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1.9894 1.6261 1.6810 1.7058 1.7004 1.6983 9.9250 15.3951 6.2435 6.3732 6.4578 6.5385 6.8226 6.8750 6.9316 6.9908 7.0437 7.0157 6.9843 7.0948 7.0644 7.3588 7.7346 0.3641 0.2392 0.2569 0.1864 0.8398 0.1656 0.3775 0.6963 0.1497 0.2067 0.1654 0.9916 0.5320 2.2629 3.3796 8.4711 1.3957 1.2925 5.6888 20.3237 4.8888 2.8812 11.9414 9.8638 10.5720 0.5168 3.1768 42.1794 4.2852 23.1717 0.0683 14.8187 7.2672 0.9192 16.2340 2.3009 4.1141 2.8825 6.3614 6.4979 0.5635 7.3403 7.4626 6.9057 3.2135 13.4136 5.7222 6.0743 0.6918 1.6509 1.4539 3.4774 7.6726 5.9479 6.1720 0.5257 2.9752 0.6908 2.5366 8.1915 39.9883 23.7414 37.2245 47.3886 30.5687 41.6399 35.9781 26.0390 10.6775 50.8678 21.1319 78.2776 25.5286 13.3183 11.3374 7.1978 0.7606 0.7469 0.5102 2.0138 1.4258 2.2917 1.4066 3.4904 2.0535 3.0814 4.0071 6.2197 2.3224 2.6044 3.0927 2.2256 6.2587 11.9245 5.2242 10.0173 3.5972 7.5534 1.8311 4.3884 2.7542 2.7128 1.4029 4.0473 6.8753 6.0663 1.9473 3.3728 2.2324 7.8033 5.5035 3.1916 2.0340 8.0854 6.6426 2.2349 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1331.89 1359.40 1406.50 1419.15 1478.56 1505.66 1569.23 1587.80 1597.04 1616.30 1644.76 1648.08 1684.93 1711.05 1759.12 1771.74 1796.06 1815.15 1843.15 1916.01 1954.68 1985.28 2046.68 2080.18 2092.69 2132.69 2170.65 2206.24 2242.57 2253.88 2262.82 2277.31 2336.99 2353.00 2360.14 2365.72 2377.69 2700.37 2725.47 4596.39 4605.49 4616.11 4639.24 4664.93 4680.48 4691.10 4722.37 4751.87 4753.93 4761.54 4775.47 4811.60 4855.68 4937.57 0.253154 0.263526 0.264470 0.217682 -479.391660 -479.381289 -479.380345 -479.427133 1.569277D-04 MUNgauss RevisionA2.1 retrievium 30-Sep-2022 GDB_13 Smiles: CC1CC2(C=C)C=C(C)C3C1N23 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 30.870370 24.769651 17.370864 23.682509 8 6 7 7 1 |36.858105| |12.441031|36.858105| |7.283628|12.289334|36.858105| |5.439471|7.756455|12.300531|36.858105| |3.876109|5.022281|7.479109|12.647088|36.858105| |3.210709|4.094931|5.310230|7.569970|14.462397|36.858105| |5.478519|6.240338|7.639747|12.514350|7.543220|5.320715|36.858105| |5.689445|6.077127|5.931721|8.129424|5.369762|4.358936|14.460662|36.858105| |4.718723|4.441458|4.180019|4.992654|3.857106|3.315851|7.486572|12.715593|36.858105| |5.718828|7.125730|6.100377|8.156081|5.297670|4.627451|8.344195|12.737395|7.259438|36.858105| |7.322269|12.452615|7.919618|8.127173|5.182671|4.505913|6.495305|7.334832|5.015701|12.819454|36.858105| |5.197666|7.750217|7.947963|12.802569|7.625848|6.617451|8.015636|7.965923|4.992532|13.087545|13.122248|53.358707| |17.538985|8.810250|6.546244|4.644596|3.547081|2.950049|4.588795|4.477882|3.871143|4.382247|5.412196|5.768253|0.500000| |17.535100|8.795367|5.380764|4.422537|3.302248|2.851437|4.471683|4.971438|4.422955|5.309828|6.711094|6.260915|0.302100|0.500000| |17.610122|8.712459|6.620494|5.579246|3.944994|3.212306|6.509139|6.967804|5.978280|6.013941|6.486911|6.918464|0.301965|0.301483|0.500000| |9.011004|17.549150|8.848747|5.846483|4.326104|3.724087|4.662419|4.557828|3.577862|5.429871|9.035224|8.357700|0.218824|0.214658|0.174105|0.500000| |5.583339|8.762647|17.556742|8.802465|7.218910|5.537603|5.569727|4.558674|3.412593|4.919066|6.449442|9.153350|0.149471|0.124504|0.136955|0.232526|0.500000| |7.072099|8.606047|17.550129|8.655948|6.360632|4.530276|7.190621|5.379747|4.049617|4.950863|5.758221|7.769059|0.197179|0.140912|0.191408|0.187592|0.302152|0.500000| |3.623449|4.411723|6.627006|8.708329|17.639014|9.182147|6.696662|4.679403|3.564387|4.313158|4.241040|7.494574|0.095409|0.085098|0.103987|0.107115|0.179066|0.180158|0.500000| |2.758047|3.378191|4.272732|5.458577|9.131043|17.706504|4.278253|3.574626|2.865103|3.683643|3.597868|6.556909|0.071918|0.068744|0.076828|0.087383|0.126145|0.106869|0.220118|0.500000| |3.181184|4.114998|4.910229|6.858742|9.121642|17.745833|4.910789|4.357499|3.321313|5.026470|4.882596|10.190408|0.079826|0.080283|0.087313|0.105392|0.141519|0.112816|0.174005|0.287863|0.500000| |4.774426|5.018558|6.311946|8.329496|6.605679|4.714498|17.708592|8.910890|6.532429|5.716221|4.833700|7.619920|0.118367|0.108756|0.160648|0.109890|0.135262|0.189787|0.189033|0.111642|0.116186|0.500000| |4.228356|3.904951|3.879086|4.540068|3.692738|3.140159|6.991513|8.883686|17.581480|5.405842|4.120630|5.730515|0.101133|0.107709|0.150399|0.088943|0.088818|0.109408|0.098782|0.076984|0.084979|0.197983|0.500000| |5.209983|4.514083|3.963543|4.361739|3.366553|2.926086|5.885776|8.891007|17.525562|6.484699|4.949469|6.096797|0.116581|0.142881|0.187363|0.102139|0.090485|0.107311|0.087029|0.070850|0.082071|0.145359|0.300752|0.500000| 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