:1:pos:R:3 -1935.02898675=T pbc="F F F" Molecule=T 17286=T CC12CCC1C1CC21=T
C      -0.00988891       1.51894761      -0.01449809 
C      -0.00125664       0.00678315       0.00623951 
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C       1.15408644      -2.14153851      -0.74469124 
C       1.17665681      -0.64072115      -0.77026814 
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H       0.22513270      -2.70264986      -0.77640011 
H       1.79218042      -0.10001379      -1.48166823 
19
Properties=species:S:1:pos:R:3 -1810.46584712=T 17287=T Molecule=T CC12CCC1C1NC21=T pbc="F F F"
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 
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C       1.68196590      -1.36016806       0.12449053 
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C       1.00897287      -0.61972153      -0.98012623 
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H      -2.12998747      -0.11039591       0.61589136 
H      -1.66086361      -1.37333204      -0.54824051 
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H       2.72642848      -1.61179812       0.26737164 
H       1.52821800      -2.49674417      -1.55255895 
H       1.41553659      -0.16494610      -1.87740624 
18
Properties=species:S:1:pos:R:3 CC12CCC1C1OC21=T 17288=T Molecule=T pbc="F F F" -1748.97493923=T
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
Properties=species:S:1:pos:R:3 CC12CCC1N1CC21=T 17289=T -1808.55194324=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17290=T CC12COC1C1CC21=T -1747.82847943=T Molecule=T pbc="F F F"
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 
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H      -1.64270483      -1.34703166      -0.77711640 
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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
Properties=species:S:1:pos:R:3 CC12COC1C1CN21=T Molecule=T 17291=T pbc="F F F" -1621.69468359=T
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
Properties=species:S:1:pos:R:3 -1620.12590992=T Molecule=T pbc="F F F" 17292=T CC12COC1C1NC21=T
C      -0.03161897       1.54862685      -0.02803720 
C       0.01788664       0.03974575       0.00315737 
C      -1.29830648      -0.77936122       0.06093077 
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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
Properties=species:S:1:pos:R:3 -1558.01502268=T Molecule=T pbc="F F F" CC12COC1C1OC21=T 17293=T
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 
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C       1.55902597      -1.42790956       0.47138101 
O       0.99795685      -2.05173690      -0.68540295 
C       1.19870983      -0.64175891      -0.72786898 
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H      -0.72235668       1.95472459       0.72169029 
H      -2.19097885      -0.17944355       0.27412087 
H      -1.47757280      -1.45557798      -0.77191057 
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H       2.51108853      -1.80939189       0.82384014 
H       1.80928800      -0.24585265      -1.53284683 
18
Properties=species:S:1:pos:R:3 17294=T -1750.35420504=T CC12OCC1C1CC21=T Molecule=T pbc="F F F"
C      -0.09589308       1.48463320      -0.01185036 
C       0.04565711      -0.01212381       0.05240134 
O      -1.23379244      -0.71319125      -0.01580283 
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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 
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H      -0.79209102       1.84591640       0.75037244 
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H       1.84230665      -2.65751581      -1.35773535 
H       0.09767193      -2.60407006      -0.83337717 
H       1.83489533      -0.11066285      -1.45390586 
17
Properties=species:S:1:pos:R:3 17295=T CC12OCC1C1NC21=T Molecule=T pbc="F F F" -1622.79470769=T
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C       0.02394914       0.01133902       0.06325800 
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C       1.61018359      -1.41005526       0.47387511 
N       1.00919654      -2.11585884      -0.67753870 
C       1.18640727      -0.64891791      -0.74079596 
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H       1.77284525      -2.52854017      -1.21214220 
H       1.77250379      -0.19785559      -1.53407753 
16
Properties=species:S:1:pos:R:3 pbc="F F F" 17296=T Molecule=T -1560.87583835=T CC12OCC1C1OC21=T
C      -0.07345986       1.52179677       0.00416928 
C       0.03674685       0.02286906       0.06403232 
O      -1.21311510      -0.66085028       0.27517009 
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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 
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H      -0.68231100       1.81793539      -0.85766147 
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H       2.68866350      -1.74456590       0.20188186 
H       1.35010647      -0.27443283      -1.92708667 
17
Properties=species:S:1:pos:R:3 -1622.75956716=T 17297=T Molecule=T CC12OCC1N1CC21=T pbc="F F F"
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C       0.03637196      -0.02716991       0.04801005 
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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 
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H       1.89907339      -2.71304554      -1.18868590 
H       0.13680499      -2.62708215      -0.71297537 
H       1.94680417      -0.14676292      -1.29099971 
18
Properties=species:S:1:pos:R:3 17298=T OC12CCC1C1CC21=T Molecule=T pbc="F F F" -1749.32320698=T
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C       0.01741389       0.00098820       0.00737462 
C      -1.36770578      -0.69422408      -0.00332411 
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C       1.17336804      -2.14053381      -0.72934777 
C       1.20878413      -0.63894301      -0.75494874 
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H       1.97541628      -2.62322163      -1.27996332 
H       0.23486562      -2.68387844      -0.77233644 
H       1.82111270      -0.09566106      -1.46808201 
17
Properties=species:S:1:pos:R:3 -1623.80248790=T Molecule=T 17299=T pbc="F F F" OC12CCC1C1NC21=T
