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4762.03 4786.53 4844.73 4946.71 0.225694 0.237218 0.238162 0.187910 -511.397708 -511.386184 -511.385240 -511.435492 1.685460D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1C(C)N1N=C1C=C(C)C=N1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 20.107150 10.183810 47.430610 21.335681 9 6 7 6 3 |36.858105| |12.641584|36.858105| |7.139938|12.787552|36.858105| |5.868872|7.150100|12.629342|36.858105| |7.516913|13.188823|13.252494|7.536226|53.358707| |5.163383|7.774682|7.960532|5.274546|18.972507|53.358707| |4.736817|6.347671|5.536829|4.025756|11.457631|20.620239|36.858105| |3.480637|4.312263|4.029474|3.165764|7.096921|10.770842|12.915383|36.858105| |3.251832|3.777679|3.366327|2.727761|5.763301|7.517116|8.456960|14.331246|36.858105| |2.611388|2.924049|2.671826|2.251125|4.328743|5.299625|5.101115|7.412701|12.727187|36.858105| |3.985147|4.460999|3.658290|2.930342|6.487256|7.734410|8.940096|8.539382|12.812337|7.210651|36.858105| |5.302169|6.251652|4.752408|3.617682|9.297923|10.805811|13.460290|8.094003|8.208346|5.110885|15.022268|53.358707| |17.536502|8.887452|6.003066|5.269802|7.584263|5.699470|3.887975|3.016297|2.854640|2.358144|3.416414|5.827236|0.500000| |17.577170|8.947750|5.459512|4.514088|8.750467|6.679873|4.917395|3.628781|3.530234|2.818352|4.593528|8.404394|0.300314|0.500000| |17.603373|8.838674|6.684835|6.454543|9.568914|6.471507|4.249783|3.200067|2.971875|2.422319|3.548565|6.238623|0.300650|0.301739|0.500000| |8.736371|17.674057|8.794717|5.399804|12.171621|9.943923|6.616374|4.608551|4.087827|3.142310|4.841975|9.047162|0.208233|0.211439|0.172062|0.500000| |5.396687|8.797314|17.654573|8.713117|12.201937|10.272312|5.323515|4.097638|3.356017|2.690893|3.500649|5.946985|0.135935|0.123312|0.136687|0.223480|0.500000| |6.443465|6.692077|8.839528|17.604430|9.613752|6.571685|3.852411|3.020204|2.659697|2.201925|2.918110|4.916886|0.154884|0.136631|0.227353|0.136759|0.171877|0.500000| 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