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retrievium 24-Nov-2022 GDB_13 Smiles: CC1CCN(C=N)C(C=C)C1N RHF 6-31G(d) (6D,10F) C1 167.142248 |X|Y|Z| 35.033489 28.131082 14.540823 24.289558 6 6 7 5 1 |36.858105| |12.474072|36.858105| |7.496753|12.460969|36.858105| |4.894716|7.544879|12.504532|36.858105| |4.387807|6.567742|7.703586|13.030417|53.358707| |3.332219|4.463649|5.137825|7.929984|18.843433|36.858105| |2.942286|3.777275|4.566884|6.982924|11.162970|15.132907|53.358707| |4.881380|7.547916|6.512089|7.720834|17.663368|7.771738|7.212884|36.858105| |3.770568|4.938706|4.401460|5.005133|10.460018|6.689167|6.322824|12.627053|36.858105| |3.216404|3.990299|3.514204|3.934649|7.234553|5.086778|5.265740|7.615440|14.447827|36.858105| |7.470892|12.398975|7.623320|6.538734|10.544595|5.112486|5.423104|12.287932|7.601288|5.486210|36.858105| |6.440493|7.732506|6.337577|5.322127|8.601879|4.600466|5.011992|7.557484|6.410674|4.648734|13.086893|53.358707| |17.532757|8.812139|6.825554|4.537497|5.241131|3.025513|3.756576|4.070563|3.199293|2.798084|5.459936|6.533372|0.500000| |17.532415|8.783384|5.465291|4.063355|5.246685|3.021719|3.613487|4.538887|3.685570|3.254410|6.835531|7.910217|0.301579|0.500000| |17.601943|8.791930|6.781292|4.511732|5.669521|3.219978|3.886576|4.463112|3.611719|3.040478|6.722425|9.698937|0.300496|0.301925|0.500000| |8.934443|17.469535|8.949520|6.962052|8.097665|4.263162|4.992412|7.089306|4.683387|4.005953|8.969728|7.687248|0.215144|0.213458|0.173844|0.500000| |6.856926|8.820030|17.530474|8.924359|7.643929|4.220592|5.444601|4.898211|3.564466|2.989162|5.521741|6.483868|0.204561|0.140297|0.168396|0.215089|0.500000| |6.867103|8.840569|17.533059|8.856479|9.241461|4.818301|5.888704|5.636171|4.160364|3.287304|6.832346|9.505714|0.169578|0.140195|0.203184|0.174435|0.303639|0.500000| |4.496135|6.692718|8.842476|17.462652|12.373579|6.791614|8.651770|6.842025|4.579698|3.832622|5.615611|5.947641|0.120252|0.107338|0.110417|0.202075|0.219122|0.173767|0.500000| |4.064491|5.505617|8.834579|17.680975|12.565923|7.582749|10.954489|5.656470|4.194825|3.391134|4.940501|6.078503|0.108092|0.094847|0.108579|0.141217|0.210720|0.217421|0.303747|0.500000| |3.048875|3.945451|4.210363|5.684335|12.594767|17.655386|12.612307|7.354140|8.040153|6.171987|4.799157|6.026418|0.076184|0.078943|0.082398|0.105290|0.097666|0.112062|0.142512|0.148234|0.500000| |2.568758|3.188245|3.693338|5.117255|8.216488|10.230827|25.869842|4.439775|4.224462|3.673290|3.416229|4.390515|0.067138|0.065490|0.069718|0.086595|0.091807|0.099037|0.134351|0.158218|0.241092|0.500000| |4.617945|6.994304|5.823075|6.986318|12.342271|6.554901|6.643992|17.456898|9.003466|7.349593|8.870739|7.577693|0.111029|0.122801|0.111952|0.217873|0.130931|0.132621|0.203693|0.142871|0.171950|0.115424|0.500000| |3.539260|4.421700|4.122842|4.566987|9.325870|6.319543|6.127982|8.623559|17.674846|9.196257|6.585017|9.231789|0.083495|0.095094|0.098180|0.111563|0.092961|0.114528|0.111587|0.111508|0.216942|0.116083|0.172617|0.500000| |3.178785|3.946367|3.419649|3.832698|6.629075|4.618193|4.973496|6.901444|9.079946|17.694077|5.087470|5.553170|0.078007|0.090428|0.081332|0.115931|0.082505|0.086423|0.108722|0.090908|0.146474|0.095973|0.220658|0.173778|0.500000| |2.800672|3.321170|2.985338|3.281276|5.801490|4.265377|4.617183|5.468473|9.102603|17.713724|4.385622|5.475088|0.068390|0.079255|0.074974|0.091517|0.071821|0.079472|0.088288|0.081204|0.145712|0.092301|0.144364|0.219649|0.289251|0.500000| |6.880823|8.898562|5.552706|4.915532|7.689083|4.194761|4.581633|8.927336|7.054789|5.751711|17.554641|12.616907|0.141423|0.206342|0.166861|0.219386|0.124076|0.139938|0.126815|0.108629|0.114528|0.082694|0.219918|0.164798|0.153081|0.128503|0.500000| 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