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 
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H       0.93301147      -0.17376175       2.15724049 
16
Properties=species:S:1:pos:R:3 -1561.94448697=T 17300=T Molecule=T pbc="F F F" OC12CCC1C1OC21=T
O      -0.04248613       1.42489395       0.00198363 
C       0.00190092       0.02989525      -0.02009890 
C       0.42934015      -0.71690640      -1.31928404 
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O       0.33130972      -2.06153507       1.15739358 
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H       0.98746967      -0.25360486       2.14185734 
17
Properties=species:S:1:pos:R:3 -1622.50542583=T 17301=T Molecule=T OC12CCC1N1CC21=T pbc="F F F"
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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 
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C       1.20658750      -2.14933919      -0.62909092 
C       1.20840661      -0.67887078      -0.70318902 
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H       0.27760032      -2.71027382      -0.63350450 
H       1.92140094      -0.12334193      -1.30935130 
16
Properties=species:S:1:pos:R:3 17302=T -1560.94737443=T Molecule=T pbc="F F F" OC12COC1C1CC21=T
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C       1.11854612      -2.15796116      -0.72775489 
C       1.18998327      -0.65613852      -0.76080315 
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H       1.81486584      -0.13144267      -1.47610339 
15
Properties=species:S:1:pos:R:3 17303=T -1432.38574445=T Molecule=T OC12COC1C1NC21=T pbc="F F F"
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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
Properties=species:S:1:pos:R:3 OC12COC1C1OC21=T -1369.73143401=T Molecule=T pbc="F F F" 17304=T
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 
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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
Properties=species:S:1:pos:R:3 -1734.81958063=T Molecule=T CC12COC1C1CC21=T pbc="F F F" 17305=T
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
Properties=species:S:1:pos:R:3 17306=T CC12COC1C1CN21=T Molecule=T -1610.15603948=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12COC1C1NC21=T -1614.53480055=T Molecule=T 17307=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1551.78385365=T 17308=T Molecule=T pbc="F F F" CC12COC1C1OC21=T
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
Properties=species:S:1:pos:R:3 17309=T Molecule=T -1608.62554388=T pbc="F F F" CC12COC1N1CC21=T
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
Properties=species:S:1:pos:R:3 17310=T Molecule=T pbc="F F F" -1917.97516191=T CC1C2C3CC3C12C=T
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
Properties=species:S:1:pos:R:3 17311=T CC1C2C3CC3C12O=T -1730.17036297=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1793.70067663=T CC1C2C3CN3C12C=T Molecule=T 17312=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17313=T Molecule=T -1793.98995850=T pbc="F F F" CC1C2C3NC3C12C=T
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
Properties=species:S:1:pos:R:3 CC1C2C3NC3C12O=T -1605.93854834=T Molecule=T 17314=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2C3OC3C12C=T 17315=T Molecule=T -1733.97244284=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1C2C3OC3C12O=T -1545.13413581=T Molecule=T pbc="F F F" 17316=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1792.51782128=T Molecule=T CC1C2N3CC3C12C=T 17317=T
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
Properties=species:S:1:pos:R:3 17318=T -1604.07421770=T Molecule=T pbc="F F F" CC1C2N3CC3C12O=T
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
Properties=species:S:1:pos:R:3 17319=T CC1N2C3CC3C12C=T Molecule=T -1793.51556134=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17320=T Molecule=T CN1C2C3CC3C12C=T pbc="F F F" -1790.29957531=T
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
Properties=species:S:1:pos:R:3 17321=T CN1C2C3NC3C12C=T Molecule=T pbc="F F F" -1665.99685210=T
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 
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H      -0.52474109      -2.16240122       1.31099103 
H       0.94264107      -2.35045041       2.29931712 
17
Properties=species:S:1:pos:R:3 CN1C2C3OC3C12C=T 17322=T Molecule=T -1605.07133025=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2C3CC3C12O=T 17323=T Molecule=T pbc="F F F" -1546.92253779=T
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 
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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
Properties=species:S:1:pos:R:3 17324=T pbc="F F F" Molecule=T OC1C2C3NC3C12O=T -1426.23426913=T
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
Properties=species:S:1:pos:R:3 OC1C2C3OC3C12O=T -1363.07983364=T Molecule=T 17325=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T OC1C2N3CC3C12O=T 17326=T -1420.19511800=T
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
Properties=species:S:1:pos:R:3 CC12CC1CC1CC21=T -1956.55632660=T Molecule=T pbc="F F F" 17327=T
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
Properties=species:S:1:pos:R:3 17328=T -1773.93036330=T Molecule=T pbc="F F F" CC12CC1CC1OC21=T
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
Properties=species:S:1:pos:R:3 17329=T Molecule=T -1829.46683384=T pbc="F F F" CC12CC1CN1CC21=T
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
Properties=species:S:1:pos:R:3 -1764.57921720=T Molecule=T pbc="F F F" CC12CC1OC1CC21=T 17330=T
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
Properties=species:S:1:pos:R:3 CC12CN1CC1NC21=T -1708.81245068=T Molecule=T pbc="F F F" 17331=T
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
Properties=species:S:1:pos:R:3 -1647.32217031=T CC12CN1CC1OC21=T Molecule=T 17332=T pbc="F F F"
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 
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H       1.58458448      -2.27029357      -1.97566539 
H       0.00786446      -0.11083370      -2.25965991 
18
Properties=species:S:1:pos:R:3 17333=T -1708.31358066=T Molecule=T pbc="F F F" CC12NC1CC1NC21=T
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 
