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retrievium 24-Nov-2022 GDB_13 Smiles: CC1CC(NC=N)C(=C)CC1N RHF 6-31G(d) (6D,10F) C1 167.142248 |X|Y|Z| 23.930183 39.589142 15.198820 24.328239 6 6 6 |36.858105| |12.465460|36.858105| |7.521544|12.412425|36.858105| |4.871079|7.449926|12.389511|36.858105| |3.830543|4.992404|7.804891|13.187697|53.358707| |3.095072|3.855490|5.207930|7.709050|19.060237|36.858105| |2.919836|3.655155|4.557498|6.642099|11.212944|15.137230|53.358707| |4.359770|6.491367|7.611634|12.521728|10.373284|5.648090|7.092903|36.858105| |3.457566|4.577424|5.325978|7.572682|8.994006|5.370093|6.555136|14.425930|36.858105| |4.890053|7.572521|6.488342|7.532506|6.764071|4.047589|5.436536|12.599200|7.662209|36.858105| |7.463912|12.375042|7.507190|6.366590|5.993031|3.499032|4.561233|7.562672|5.355248|12.356806|36.858105| |6.445345|7.690825|6.180093|5.155497|5.444803|3.168284|3.990534|6.184634|5.117196|7.596081|13.053942|53.358707| |17.534288|8.800301|6.867836|4.535258|5.086287|3.078997|3.963937|3.830868|3.098976|4.074464|5.454551|6.520193|0.500000| |17.538663|8.788405|5.474157|4.039642|4.394737|2.704485|3.552313|3.825985|3.105196|4.542018|6.859282|7.991593|0.301580|0.500000| |17.598898|8.785721|6.792144|4.490628|5.036477|2.962046|3.716436|4.151176|3.426102|4.477499|6.699728|9.675414|0.300404|0.302200|0.500000| |8.941883|17.477610|8.955489|6.893954|6.356094|3.820026|5.184928|5.856339|4.171604|7.063173|8.984508|7.676052|0.215353|0.213570|0.173895|0.500000| |6.926043|8.820247|17.551598|8.881788|9.770120|5.165787|6.187935|5.548043|4.252234|4.877547|5.480465|6.384123|0.207770|0.141311|0.169635|0.215655|0.500000| |6.881369|8.818515|17.486028|8.821076|9.708287|4.745636|5.423827|6.782073|5.303629|5.639521|6.730739|9.192745|0.170273|0.140319|0.203496|0.174403|0.303460|0.500000| |4.534395|6.776668|8.892742|17.597453|12.765007|7.486318|10.556056|8.999672|6.005403|6.884013|5.648039|5.914573|0.121187|0.108205|0.111099|0.205326|0.217315|0.174141|0.500000| |3.712003|4.597247|7.083529|9.081812|26.080008|9.443409|8.190256|6.594281|6.313923|4.470458|4.151796|5.493885|0.100058|0.086508|0.103785|0.114460|0.179853|0.211425|0.181239|0.500000| |2.750734|3.278208|4.313832|5.628400|12.746578|17.567540|12.531102|4.514421|4.573124|3.379097|3.012300|3.852339|0.076546|0.067205|0.074623|0.088912|0.121064|0.115629|0.147118|0.237071|0.500000| |2.543198|3.071709|3.703783|4.937836|8.242927|10.211458|25.890398|4.149571|4.016722|3.331261|2.851692|3.466709|0.070980|0.063974|0.066627|0.088807|0.104230|0.092722|0.153791|0.136337|0.238532|0.500000| |3.113631|3.952432|4.853257|6.860856|10.099586|6.282333|7.128805|9.066692|17.733692|5.476380|4.283759|5.732884|0.079676|0.077149|0.086611|0.100954|0.113112|0.137998|0.152316|0.208754|0.154749|0.123116|0.500000| |3.136312|3.993109|4.292927|5.447465|6.549722|4.173994|5.319052|9.106877|17.703298|7.012688|4.952958|6.709937|0.077486|0.080533|0.087029|0.102088|0.097783|0.120242|0.129771|0.130836|0.102839|0.094366|0.289533|0.500000| |4.564493|6.891611|5.752218|6.839754|6.272671|3.974076|5.660679|8.933195|6.003351|17.492128|8.826958|7.577308|0.109792|0.121295|0.111084|0.212289|0.129227|0.131778|0.204979|0.111139|0.090968|0.096326|0.129349|0.153661|0.500000| |4.047519|5.500070|4.846409|5.495493|5.591694|3.496500|4.715468|8.875195|7.317613|17.549869|8.784308|9.497037|0.094756|0.108517|0.106890|0.143419|0.107048|0.125748|0.141253|0.106345|0.083682|0.082765|0.143923|0.222601|0.302600|0.500000| |6.881172|8.919684|5.513972|4.831270|4.863118|2.983296|3.991412|5.535712|4.276770|8.871427|17.544644|12.645444|0.141710|0.207302|0.165970|0.221487|0.123967|0.138577|0.128061|0.093626|0.072369|0.070734|0.097795|0.115240|0.218287|0.211569|0.500000| 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