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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 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 1008.21154 2582.53598 3022.62879 0.99995 0.00970 0.00097 -0.00969 0.99995 -0.00399 -0.00101 0.00398 0.99999 1 0.08591 0.03354 0.02866 1.79004 0.69883 0.59708 147.50 181.55 256.30 324.61 362.72 386.49 422.45 467.10 513.52 554.87 593.19 604.17 669.99 694.71 754.64 795.19 880.66 1011.44 1023.22 1081.09 1193.57 1278.28 1300.40 1333.74 1372.57 1422.16 1438.39 1486.11 1523.89 1544.07 1560.66 1581.78 1646.04 1665.47 1708.43 1735.17 1827.97 1839.31 1854.14 1873.71 1889.30 1908.22 1976.75 2013.61 2017.48 2098.53 2114.94 2162.06 2164.58 2177.87 2190.18 2197.76 2224.25 2255.26 2257.02 2339.62 2344.50 2346.14 2355.82 2358.91 2365.98 2374.04 2382.28 2390.05 2406.29 2785.98 4512.52 4590.15 4593.23 4598.52 4605.68 4607.47 4614.13 4626.17 4641.59 4652.71 4667.18 4678.67 4689.82 4707.74 4721.49 4723.92 4744.31 5482.25 0.293668 0.304140 0.305084 0.258488 -497.739822 -497.729350 -497.728406 -497.775002 1.562837D-04 MUNgauss RevisionA2.1 retrievium 30-Sep-2022 GDB_13 Smiles: CC1CC2(C)CCCCC2=NN1 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 37.511588 22.078330 15.737518 23.533651 10 6 7 8 2 |36.858105| |12.509145|36.858105| |7.512167|12.503119|36.858105| |4.890488|7.543470|12.372824|36.858105| |4.166735|5.883907|7.574959|12.344826|36.858105| |3.795874|4.966664|7.540077|12.309237|7.522458|36.858105| |2.997677|3.785133|4.867415|7.369711|6.047962|12.434386|36.858105| |2.929252|3.726286|4.367061|6.307052|5.062314|7.547107|12.447916|36.858105| |3.331478|4.488104|4.885478|7.354534|5.999560|6.457765|7.529211|12.415274|36.858105| |4.525102|6.942502|7.605674|12.458912|7.567354|7.646106|6.519577|7.583939|12.594385|36.858105| |5.136179|7.889880|6.766027|7.665822|5.473346|5.377993|4.651653|5.478513|8.038380|15.140886|53.358707| |7.855602|13.133677|7.993659|6.678690|4.921332|4.742484|3.842923|4.124533|5.200333|8.326272|18.830277|53.358707| |17.550712|8.822693|6.778166|4.501136|4.097035|3.585372|2.835685|2.692720|3.002806|3.931244|5.701768|7.689190|0.500000| |17.530603|8.793895|5.473579|4.064245|3.608568|3.219061|2.659265|2.666223|3.073017|4.020604|6.465980|9.636597|0.301834|0.500000| |17.566181|8.827602|6.861085|4.537918|3.706232|3.766073|2.958424|2.892689|3.181008|4.230504|6.518376|9.666157|0.300125|0.301141|0.500000| |8.903785|17.438704|8.876245|6.914564|6.498965|4.485920|3.594801|3.539746|4.405536|6.453651|9.479612|12.345003|0.214318|0.212502|0.173677|0.500000| |6.847677|8.814128|17.531799|8.784748|7.350539|6.456344|4.346867|3.732649|4.031596|5.560679|6.754388|7.757653|0.202050|0.139722|0.170326|0.211573|0.500000| |6.970331|8.984009|17.547658|8.795689|5.556500|7.366634|4.724032|4.274134|4.478223|6.498138|8.322551|9.987614|0.169382|0.142267|0.209265|0.174921|0.302298|0.500000| |3.931862|5.107572|6.880609|8.788702|17.535613|6.939225|5.433614|4.275448|4.612531|5.505695|5.879363|5.625590|0.112603|0.093539|0.098451|0.152300|0.218559|0.146385|0.500000| |3.421689|4.581137|5.473971|8.655379|17.598777|6.750939|6.634361|5.601046|6.629505|6.876455|6.707891|5.693185|0.092750|0.085135|0.086417|0.139034|0.145262|0.123021|0.302426|0.500000| |4.509432|6.465326|6.957343|8.720107|17.569346|5.463830|4.603386|4.216373|5.279359|6.797040|7.506901|7.038338|0.123923|0.110999|0.106236|0.229888|0.189720|0.139668|0.301490|0.303203|0.500000| |3.604499|4.466330|6.817780|8.812208|7.031184|17.514997|8.798345|5.490070|4.830718|5.545805|5.811405|5.465220|0.098562|0.084402|0.099318|0.114367|0.188323|0.184327|0.214142|0.171643|0.142763|0.500000| |3.875828|4.873993|7.173598|8.848018|5.507337|17.518329|8.911143|6.855862|5.703967|6.854547|7.285688|6.655953|0.099444|0.090899|0.111930|0.115979|0.163797|0.233667|0.143460|0.137799|0.123094|0.303481|0.500000| |2.809062|3.524688|4.406423|6.588047|6.606744|8.790756|17.525623|8.836737|6.738696|5.697223|5.646308|4.727858|0.075171|0.069897|0.075474|0.096827|0.114332|0.113469|0.167459|0.229088|0.136571|0.212768|0.173846|0.500000| |2.675868|3.231795|4.082526|5.431543|4.630970|8.862931|17.533032|8.822804|5.488268|4.879576|5.178642|4.462357|0.070946|0.066302|0.074717|0.084583|0.104490|0.115093|0.123277|0.137455|0.102863|0.212917|0.217619|0.304338|0.500000| |2.523510|3.108348|3.519492|4.751290|4.215097|5.490849|8.804103|17.535662|8.813222|5.521176|5.940165|4.635624|0.065188|0.064892|0.069102|0.083788|0.086558|0.095528|0.101871|0.134305|0.100634|0.123025|0.140340|0.214774|0.210913|0.500000| |2.945064|3.659938|4.243828|5.587659|4.259114|6.811859|8.858453|17.511601|8.860954|6.798350|7.422476|5.719705|0.074191|0.074506|0.082907|0.093376|0.099310|0.122101|0.103033|0.122998|0.101774|0.139818|0.202748|0.173749|0.215505|0.303075|0.500000| 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