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C       0.24856945      -0.62779312      -1.38076349 
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H      -0.98023957       1.88347794      -0.36398429 
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H      -0.91250106      -0.18929223       1.73467497 
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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
Properties=species:S:1:pos:R:3 -1647.23557400=T 17334=T Molecule=T pbc="F F F" CC12NC1CC1OC21=T
C      -0.01079545       1.55179405       0.02742894 
C       0.11114243       0.05099153       0.01212245 
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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 
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H       2.19172883      -2.19935446      -1.52911507 
H       0.73817801      -0.03598471      -2.16465985 
18
Properties=species:S:1:pos:R:3 17335=T Molecule=T -1708.73589453=T pbc="F F F" CC12NC1CN1CC21=T
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 
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C      -0.31330240      -2.05100344      -1.51463140 
C       0.22974149      -0.67639711      -1.37049176 
H       0.73979311       1.99823436      -0.59212186 
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H       0.38740450      -0.03830745      -2.23653043 
18
Properties=species:S:1:pos:R:3 17336=T pbc="F F F" Molecule=T -1776.64245923=T CC12OC1CC1CC21=T
C      -0.07396918       1.52049928       0.04469775 
C       0.15465096       0.03696963      -0.04188896 
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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 
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H      -1.07107575      -2.29099273      -0.78250199 
H       0.39717534       0.00860449      -2.26779226 
17
Properties=species:S:1:pos:R:3 17337=T Molecule=T -1648.59162196=T pbc="F F F" CC12OC1CC1NC21=T
C      -0.05981509       1.53907262       0.04360761 
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C       1.51470885      -1.97544269       0.24634666 
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C       0.28483851      -0.62104687      -1.39713564 
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H       1.80205131      -2.18712851      -1.98938595 
H      -0.47643139      -2.19023332      -2.46505167 
H       0.34001441       0.00233024      -2.28334000 
16
Properties=species:S:1:pos:R:3 -1586.67024258=T CC12OC1CC1OC21=T Molecule=T pbc="F F F" 17338=T
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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
Properties=species:S:1:pos:R:3 -1648.58785691=T Molecule=T pbc="F F F" 17339=T CC12OC1CN1CC21=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" OC12CC1CC1CC21=T Molecule=T -1768.83059385=T 17340=T
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
Properties=species:S:1:pos:R:3 -1646.93750700=T Molecule=T OC12CC1CC1NC21=T pbc="F F F" 17341=T
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
Properties=species:S:1:pos:R:3 -1585.66371739=T 17342=T OC12CC1CC1OC21=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CC1CN1CC21=T Molecule=T 17343=T pbc="F F F" -1641.42985639=T
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
Properties=species:S:1:pos:R:3 -1575.92728047=T 17344=T Molecule=T OC12CC1OC1CC21=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -2078.94765596=T 17345=T CC1CC1C1CC1C=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 17346=T CC1CC1C1CC1O=T Molecule=T pbc="F F F" -1891.37440801=T
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
Properties=species:S:1:pos:R:3 17347=T -1949.00111259=T Molecule=T CC1CC1C1CN1C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC1CC1C1OC1C=T -1894.92297406=T Molecule=T pbc="F F F" 17348=T
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
Properties=species:S:1:pos:R:3 -1952.18446813=T Molecule=T CC1CC1N1CC1C=T pbc="F F F" 17349=T
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
Properties=species:S:1:pos:R:3 -1765.49726355=T Molecule=T 17350=T pbc="F F F" CC1CN1C1CC1O=T
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
Properties=species:S:1:pos:R:3 17351=T CC1NC1C1CN1C=T Molecule=T pbc="F F F" -1825.91701277=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T -1833.64918445=T CC1NC1C1NC1C=T 17352=T
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
Properties=species:S:1:pos:R:3 -1771.50880426=T Molecule=T pbc="F F F" 17353=T CC1NC1C1OC1C=T
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
Properties=species:S:1:pos:R:3 17354=T CC1OC1C1CC1O=T pbc="F F F" -1706.88285907=T Molecule=T
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
Properties=species:S:1:pos:R:3 17355=T CC1OC1C1CN1C=T Molecule=T pbc="F F F" -1764.01006611=T
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
Properties=species:S:1:pos:R:3 CC1OC1C1OC1C=T 17356=T Molecule=T -1708.86955405=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17357=T -1759.15188780=T Molecule=T CN1CC1C1CC1O=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CN1CC1C1CN1C=T -1818.20303887=T Molecule=T 17358=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17359=T -1703.65055779=T Molecule=T pbc="F F F" OC1CC1C1CC1O=T
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
Properties=species:S:1:pos:R:3 17360=T -1778.93475132=T CC=OC1CC2CC12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1651.95695525=T Molecule=T 17361=T pbc="F F F" CC=OC1CC2CN12=T
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
Properties=species:S:1:pos:R:3 -1651.45745771=T CC=OC1CC2NC12=T Molecule=T pbc="F F F" 17362=T
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
Properties=species:S:1:pos:R:3 CC=OC1CC2OC12=T -1589.51286047=T Molecule=T pbc="F F F" 17363=T
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
Properties=species:S:1:pos:R:3 17364=T Molecule=T -1651.67771353=T pbc="F F F" CC=OC1CN2CC12=T
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
Properties=species:S:1:pos:R:3 CC=OC1OC2CC12=T 17365=T Molecule=T pbc="F F F" -1584.33527985=T
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
Properties=species:S:1:pos:R:3 -1666.10101868=T 17366=T Molecule=T pbc="F F F" CC=ON1CC2CC12=T
