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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 880.38784 4839.61029 5279.80784 0.99997 -0.00681 0.00270 0.00682 0.99997 -0.00467 -0.00267 0.00469 0.99999 1 0.09838 0.01790 0.01640 2.04994 0.37291 0.34182 44.03 73.00 93.70 133.11 154.79 221.02 277.27 352.43 371.87 439.16 442.56 488.90 573.88 606.52 668.52 697.22 868.15 904.71 950.41 1096.25 1146.26 1240.17 1251.20 1293.20 1346.11 1402.46 1417.58 1440.98 1473.72 1515.54 1529.02 1533.10 1581.60 1602.94 1627.34 1647.55 1679.64 1713.99 1734.08 1743.97 1823.41 1875.74 1902.67 1956.23 2005.95 2039.08 2051.68 2086.23 2092.94 2111.19 2121.42 2162.03 2184.94 2248.03 2248.81 2291.38 2332.54 2345.80 2349.79 2362.35 2364.64 2364.94 2382.93 2679.32 2704.29 2719.61 4537.90 4580.10 4594.31 4600.93 4602.02 4619.11 4646.02 4653.89 4675.08 4686.28 4690.23 4699.65 4725.20 4758.53 4786.05 4797.83 4853.91 4891.14 0.287521 0.300151 0.301095 0.247153 -464.563933 -464.551303 -464.550359 -464.604301 1.809224D-04 MUNgauss RevisionA2.1 retrievium 25-Mar-2022 GDB_13 Smiles: CC1CCC=C1C=CCC(C)=C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 51.960048 21.593517 14.416475 25.290108 5 6 5 |36.858105| |12.455297|36.858105| |7.421559|12.330842|36.858105| |5.054393|7.735467|12.361024|36.858105| |5.288500|8.091220|8.003679|12.637432|36.858105| |7.403225|12.501683|7.957042|8.069035|14.383399|36.858105| |6.097383|7.267288|4.999493|5.019742|7.608340|12.911386|36.858105| |4.631191|5.036418|3.977765|4.173739|6.089369|7.660082|14.394790|36.858105| |3.667167|3.752735|3.060854|3.146934|4.138719|4.885092|7.576705|12.625856|36.858105| |2.915385|3.080773|2.645391|2.824461|3.636910|3.940129|5.327001|7.558428|12.550002|36.858105| |2.747776|3.016459|2.605904|2.836839|3.627605|3.837108|4.971370|6.005917|7.416665|12.630676|36.858105| |2.531123|2.626219|2.330271|2.488475|3.091389|3.241158|4.057479|5.467864|7.681712|14.418200|7.682774|36.858105| |17.536383|8.796968|6.770007|4.479605|4.323955|5.438996|4.573950|3.666461|3.048392|2.506552|2.394520|2.214053|0.500000| |17.550812|8.743027|5.420986|4.172395|4.626302|6.607384|6.537007|4.916992|4.057336|3.120845|2.919683|2.671532|0.301905|0.500000| |17.541179|8.785743|6.728586|4.881545|5.166239|6.763862|5.731615|4.738224|3.719352|2.941137|2.692321|2.601425|0.301064|0.301554|0.500000| |8.924530|17.460939|8.770170|6.379667|6.479808|8.923481|6.367359|4.443438|3.498289|2.934346|2.970487|2.485002|0.212591|0.214256|0.173678|0.500000| |6.153996|8.652934|17.564964|8.642133|5.793436|5.768003|4.069940|3.308120|2.662000|2.341902|2.340947|2.079538|0.177338|0.131453|0.149400|0.221564|0.500000| |7.344014|8.832239|17.540050|8.827736|6.525445|6.509634|4.495951|3.778418|2.943985|2.532439|2.434038|2.272021|0.191236|0.144988|0.214470|0.175932|0.302817|0.500000| |4.248764|6.262167|8.683496|17.492724|8