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0.8408 0.7926 0.8531 0.7711 0.6981 0.4554 0.2331 0.5829 0.7966 0.4737 0.8273 0.6070 0.2400 0.4364 0.3748 0.2806 0.7783 0.5887 0.8571 0.8567 0.7758 0.8570 0.7755 0.8472 0.8326 0.6554 0.8120 0.7781 0.5221 0.8479 0.8569 0.5542 0.2810 0.7339 0.4265 0.8090 0.5851 0.8187 0.7854 0.8520 0.8531 0.3646 0.8328 0.6476 0.7561 0.8570 0.8564 0.8546 0.8445 0.8082 0.8456 0.8563 0.3191 0.4610 0.7288 0.0770 0.1015 0.0574 0.8559 0.1107 0.8065 0.7498 0.5952 0.7487 0.6300 0.8561 0.8561 0.8353 0.7701 0.2941 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1551.96232 2340.15793 3177.28269 0.99992 -0.01206 -0.00219 0.01207 0.99991 0.00651 0.00211 -0.00653 0.99998 1 0.05581 0.03701 0.02726 1.16288 0.77120 0.56801 93.58 119.55 152.87 233.18 311.93 383.09 395.56 404.06 462.13 481.06 513.37 560.91 693.25 700.06 790.64 839.84 899.27 1044.76 1126.81 1182.68 1240.17 1288.45 1361.23 1401.45 1417.72 1456.91 1530.92 1559.66 1581.63 1610.81 1629.62 1664.89 1675.40 1676.27 1686.79 1736.12 1770.23 1802.18 1830.92 1862.38 1903.40 1998.74 2014.11 2026.54 2072.49 2089.95 2135.83 2154.53 2205.59 2243.33 2251.12 2252.68 2340.23 2340.79 2352.84 2359.70 2361.34 2363.20 2364.85 2654.21 3667.22 4582.59 4599.26 4603.40 4618.00 4633.73 4648.90 4682.03 4689.65 4694.65 4702.44 4709.59 4711.86 4712.51 4719.36 4830.24 4872.15 0.263376 0.274344 0.275288 0.226623 -463.376919 -463.365952 -463.365007 -463.413672 1.632232D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC#CC12C=CC(C)C1CC2C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 27.804811 34.775241 16.699856 25.275569 7 6 7 |36.858105| |12.966791|36.858105| |7.165456|16.015745|36.858105| |4.615009|7.165091|12.965451|36.858105| |3.892759|5.420375|7.701737|12.577797|36.858105| |3.296382|4.300848|5.590557|8.063237|14.443159|36.858105| |3.227847|4.178567|5.375430|7.602525|8.039165|12.578780|36.858105| |3.235100|3.989789|4.715627|5.458323|5.606388|7.533822|12.429850|36.858105| |3.745767|5.161206|7.267629|12.195647|7.994247|8.043131|12.381997|7.403765|36.858105| |3.185236|4.176797|5.533485|8.758761|6.374472|6.023099|7.243981|4.822119|12.313167|36.858105| |3.763526|5.194445|7.322500|12.171521|7.398175|5.647626|5.595770|4.088386|8.650923|12.306340|36.858105| |3.949570|5.187396|6.439426|7.269376|4.881584|3.976413|4.092298|3.332096|5.918489|7.382971|12.509752|36.858105| |17.566591|9.011833|5.935341|4.114725|3.387359|2.935035|2.966685|2.974440|3.506663|3.060413|3.556916|3.941034|0.500000| |17.566812|9.016362|5.941388|4.122520|3.652345|3.214634|3.167490|3.322451|3.515245|2.922406|3.304977|3.345777|0.301298|0.500000| |17.566285|9.016263|5.938247|4.118762|3.642703|3.050453|2.893149|2.849544|3.288153|2.902943|3.492573|3.671210|0.301362|0.301396|0.500000| |3.811404|5.084253|6.598106|8.387318|17.710592|8.932975|5.591942|4.381885|5.576584|4.968453|6.144579|4.418572|0.090849|0.098757|0.103526|0.500000| |2.893236|3.589503|4.369113|5.607052|8.972122|17.695797|8.364980|6.365255|5.600464|4.647610|4.391270|3.287233|0.071773|0.079673|0.075792|0.207103|0.500000| |2.744168|3.416453|4.218371|5.727534|6.058886|8.840239|17.498726|8.898497|8.788945|6.968235|4.945547|3.711699|0.071399|0.074713|0.069393|0.128265|0.201805|0.500000| |3.820673|4.750714|5.474595|5.727313|5.725098|6.831543|8.780343|17.551376|6.818346|4.412629|4.045632|3.385602|0.095389|0.111876|0.091341|0.126817|0.159042|0.173518|0.500000| |3.017739|3.617793|4.152084|4.664625|4.449438|5.487561|8.771447|17.536393|6.618338|4.579118|3.751313|3.189060|0.079308|0.086040|0.073408|0.100061|0.132857|0.214609|0.300782|0.500000| |2.854612|3.396856|3.889444|4.415671|4.908046|6.824898|8.759718|17.534838|5.425678|3.989252|3.467022|2.858483|0.072728|0.082378|0.071412|0.112337|0.185703|0.211320|0.301359|0.301449|0.500000| |3.919425|5.264420|6.852709|8.502920|5.782474|5.811284|8.648497|7.165123|17.597556|8.622123|6.679000|5.559070|0.105008|0.103037|0.092667|0.123076|0.123562|0.189418|0.193224|0.202101|0.142123|0.500000| |2.776582|3.523250|4.495238|6.754176|6.096039|6.246735|7.073905|4.578090|8.630061|17.573900|8.596732|5.554133|0.073561|0.071889|0.071655|0.135669|0.139877|0.215618|0.112293|0.119124|0.110404|0.174208|0.500000| |2.958641|3.730253|4.647344|6.247418|4.711778|4.561733|5.603688|4.191888|8.499782|17.565315|8.519774|7.110064|0.081287|0.075483|0.074709|0.108255|0.103669|0.157604|0.107065|0.117370|0.097528|0.215656|0.301104|0.500000| |3.363624|4.429548|5.830217|8.564453|7.137631|5.360515|4.829988|3.584118|6.266538|8.548939|17.554704|8.892316|0.087465|0.082722|0.089957|0.183759|0.121583|0.123274|0.097879|0.090426|0.087890|0.137613|0.217122|0.178411|0.500000| |4.225255|5.497332|6.552167|6.722205|4.429374|3.767842|4.102838|3.474103|6.120123|6.846478|8.771441|17.547885|0.121739|0.099460|0.104679|0.108802|0.086522|0.102516|0.099139|0.094824|0.081295|0.178510|0.139234|0.200188|0.173135|0.500000| |4.383828|5.654930|6.560268|6.424604|4.616361|3.654769|3.589979|3.024726|4.829975|5.420397|8.788488|17.563368|0.121014|0.099499|0.117169|0.123098|0.085671|0.089582|0.087405|0.079497|0.073302|0.127057|0.122925|0.141291|0.212372|0.302065|0.500000| |3.254938|4.010339|4.719951|5.383458|4.051403|3.458191|3.576936|2.935301|4.854578|6.558630|8.853804|17.531962|0.091453|0.078403|0.085676|0.104030|0.081786|0.094105|0.081144|0.079269|0.071320|0.127534|0.147695|0.193658|0.213779|0.301311|0.300882|0.500000| 463.429000 -2451.255551 906.305477 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