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
Properties=species:S:1:pos:R:3 -1672.31712748=T 17367=T Molecule=T pbc="F F F" NC=OC1CC2CC12=T
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
Properties=species:S:1:pos:R:3 NC=OC1CC2CN12=T 17368=T Molecule=T pbc="F F F" -1547.93220053=T
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 
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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
Properties=species:S:1:pos:R:3 NC=OC1CC2NC12=T Molecule=T -1550.08706805=T pbc="F F F" 17369=T
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 
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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
Properties=species:S:1:pos:R:3 -1487.40640221=T 17370=T Molecule=T NC=OC1CC2OC12=T pbc="F F F"
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 
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H      -2.60797027      -2.85063941      -1.93336554 
H      -0.32441910      -3.25249371      -0.19109627 
15
Properties=species:S:1:pos:R:3 -1477.67624038=T 17371=T Molecule=T NC=OC1OC2CC12=T pbc="F F F"
N       0.03751417       1.19575163       0.43098307 
C       0.04825285      -0.02764129      -0.17167396 
O       0.94557503      -0.41738504      -0.88825049 
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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 
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H      -0.59542357      -0.51564888       2.73883451 
H      -3.18418955      -0.07747591       0.98300852 
16
Properties=species:S:1:pos:R:3 17372=T -1556.00950241=T NC=ON1CC2CC12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 CCCC1CC2CC12=T -2079.13339876=T Molecule=T pbc="F F F" 17374=T
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
Properties=species:S:1:pos:R:3 CCCC1CC2OC12=T pbc="F F F" Molecule=T -1891.93351895=T 17375=T
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
Properties=species:S:1:pos:R:3 -1889.29797918=T CCCC1OC2CC12=T 17376=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 17377=T -1892.79948202=T Molecule=T pbc="F F F" CCOC1CC2CC12=T
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
Properties=species:S:1:pos:R:3 -1766.10783026=T 17378=T Molecule=T CCOC1CC2CN12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1767.58310502=T 17379=T Molecule=T pbc="F F F" CCOC1CC2NC12=T
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
Properties=species:S:1:pos:R:3 CCOC1CC2OC12=T 17380=T -1705.87507886=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1765.96538561=T CCOC1CN2CC12=T 17381=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 17382=T -1702.24995666=T Molecule=T pbc="F F F" CCOC1OC2CC12=T
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
Properties=species:S:1:pos:R:3 17383=T -1939.60604082=T C1C2CC3CCC3C12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 C1C2CC3CCO3C12=T -1755.41506891=T Molecule=T pbc="F F F" 17384=T
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
Properties=species:S:1:pos:R:3 C1C2CC3COC3C12=T -1749.16130954=T Molecule=T pbc="F F F" 17385=T
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
Properties=species:S:1:pos:R:3 17386=T -1624.33900849=T Molecule=T pbc="F F F" C1C2CC3COC3N12=T
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
Properties=species:S:1:pos:R:3 C1C2N1CC21CCC1=T -1812.76880687=T Molecule=T 17387=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17388=T Molecule=T C1C2N1CC21CCO1=T -1626.81202331=T
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
Properties=species:S:1:pos:R:3 17389=T Molecule=T -1621.93627474=T pbc="F F F" C1C2N1CC21COC1=T
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
Properties=species:S:1:pos:R:3 -1752.01647763=T 17390=T Molecule=T pbc="F F F" C1C2OC3CCC3C12=T
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
Properties=species:S:1:pos:R:3 17391=T C1C2OC3COC3C12=T -1559.78271685=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1813.54691861=T 17392=T Molecule=T pbc="F F F" C1CC2C1CC1NC21=T
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
Properties=species:S:1:pos:R:3 C1CC2C1CC1OC21=T 17393=T Molecule=T -1751.48372209=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1CC2CC3NC23O1=T Molecule=T 17394=T pbc="F F F" -1627.85431654=T
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
Properties=species:S:1:pos:R:3 C1CC2CC3OC23O1=T 17395=T Molecule=T pbc="F F F" -1565.14164772=T
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
Properties=species:S:1:pos:R:3 -1622.91769955=T C1OCC11CC2NC12=T Molecule=T pbc="F F F" 17396=T
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
Properties=species:S:1:pos:R:3 C1OCC11CC2OC12=T pbc="F F F" Molecule=T -1560.26966420=T 17397=T
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
Properties=species:S:1:pos:R:3 17398=T -1938.43824570=T Molecule=T pbc="F F F" CC1CC11CC2CC12=T
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
Properties=species:S:1:pos:R:3 17399=T CC1CC11CC2NC12=T Molecule=T pbc="F F F" -1811.61795450=T
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
Properties=species:S:1:pos:R:3 CC1CC11CC2OC12=T Molecule=T 17400=T pbc="F F F" -1749.68214240=T
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
Properties=species:S:1:pos:R:3 17401=T CC1CC11CN2CC12=T Molecule=T pbc="F F F" -1811.50814034=T
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
Properties=species:S:1:pos:R:3 -1746.73598544=T CC1CC11OC2CC12=T Molecule=T pbc="F F F" 17402=T
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
Properties=species:S:1:pos:R:3 -1689.36655975=T CC1NC11CC2NC12=T Molecule=T pbc="F F F" 17403=T
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
Properties=species:S:1:pos:R:3 17404=T pbc="F F F" Molecule=T CC1NC11CC2OC12=T -1627.08561744=T
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 
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H      -0.86403720      -0.53692105      -0.36865086 
H       1.25015214      -1.49510914      -0.57700396 
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H       0.89347412       0.78233889       2.94011042 
H       1.33957018      -1.97803537       3.98910967 
H       0.10277237      -2.93811081       1.55040512 
18
Properties=species:S:1:pos:R:3 17405=T -1689.27808091=T Molecule=T pbc="F F F" CC1NC11CN2CC12=T