.876320|6.345141|4.366934|3.655953|2.867241|2.641703|2.737804|2.328022|0.108712|0.101464|0.110266|0.165004|0.219244|0.175565|0.500000| |4.273385|5.683596|8.667559|17.536697|8.755914|5.973858|4.178024|3.719344|2.875322|2.626946|2.602551|2.373397|0.108001|0.099203|0.121180|0.132225|0.189406|0.224711|0.303548|0.500000| |4.166331|5.618288|5.580619|8.371609|17.709753|8.956890|6.728401|6.215490|4.288283|3.984964|4.031271|3.401019|0.097345|0.106141|0.115806|0.135385|0.123313|0.136546|0.195714|0.200605|0.500000| |5.975376|6.659856|4.455607|4.257065|5.710201|8.754640|17.633268|9.189575|6.987016|4.959064|4.830160|3.763273|0.128290|0.197968|0.145385|0.182988|0.106133|0.110310|0.107804|0.098771|0.141310|0.500000| |4.249342|4.662102|3.980678|4.366797|6.443980|7.015126|9.177098|17.661378|8.648465|6.670295|5.268962|5.430192|0.095226|0.118558|0.126505|0.111036|0.090810|0.107973|0.103807|0.112473|0.196568|0.174614|0.500000| |3.513668|3.427104|2.854860|2.880623|3.650195|4.241105|5.963645|8.948421|17.535132|8.927375|5.486879|7.410258|0.081962|0.107878|0.102343|0.087454|0.069235|0.078329|0.072281|0.074631|0.103701|0.153428|0.208357|0.500000| |3.721558|3.747058|2.975216|2.978657|3.805533|4.640472|7.243601|8.935135|17.516553|8.894746|6.867178|5.930216|0.086653|0.119234|0.101204|0.100446|0.073098|0.078515|0.076603|0.074540|0.105973|0.221738|0.172139|0.302674|0.500000| |2.968390|3.396209|2.935937|3.292509|4.363877|4.505369|5.734921|6.602873|6.717494|8.851899|17.547758|5.955136|0.071320|0.086167|0.080062|0.093044|0.072644|0.074829|0.088877|0.082658|0.139145|0.148825|0.162299|0.137646|0.170570|0.500000| |2.389764|2.611833|2.323343|2.549268|3.158390|3.228912|3.925045|4.613974|5.443570|8.838114|17.582773|7.290929|0.058804|0.069665|0.065450|0.071587|0.058628|0.060693|0.069103|0.066087|0.098505|0.105537|0.120141|0.123741|0.140210|0.300763|0.500000| |2.732209|2.964168|2.517219|2.672857|3.337375|3.641514|4.752224|5.305546|6.712884|8.871481|17.515235|5.975148|0.066633|0.082246|0.073063|0.083040|0.063618|0.064933|0.072339|0.067432|0.099107|0.138532|0.123874|0.140738|0.202974|0.303038|0.300947|0.500000| |2.522764|2.553259|2.277822|2.397048|2.934288|3.094878|3.814885|5.136434|7.029507|9.078270|5.487318|17.700098|0.061401|0.073916|0.073343|0.066298|0.056374|0.062704|0.061601|0.064167|0.088143|0.097794|0.146295|0.225353|0.150656|0.128414|0.143477|0.128833|0.500000| |2.243990|2.349503|2.124483|2.291034|2.788379|2.851931|3.426015|4.335213|5.482405|9.078956|7.009385|17.702254|0.055295|0.065171|0.063685|0.062396|0.053238|0.057398|0.060381|0.061169|0.086010|0.089292|0.121663|0.145190|0.128203|0.152037|0.220868|0.152498|0.289312|0.500000| 464.603463 -2402.501362 881.335280 -68.787064 -1125.349683 660.498229 -464.851454 2.000534 400FFFFFFFFFFFDB 417AF236BFFFFFFE 4113296582D82D81 4076C00000000000 C000000000000000 40BA480000000000