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RevisionA2.1 retrievium 24-Mar-2022 GDB_13 Smiles: CC(C1CC(C)C=C1)C(C)(C)C RHF 6-31G(d) (6D,10F) C1 166.172151 |X|Y|Z| 42.862949 24.183032 15.559122 25.265387 5 6 5 |36.858105| |12.356289|36.858105| |7.566097|12.247220|36.858105| |4.811344|7.172449|12.293277|36.858105| |3.880785|4.926212|7.691713|12.355998|36.858105| |3.097528|3.823870|5.006947|7.402860|12.464554|36.858105| |4.420763|5.195268|8.041611|8.066581|12.626792|7.445727|36.858105| |6.321608|7.338796|12.490534|8.071642|8.108803|5.289767|14.452699|36.858105| |7.396062|12.094259|7.179814|5.833442|4.016560|3.312654|3.856433|4.739450|36.858105| |6.631127|7.450293|4.794422|4.018175|3.079877|2.663175|3.070777|3.701064|12.343434|36.858105| |4.866457|7.383408|5.762968|5.963221|4.039774|3.553361|3.623937|4.100305|12.355755|7.744052|36.858105| |5.852005|7.366733|6.224660|5.227185|3.787126|3.075506|3.540852|4.209617|12.383387|7.645386|7.611421|36.858105| |17.621588|8.727007|7.038926|4.571947|3.961963|3.160455|4.882031|7.321059|5.404020|4.896122|4.031910|4.524230|0.500000| |17.619073|8.701732|5.480712|3.964538|3.260916|2.727213|3.630112|4.799458|6.725598|7.533228|4.617149|5.156293|0.305847|0.500000| |17.535944|8.699030|6.728484|4.412288|3.634936|2.880055|4.042186|5.535312|6.689963|6.023420|4.394214|6.381704|0.303170|0.302028|0.500000| |8.939771|17.481618|8.880130|6.639069|4.778212|3.937624|5.111695|6.813007|8.852163|6.681461|7.196065|5.478523|0.212250|0.215119|0.173366|0.500000| |6.981812|8.866906|17.477004|8.794237|6.496308|4.330915|6.556515|8.979982|6.574293|4.529006|5.056578|6.956359|0.175815|0.140974|0.203510|0.174728|0.500000| |4.234606|6.024102|8.600211|17.582082|8.695153|6.217009|5.797187|5.781893|5.798491|3.951764|6.247717|5.768692|0.108269|0.099477|0.113132|0.149019|0.218832|0.500000| |4.564142|6.961857|8.809595|17.553893|8.885752|7.300579|6.688132|6.687320|5.840530|4.140705|6.747053|4.746425|0.120251|0.109246|0.111534|0.207361|0.174917|0.302078|0.500000| |3.519775|4.258676|6.426752|8.784250|17.462883|8.927118|8.954164|6.506923|3.646841|2.835154|3.603995|3.666950|0.099022|0.082474|0.095506|0.110268|0.174651|0.221242|0.175837|0.500000| |3.142330|3.906327|4.809641|6.724514|8.785860|17.537556|6.787081|5.153615|3.345976|2.733132|3.660292|2.979821|0.089524|0.078041|0.079141|0.117635|0.111102|0.151296|0.214877|0.173660|0.500000| |2.763515|3.253131|4.155270|5.421059|8.771821|17.535322|6.661276|4.645512|2.828815|2.341490|2.963559|2.675245|0.079660|0.068129|0.072244|0.092417|0.103910|0.132244|0.144813|0.214435|0.301242|0.500000| |2.838192|3.520853|4.435751|6.704415|8.779124|17.535770|5.457255|4.317288|3.225606|2.593531|3.591661|3.055943|0.078543|0.070309|0.074314|0.099495|0.110369|0.178733|0.186671|0.212692|0.301081|0.301740|0.500000| |3.734558|4.116927|5.593296|5.613112|8.358868|6.573291|17.695854|8.959542|3.189672|2.654151|3.029266|2.961960|0.117113|0.088108|0.095966|0.115070|0.136328|0.123278|0.139784|0.193996|0.170517|0.188348|0.134571|0.500000| |6.817042|6.509629|8.279956|5.611640|5.640879|4.184161|9.028948|17.753050|4.269641|3.563336|3.597804|3.797197|0.259373|0.144191|0.163320|0.171378|0.193369|0.122801|0.139563|0.135835|0.116167|0.107020|0.097482|0.209388|0.500000| |6.322232|6.937849|4.459183|3.803769|2.982741|2.635916|3.030889|3.635958|8.702456|17.527772|6.859279|5.512036|0.136891|0.217093|0.146934|0.201399|0.111924|0.100498|0.113217|0.074917|0.076856|0.064529|0.070623|0.073595|0.098861|0.500000| |4.842374|5.446165|3.969668|3.554650|2.773612|2.456436|2.698027|3.132685|8.790396|17.550491|7.341900|6.884322|0.106525|0.147657|0.128695|0.140597|0.106509|0.100638|0.102256|0.071924|0.069748|0.060269|0.067729|0.065584|0.083149|0.302094|0.500000| |7.188226|6.564132|4.454969|3.594468|2.860030|2.450780|2.922669|3.563437|8.657857|17.588002|5.551192|7.045156|0.143846|0.243451|0.197594|0.156273|0.122456|0.097895|0.099452|0.074399|0.069134|0.060826|0.065826|0.070998|0.098391|0.301293|0.303331|0.500000| |4.331205|6.511636|6.117142|7.471611|4.740239|4.166427|3.949365|4.279585|8.646871|5.545311|17.647803|6.933451|0.103798|0.109705|0.111333|0.173079|0.149357|0.241926|0.235483|0.117281|0.116486|0.093773|0.120742|0.090336|0.100405|0.139104|0.147592|0.122569|0.500000| |4.059668|5.417983|4.429617|4.574277|3.351274|3.034438|3.019718|3.345507|8.795172|7.295570|17.540649|6.907928|0.094525|0.111012|0.105893|0.145547|0.114558|0.138107|0.138397|0.085731|0.086109|0.071954|0.086811|0.071995|0.083674|0.174228|0.232570|0.147568|0.304027|0.500000| 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