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
Properties=species:S:1:pos:R:3 CC1OC11CC2CC12=T -1755.85871810=T 17406=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1628.42346763=T 17407=T Molecule=T pbc="F F F" CC1OC11CC2NC12=T
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
Properties=species:S:1:pos:R:3 CC1OC11CC2OC12=T -1565.66812816=T Molecule=T 17408=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17409=T -1628.02813666=T CC1OC11CN2CC12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CN1CC11CC2NC12=T 17410=T -1682.83983376=T
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
Properties=species:S:1:pos:R:3 CN1CC11CC2OC12=T -1620.46288250=T Molecule=T pbc="F F F" 17411=T
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
Properties=species:S:1:pos:R:3 -1749.76622867=T 17412=T Molecule=T OC1CC11CC2CC12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1CC11CC2CN12=T pbc="F F F" Molecule=T 17413=T -1624.72680935=T
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
Properties=species:S:1:pos:R:3 17414=T Molecule=T pbc="F F F" -1622.53366375=T OC1CC11CC2NC12=T
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
Properties=species:S:1:pos:R:3 -1560.57086874=T 17415=T OC1CC11CC2OC12=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 17416=T OC1CC11CN2CC12=T Molecule=T pbc="F F F" -1622.79470769=T
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
Properties=species:S:1:pos:R:3 17417=T Molecule=T OC1CC11OC2CC12=T pbc="F F F" -1557.70691553=T
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
Properties=species:S:1:pos:R:3 CC12CC3CC13C2=O pbc="F F F" Molecule=T -1642.15462983=T 17418=T
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
Properties=species:S:1:pos:R:3 -1522.27271083=T Molecule=T CC12CC3CN13C2=O pbc="F F F" 17419=T
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
Properties=species:S:1:pos:R:3 17420=T Molecule=T -1520.52133190=T pbc="F F F" 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
Properties=species:S:1:pos:R:3 17421=T CC12CN3CC13C2=O Molecule=T -1513.25226222=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12OC3CC13C2=O 17422=T Molecule=T pbc="F F F" -1447.21818577=T
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
Properties=species:S:1:pos:R:3 17423=T OC12CC3CC13C2=O Molecule=T -1457.14099301=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC12CC3C1N3C2=N Molecule=T pbc="F F F" -1388.51404744=T 17424=T
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
Properties=species:S:1:pos:R:3 -1334.65051715=T OC12CC3C1N3C2=O Molecule=T pbc="F F F" 17425=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 17426=T -1328.13006625=T OC12CN3CC13C2=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
Properties=species:S:1:pos:R:3 17427=T CC12CC3CC13C2O=T Molecule=T pbc="F F F" -1756.50505286=T
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
Properties=species:S:1:pos:R:3 -1638.00302718=T CC12CC3CC1ON23=T Molecule=T pbc="F F F" 17428=T
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
Properties=species:S:1:pos:R:3 17429=T CC12CN3CC13C2O=T Molecule=T -1629.52976682=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1567.95038010=T 17430=T Molecule=T pbc="F F F" CC12OC3CC13C2O=T
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
Properties=species:S:1:pos:R:3 CC1C2C3CC1CC23=T -1939.34499688=T Molecule=T 17431=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1822.41990250=T CC1C2C3CC1CN23=T Molecule=T pbc="F F F" 17432=T
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
Properties=species:S:1:pos:R:3 CC1C2C3CC1OC23=T Molecule=T pbc="F F F" -1753.01610021=T 17433=T
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
Properties=species:S:1:pos:R:3 17434=T CC1C2C3N2CC13C=T -1813.11142704=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17435=T pbc="F F F" Molecule=T CC1C2C3N2CC13O=T -1626.26734509=T
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
Properties=species:S:1:pos:R:3 CC1C2C3OC1CC23=T 17436=T Molecule=T pbc="F F F" -1749.73171565=T
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
Properties=species:S:1:pos:R:3 -1814.71471373=T 17437=T Molecule=T CC1N2C3CC1CC23=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17438=T -1629.32645375=T Molecule=T pbc="F F F" CC1N2C3CC1OC23=T
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
Properties=species:S:1:pos:R:3 OC1C2C3CC1OC23=T -1570.81182328=T Molecule=T 17439=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 OC1C2C3N2CC13O=T Molecule=T pbc="F F F" 17440=T -1443.07662328=T
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
Properties=species:S:1:pos:R:3 17441=T CC12CC1C1COC21=T Molecule=T pbc="F F F" -1734.87291893=T
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
Properties=species:S:1:pos:R:3 CC12CN1C1COC21=T 17442=T Molecule=T pbc="F F F" -1610.29848413=T
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
Properties=species:S:1:pos:R:3 CC12NC1C1COC21=T 17443=T Molecule=T pbc="F F F" -1616.32571258=T
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 
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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
Properties=species:S:1:pos:R:3 -1555.13036165=T pbc="F F F" Molecule=T 17444=T CC12OC1C1COC21=T
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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
Properties=species:S:1:pos:R:3 CC1C2C1C1CCN21=T 17445=T Molecule=T pbc="F F F" -1800.23869779=T
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
Properties=species:S:1:pos:R:3 CC1C2C3CC3CC12=T -1940.90749546=T Molecule=T pbc="F F F" 17446=T
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
Properties=species:S:1:pos:R:3 -1814.14242510=T CC1C2C3CC3CN12=T Molecule=T pbc="F F F" 17447=T
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
Properties=species:S:1:pos:R:3 17448=T pbc="F F F" Molecule=T -1753.72204836=T CC1C2C3CC3OC12=T
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
Properties=species:S:1:pos:R:3 17449=T -1817.63514280=T Molecule=T pbc="F F F" CC1C2C3NC3CC12=T
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
Properties=species:S:1:pos:R:3 -1753.04120059=T 17450=T Molecule=T pbc="F F F" CC1C2C3OC3CC12=T
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
