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retrievium 25-Mar-2022 GDB_13 Smiles: CC1CC(C)C1(C)C(C)=C(C)C RHF 6-31G(d) (6D,10F) C1 166.172151 |X|Y|Z| 36.071253 27.999731 16.553076 25.570032 4 6 4 |36.858105| |12.471826|36.858105| |7.396317|12.384718|36.858105| |5.426561|8.768104|12.421776|36.858105| |4.113407|5.397802|7.309587|12.495877|36.858105| |6.985295|12.061420|8.687459|12.072126|7.007334|36.858105| |6.269155|7.341762|6.104518|7.317030|6.229238|12.412357|36.858105| |4.958221|7.064014|5.465084|7.355163|5.219997|12.394641|7.588646|36.858105| |3.666742|4.841113|4.456264|6.471943|5.465256|7.464893|5.864507|12.504044|36.858105| |4.632509|5.900763|4.370491|5.063227|3.847899|7.418633|5.571605|14.310853|7.697858|36.858105| |5.399066|6.016617|4.135128|4.241586|3.278618|6.071746|4.994729|7.531594|4.869204|12.605747|36.858105| |3.401991|4.061611|3.329942|3.833131|3.150728|4.801319|4.001181|7.604146|6.515738|12.548950|7.611659|36.858105| |17.523304|8.894779|6.714977|4.658775|3.647651|5.287622|4.687580|4.052026|3.152862|3.880776|4.510404|3.002523|0.500000| |17.593883|8.644700|5.391718|4.482422|3.514344|6.069621|5.737902|4.860409|3.539377|4.923813|6.443205|3.606935|0.303058|0.500000| |17.565250|8.758364|6.779714|5.191630|4.255881|6.401966|6.849121|4.449391|3.466544|4.018023|4.442697|3.046263|0.302878|0.302431|0.500000| |8.871452|17.573517|8.801127|7.044803|4.532409|8.697323|5.509321|6.943444|4.727167|6.474031|6.836922|4.470464|0.214620|0.208860|0.172985|0.500000| |5.927297|8.460290|17.557975|8.483093|5.881895|6.119543|4.548210|4.547125|3.877006|3.847878|3.690094|3.068658|0.168641|0.127016|0.147035|0.216227|0.500000| |7.166821|8.709324|17.529512|8.710131|7.013761|6.871015|5.967365|4.490649|3.817217|3.690522|3.585879|2.892741|0.184681|0.142758|0.212864|0.174427|0.301184|0.500000| |4.558984|7.092383|8.866780|17.557874|8.914767|8.737021|5.498488|7.331182|7.004554|5.200502|4.177422|4.101178|0.113641|0.109351|0.116583|0.188868|0.218092|0.174790|0.500000| |4.232153|5.128255|6.638052|8.754409|17.559246|6.410023|6.824920|4.621064|4.623336|3.531402|3.125392|2.887150|0.103131|0.099887|0.129166|0.115380|0.144698|0.204841|0.173259|0.500000| |3.522096|4.493417|5.374919|8.715450|17.565828|6.136671|5.697978|5.245630|6.284870|3.842389|3.158749|3.256191|0.086749|0.087071|0.100246|0.109700|0.126968|0.140741|0.212190|0.301659|0.500000| |3.645578|4.624362|6.619077|8.874192|17.523435|5.287055|4.668036|4.211020|4.420299|3.291099|2.874321|2.784522|0.093864|0.086508|0.103831|0.112605|0.166425|0.180674|0.214280|0.302542|0.302452|0.500000| |6.474780|6.831903|6.418760|6.827206|6.405657|8.696696|17.562315|5.485293|4.579459|4.325581|4.101704|3.285390|0.137338|0.153854|0.225594|0.138534|0.130848|0.198421|0.138488|0.222214|0.151695|0.136519|0.500000| |6.409943|6.507576|4.961912|5.394844|4.604667|8.795100|17.555787|6.822576|5.070452|5.768357|5.651238|4.121818|0.130466|0.182670|0.192236|0.143910|0.108515|0.135054