Properties=species:S:1:pos:R:3 17451=T CC1C2N1C1CC21C=T Molecule=T pbc="F F F" -1800.80094628=T
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
Properties=species:S:1:pos:R:3 17452=T -1611.93440131=T Molecule=T pbc="F F F" CC1C2N1C1CC21O=T
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
Properties=species:S:1:pos:R:3 17453=T CN1C2C3CC3CC12=T Molecule=T pbc="F F F" -1810.73379366=T
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
Properties=species:S:1:pos:R:3 -1623.03567133=T Molecule=T pbc="F F F" 17454=T CN1C2C3CC3OC12=T
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
Properties=species:S:1:pos:R:3 CN1C2C3NC3CC12=T -1686.21395218=T Molecule=T pbc="F F F" 17455=T
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 
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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
Properties=species:S:1:pos:R:3 17456=T -1620.78353984=T Molecule=T pbc="F F F" CN1C2C3OC3CC12=T
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 
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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
Properties=species:S:1:pos:R:3 -1566.69912622=T OC1C2C3CC3OC12=T Molecule=T 17457=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1C1CC1C2=T 17458=T Molecule=T -1956.54503143=T pbc="F F F"
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 
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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
Properties=species:S:1:pos:R:3 CC12CC1C1CC1O2=T 17459=T Molecule=T pbc="F F F" -1766.94743793=T
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
Properties=species:S:1:pos:R:3 CC12CC1C1CN1C2=T Molecule=T -1829.58229558=T pbc="F F F" 17460=T
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
Properties=species:S:1:pos:R:3 CC12CC1C1OC1C2=T -1773.99060421=T Molecule=T pbc="F F F" 17461=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 17462=T -1828.81673403=T CC12CC1N1CC1C2=T
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
Properties=species:S:1:pos:R:3 17463=T CC12CC3CC3C1O2=T Molecule=T pbc="F F F" -1776.48934692=T
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
Properties=species:S:1:pos:R:3 -1714.49015636=T 17464=T Molecule=T pbc="F F F" CC12CC3NC3C1N2=T
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
Properties=species:S:1:pos:R:3 CC12CC3NC3C1O2=T 17465=T Molecule=T -1648.42721448=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17466=T CC12CC3OC3C1N2=T Molecule=T pbc="F F F" -1652.39746689=T
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
Properties=species:S:1:pos:R:3 17467=T -1586.44496668=T Molecule=T CC12CC3OC3C1O2=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1707.26124728=T Molecule=T pbc="F F F" CC12CN3CC3C1N2=T 17468=T
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
Properties=species:S:1:pos:R:3 -1648.52949853=T Molecule=T pbc="F F F" 17469=T CC12CN3CC3C1O2=T
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
Properties=species:S:1:pos:R:3 17470=T OC12CC1C1CC1C2=T -1769.43049290=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17471=T -1641.99461491=T OC12CC1C1CN1C2=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17472=T Molecule=T -1647.86684853=T pbc="F F F" OC12CC1C1NC1C2=T
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
Properties=species:S:1:pos:R:3 OC12CC1C1OC1C2=T 17473=T Molecule=T pbc="F F F" -1586.70538311=T
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 
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H       0.53316737      -2.17055892       2.62357601 
H       1.91517560      -0.90317268       0.56058958 
H       1.15918650       0.12056313       1.79313527 
17
Properties=species:S:1:pos:R:3 17474=T Molecule=T -1641.27988163=T pbc="F F F" OC12CC1N1CC1C2=T
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
Properties=species:S:1:pos:R:3 CC12CC3CC=C1C23=T -1821.77231273=T Molecule=T 17475=T pbc="F F F"
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 
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H       1.68058275      -0.19003331       1.55593055 
H      -2.40082792      -0.35461974       0.19128028 
17
Properties=species:S:1:pos:R:3 pbc="F F F" -1701.15181509=T Molecule=T CC12CC3CC=C1N23=T 17476=T
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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 
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17
Properties=species:S:1:pos:R:3 CC12CN3CC=C1C23=T -1695.05618810=T Molecule=T pbc="F F F" 17477=T
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16
Properties=species:S:1:pos:R:3 17478=T -1632.14271625=T Molecule=T pbc="F F F" CC12OC3CC=C1C23=T
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H      -2.43051649      -0.40576971       0.21022941 
16
Properties=species:S:1:pos:R:3 OC12CC3CC=C1C23=T 17479=T Molecule=T pbc="F F F" -1634.94015346=T
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H       1.70676773      -0.19345435       1.55565344 
H      -2.37130454      -0.29743052       0.19764001 
15
Properties=species:S:1:pos:R:3 -1508.94942979=T Molecule=T 17480=T pbc="F F F" OC12CN3CC=C1C23=T
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C       0.02542396       0.02683591       0.01548497 
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C       0.33718435      -1.88549430       1.28674589 
C       0.83065757      -0.65535808       1.09472793 
C      -1.34304855      -0.74754434      -0.01074908 
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H       1.77066456      -0.25854493       1.46028382 
H      -2.35337744      -0.34942465       0.00678180 
20
Properties=species:S:1:pos:R:3 -1959.55456684=T 17481=T Molecule=T pbc="F F F" CC12CC3CCC1C23=T
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 
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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
Properties=species:S:1:pos:R:3 CC12CC3CCO1C23=T -1772.24675540=T Molecule=T pbc="F F F" 17482=T
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 
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C       0.41958358      -1.97005329       1.11655707 
O       0.75294921      -0.58206366       1.03789367 
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H       1.22715765      -2.58230313       0.69085642 
H      -2.38989154      -0.35442361       0.29531607 
18
Properties=species:S:1:pos:R:3 -1768.35996175=T CC12CC3COC1C23=T Molecule=T pbc="F F F" 17483=T
C      -0.00111130       1.50541309       0.02750081 
C      -0.02203991      -0.00809808       0.02874571 
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C      -0.91036833      -1.68128860      -1.02609487 
C      -0.83429147      -2.11611133       0.42375758 
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C      -1.38327679      -0.77064617       0.11637533 
H       1.01219595       1.88492842      -0.14774272 
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H       0.55475466      -0.25905454       2.12404752 
H      -2.35532877      -0.37357355       0.37934611 
19
Properties=species:S:1:pos:R:3 17484=T Molecule=T CC12CC3C1N3CC2=T pbc="F F F" -1833.59898369=T
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 
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H      -1.99774897      -0.12549142       0.88736535 
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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
Properties=species:S:1:pos:R:3 17485=T -1770.94153570=T CC12CCC3CO1C23=T Molecule=T pbc="F F F"
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 
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H      -0.34797367       1.98785105      -0.84338927 
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H       0.48964581      -0.20964253      -2.16967362 
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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
Properties=species:S:1:pos:R:3 -1832.88676044=T CC12CN3CCC1C23=T Molecule=T pbc="F F F" 17486=T
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
Properties=species:S:1:pos:R:3 17487=T -1644.39672116=T Molecule=T pbc="F F F" CC12CN3CCO1C23=T
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 
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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 
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H       1.30673557      -2.56920076       0.49782289 
H      -2.37929475      -0.44335819       0.13475215 
16
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 17488=T CC12COC3CO1C23=T -1576.60687323=T
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
Properties=species:S:1:pos:R:3 -1773.34552448=T 17489=T OC12CC3CCC1C23=T Molecule=T pbc="F F F"
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 
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H      -1.68554677      -2.87274727       0.57435203 
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H       1.13347775      -2.79512794       0.61885833 
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H       0.58450134      -0.19489918       2.09298216 
H      -2.32870977      -0.26385699       0.32626113 
16
Properties=species:S:1:pos:R:3 -1580.82624689=T pbc="F F F" Molecule=T OC12CC3COC1C23=T 17490=T
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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 
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H      -2.32390189      -0.31576065       0.38073586 
17
Properties=species:S:1:pos:R:3 OC12CC3C1N3CC2=T -1646.68650321=T Molecule=T pbc="F F F" 17491=T
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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 
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H       1.85178847      -0.58212965       1.09707352 
H       0.45293249      -0.21682603       2.12971447 
17
Properties=species:S:1:pos:R:3 17492=T Molecule=T pbc="F F F" -1646.13366737=T OC12CN3CCC1C23=T
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 
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20
Properties=species:S:1:pos:R:3 CC12CC1C1CC21C=T -1925.87613364=T Molecule=T 17493=T pbc="F F F"
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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 
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H      -0.62646512      -2.58186667      -1.03367565 
H       0.70395024       0.41352178      -2.98894343 
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H       2.06598954      -0.70233439      -2.83844966 
18
Properties=species:S:1:pos:R:3 CC12CC1C1CC21O=T 17494=T Molecule=T pbc="F F F" -1738.56455714=T
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
Properties=species:S:1:pos:R:3 CC12CC1C1NC21C=T 17495=T Molecule=T -1802.83282194=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17496=T CC12CC1C1OC21C=T -1743.19306698=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17497=T -1801.60102085=T Molecule=T CC12CC1N1CC21C=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1613.84014757=T Molecule=T CC12CN1C1CC21O=T 17498=T
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
Properties=species:S:1:pos:R:3 -1615.12214941=T CC12NC1C1CC21O=T Molecule=T pbc="F F F" 17499=T
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
Properties=species:S:1:pos:R:3 17500=T pbc="F F F" Molecule=T CC12NC1C1NC21C=T -1672.69802572=T
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
Properties=species:S:1:pos:R:3 CC12NC1C1OC21C=T Molecule=T 17501=T pbc="F F F" -1612.96288933=T
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
Properties=species:S:1:pos:R:3 CC12OC1C1CC21O=T pbc="F F F" Molecule=T -1554.83543220=T 17502=T
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
Properties=species:S:1:pos:R:3 CC12OC1C1OC21C=T Molecule=T -1552.28774375=T pbc="F F F" 17503=T
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
Properties=species:S:1:pos:R:3 17504=T OC12CC1C1CC21O=T -1551.21533007=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17505=T -1655.55948711=T Molecule=T C#CC12CC3CC1C23=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17506=T -1535.94739718=T Molecule=T C#CC12CC3CC1N23=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1460.19194404=T 17507=T Molecule=T pbc="F F F" C#CC12CC3CO1C23=T
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
Properties=species:S:1:pos:R:3 17508=T C#CC12CC3C1N3C2=T Molecule=T -1529.24747858=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 N#CC12CC3CC1C23=T Molecule=T 17509=T pbc="F F F" -1573.10599790=T
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