|0.122883|0.137545|0.120547|0.102744|0.301904|0.500000| |4.623545|5.388885|4.934151|6.424400|6.331611|8.748925|17.558871|7.016236|6.482710|5.102977|4.307119|3.926167|0.103022|0.121129|0.138166|0.122597|0.107991|0.134364|0.142195|0.192520|0.179408|0.129382|0.302674|0.302354|0.500000| |3.574772|4.593719|4.476654|6.787398|6.605218|7.271189|6.543471|8.824667|17.600250|5.757968|4.121595|4.870600|0.085091|0.094118|0.097651|0.117712|0.105805|0.110809|0.185291|0.155998|0.235280|0.139854|0.143241|0.147165|0.227586|0.500000| |3.187627|3.952832|3.586434|4.743869|4.244105|5.528093|4.843528|8.756562|17.622317|7.171458|4.614520|7.371403|0.077076|0.088080|0.084162|0.109277|0.088849|0.087938|0.140195|0.104614|0.135206|0.099403|0.107466|0.124855|0.151443|0.304985|0.500000| |3.378897|4.512850|4.417330|6.421102|5.441419|6.225621|4.721669|8.728072|17.520918|6.270159|4.261829|5.754865|0.083289|0.089136|0.087862|0.127176|0.111705|0.103080|0.223197|0.121516|0.174167|0.129266|0.109586|0.113678|0.139048|0.303510|0.302307|0.500000| |5.183514|5.768340|4.060579|3.978991|3.058271|5.202608|4.153415|6.047542|4.226359|8.797536|17.506922|6.520887|0.128622|0.167469|0.114758|0.203364|0.105169|0.096474|0.112318|0.080126|0.080923|0.076462|0.099515|0.124410|0.100249|0.099781|0.110323|0.109151|0.500000| |4.352137|4.537476|3.366766|3.474834|2.832449|4.694746|4.241041|5.771012|4.213674|8.933410|17.522955|7.366572|0.104182|0.145785|0.104652|0.137012|0.084748|0.083831|0.095199|0.076008|0.077154|0.069666|0.098700|0.136988|0.106030|0.101072|0.117643|0.102477|0.303276|0.500000| |7.186518|7.189859|4.571281|4.476253|3.450657|6.777437|5.909209|6.969221|4.514695|8.770595|17.713953|5.551613|0.153948|0.268267|0.159143|0.205952|0.109478|0.112614|0.115846|0.093931|0.090169|0.083195|0.135362|0.199077|0.132242|0.112144|0.115457|0.108756|0.301423|0.303900|0.500000| |3.071174|3.741158|3.239320|3.857519|3.238416|4.504847|3.721135|7.019451|7.364849|8.702896|5.543855|17.628188|0.076373|0.087641|0.077504|0.113398|0.084031|0.077924|0.119174|0.080665|0.095295|0.080199|0.086125|0.102127|0.104513|0.145992|0.247361|0.195435|0.140788|0.144916|0.122802|0.500000| |3.108319|3.542857|2.943159|3.359811|2.877375|4.208349|3.801485|6.154832|5.626608|8.798942|6.503557|17.494858|0.076051|0.092927|0.079210|0.104177|0.074876|0.073023|0.096739|0.074898|0.083463|0.070551|0.086979|0.112196|0.106291|0.125167|0.190407|0.133269|0.148889|0.200047|0.140623|0.301281|0.500000| |3.238173|3.763217|3.088933|3.392911|2.791476|4.102632|3.429783|5.763191|4.903900|8.891011|7.372423|17.531117|0.081458|0.096503|0.079388|0.119309|0.081100|0.074697|0.101463|0.071443|0.078721|0.070077|0.080844|0.098919|0.091545|0.107797|0.146051|0.128762|0.200824|0.207963|0.145205|0.303303|0.303199|0.500000| 466.992245 -2634.818553 996.752643 -70.255112 -1241.328777 774.154255 -467.174522 2.000390 BCEFFFFFFFFFFFE6 415FA10EFFFFFFFA 40F588E415C98827 4068000000000000 3CD0000000000000 4092000000000000