Properties=species:S:1:pos:R:3 N#CC12CC3CC1N23=T 17510=T Molecule=T pbc="F F F" -1451.82473278=T
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
Properties=species:S:1:pos:R:3 -1444.45400656=T 17511=T Molecule=T pbc="F F F" N#CC12CC3CN1C23=T
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
Properties=species:S:1:pos:R:3 17512=T N#CC12CC3CO1C23=T Molecule=T pbc="F F F" -1375.26418500=T
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
Properties=species:S:1:pos:R:3 17513=T Molecule=T pbc="F F F" N#CC12CC3C1N3C2=T -1445.91171106=T
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
Properties=species:S:1:pos:R:3 -1629.02022913=T Molecule=T pbc="F F F" O=CC12CC3CC1C23 17514=T
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
Properties=species:S:1:pos:R:3 -1509.41943438=T pbc="F F F" Molecule=T O=CC12CC3CC1N23 17515=T
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
Properties=species:S:1:pos:R:3 -1434.49731382=T pbc="F F F" Molecule=T 17516=T O=CC12CC3CO1C23
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
Properties=species:S:1:pos:R:3 17517=T pbc="F F F" Molecule=T O=CC12CC3C1N3C2 -1501.87928060=T
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
Properties=species:S:1:pos:R:3 CCC12CC3CC1C23=T -1937.41603277=T 17518=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC12CC3CC1N23=T 17519=T Molecule=T -1820.39806699=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CCC12CC3CO1C23=T pbc="F F F" Molecule=T -1746.56593038=T 17520=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T CCC12CC3C1N3C2=T -1811.32177003=T 17521=T
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
Properties=species:S:1:pos:R:3 17522=T -1745.37805495=T Molecule=T pbc="F F F" COC12CC3CC1C23=T
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
Properties=species:S:1:pos:R:3 -1618.73848648=T Molecule=T 17523=T pbc="F F F" COC12CC3C1N3C2=T
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
Properties=species:S:1:pos:R:3 OCC12CC3CC1C23=T 17524=T Molecule=T pbc="F F F" -1747.62077380=T
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
Properties=species:S:1:pos:R:3 17525=T Molecule=T -1630.04244206=T pbc="F F F" OCC12CC3CC1N23=T
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
Properties=species:S:1:pos:R:3 17526=T OCC12CC3CO1C23=T -1557.51489763=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17527=T OCC12CC3C1N3C2=T Molecule=T pbc="F F F" -1622.14084282=T
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
Properties=species:S:1:pos:R:3 CC1C2CC3CC3C12=T Molecule=T pbc="F F F" 17528=T -1937.39657998=T
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
Properties=species:S:1:pos:R:3 -1752.76007635=T Molecule=T pbc="F F F" CC1C2CC3CO3C12=T 17529=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" Molecule=T 17530=T -1813.68120564=T CC1C2N1CC21CC1=T
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
Properties=species:S:1:pos:R:3 CC1C2N1CC21CN1=T 17531=T -1689.51904455=T pbc="F F F" Molecule=T
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
Properties=species:S:1:pos:R:3 -1626.87665679=T CC1C2N1CC21CO1=T Molecule=T pbc="F F F" 17532=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1746.69143227=T Molecule=T CC1C2OC3CC3C12=T 17533=T
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
Properties=species:S:1:pos:R:3 17534=T CN1C2CC3CC3C12=T Molecule=T pbc="F F F" -1808.34737515=T
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
Properties=species:S:1:pos:R:3 17535=T -1684.22537467=T CN1C2CC3CN3C12=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 -1622.53805632=T 17536=T Molecule=T pbc="F F F" CN1C2CC3CO3C12=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17537=T Molecule=T OC1C2CC3CC3C12=T -1750.80538435=T
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
Properties=species:S:1:pos:R:3 OC1C2CC3CN3C12=T Molecule=T 17538=T pbc="F F F" -1628.90664992=T
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
Properties=species:S:1:pos:R:3 17539=T OC1C2CC3CO3C12=T Molecule=T pbc="F F F" -1566.77254483=T
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
Properties=species:S:1:pos:R:3 17540=T -1559.56936363=T Molecule=T OC1C2OC3CC3C12=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 C1C2CC3CO3CC12=T 17541=T Molecule=T -1774.04519754=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17542=T Molecule=T C1CC11CC2CC2C1=T pbc="F F F" -1959.11091765=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" 17543=T Molecule=T C1CC11CC2CC2O1=T -1768.06001222=T
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
Properties=species:S:1:pos:R:3 17544=T Molecule=T -1831.63738909=T pbc="F F F" C1C2CC3CC3CN12=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1773.74085544=T Molecule=T 17545=T C1CC11CC2OC2C1=T
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
Properties=species:S:1:pos:R:3 pbc="F F F" -1707.49970088=T Molecule=T C1NC11CC2CN2C1=T 17546=T
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
Properties=species:S:1:pos:R:3 C1OC11CC2CN2C1=T Molecule=T -1644.86547074=T pbc="F F F" 17547=T
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 
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C       0.04675662      -0.97926205      -1.22964688 
H      -1.05477323       1.65895625       0.93217554 
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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
Properties=species:S:1:pos:R:3 17548=T -1649.69603863=T C1OC11CC2NC2C1=T Molecule=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17549=T C1OC11CC2OC2C1=T Molecule=T -1587.85937302=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 CC12CC1CC21CC1=T Molecule=T -1940.63139129=T pbc="F F F" 17550=T
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 
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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
Properties=species:S:1:pos:R:3 -1755.14774988=T Molecule=T pbc="F F F" 17551=T CC12CC1CC21CO1=T
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
Properties=species:S:1:pos:R:3 CC12CC1OC21CC1=T -1748.65114434=T Molecule=T 17552=T pbc="F F F"
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
Properties=species:S:1:pos:R:3 17553=T pbc="F F F" Molecule=T CC12CN1CC21CC1=T -1815.12071236=T
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      -0.3493290