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0.0783 0.0713 0.1330 0.0847 0.1782 0.1597 0.1813 0.1788 0.2350 0.3022 0.2324 0.3525 0.7033 0.5324 1.2730 1.0996 0.8114 1.1781 0.9937 1.3755 0.9740 1.1188 1.1589 0.9333 1.1609 1.4043 1.1792 1.1799 1.2110 0.9871 1.1908 0.9757 1.2644 1.0616 1.1207 1.7091 1.3641 1.7783 2.1754 2.2096 2.4679 2.2946 1.6242 1.6852 2.3302 1.6840 1.6610 1.8518 2.3957 2.1067 2.1444 1.8111 1.8297 1.8085 1.6291 1.7168 1.6497 1.6649 1.7075 1.7150 1.7299 1.7217 1.7173 1.8506 12.5538 6.2235 6.2265 6.2932 6.3725 6.3471 6.4756 6.7626 6.5176 6.7804 6.7980 6.7459 6.8665 6.8905 6.8976 6.9300 6.9415 6.9495 6.9960 6.9676 7.1126 0.0060 0.1021 0.0830 0.1313 0.5080 0.2518 0.0737 0.1478 0.2138 0.0988 0.6174 0.3878 0.1061 0.0283 0.4158 0.0658 0.9044 0.3417 0.2495 1.1401 0.0148 0.3113 0.2125 0.6356 1.0760 0.8985 0.5372 6.6912 0.2308 1.6865 0.3165 2.9128 1.1703 0.0764 19.0540 9.6329 0.2135 2.3135 0.0973 0.3188 0.6470 2.9555 3.7746 0.7300 0.6478 1.1378 4.6016 0.3457 0.4737 2.0790 1.3460 0.0693 1.2437 2.2042 9.5595 0.9697 5.4619 4.5316 1.5078 4.5664 0.3386 0.0076 5.5298 3.0657 2.6939 1.1017 1.9713 2.1459 3.2269 0.5932 15.3491 62.6081 10.0615 52.4669 53.8870 29.5924 20.6311 33.2944 51.3130 40.1318 65.2737 0.2758 45.6692 103.7490 83.2053 43.0324 56.7468 28.2909 33.9974 29.8886 0.7274 2.7123 0.4731 1.3112 1.5998 0.5198 0.5340 3.4301 0.3605 0.8822 1.1430 1.2484 0.5483 0.2072 1.1920 0.1520 2.3591 4.5840 3.0864 10.0160 2.8235 9.7991 2.2762 8.8411 7.3446 3.5165 0.6957 4.9327 7.1876 15.9786 14.5300 5.1582 5.9434 3.6898 0.2878 3.6344 1.9042 0.8579 2.4813 9.3442 4.6867 11.7381 4.7579 2.1378 3.1519 6.8735 1.1959 5.3311 2.4251 3.1843 7.6545 25.1570 1.5728 1.6279 1.6505 1.5693 2.9518 13.5509 2.5204 17.5347 4.0261 22.1378 33.1260 6.0662 8.0667 23.7780 14.5386 0.4791 12.0614 66.5565 11.7249 178.8427 14.7997 18.0908 218.3724 32.7710 66.0428 89.8390 24.4281 123.1012 210.8161 26.3818 48.1670 140.1619 68.1490 89.1882 32.4762 64.0717 85.8482 36.6212 0.7393 0.7452 0.6855 0.7409 0.7292 0.4038 0.2424 0.1855 0.1700 0.5288 0.2262 0.5503 0.6408 0.2560 0.5057 0.4655 0.4569 0.0723 0.2663 0.0986 0.1129 0.7314 0.5332 0.5949 0.0601 0.3448 0.3727 0.1763 0.7455 0.5524 0.5695 0.7481 0.7456 0.7458 0.1916 0.6079 0.7497 0.7452 0.7143 0.7405 0.5448 0.7163 0.3149 0.5885 0.6018 0.6977 0.6679 0.7483 0.7498 0.7473 0.2937 0.3339 0.6133 0.7252 0.6079 0.5634 0.7500 0.5706 0.5253 0.7497 0.7355 0.7499 0.6334 0.7485 0.6759 0.7490 0.7080 0.7121 0.7331 0.2526 0.2022 0.0634 0.7383 0.4469 0.0125 0.1932 0.7487 0.3574 0.5996 0.7500 0.0885 0.6973 0.7459 0.7392 0.7110 0.6085 0.5034 0.7446 0.2930 0.1582 0.8501 0.8540 0.8134 0.8511 0.8434 0.5753 0.3903 0.3130 0.2906 0.6918 0.3689 0.7099 0.7811 0.4077 0.6717 0.6353 0.6272 0.1349 0.4206 0.1795 0.2030 0.8449 0.6955 0.7460 0.1133 0.5128 0.5430 0.2998 0.8542 0.7116 0.7257 0.8559 0.8543 0.8544 0.3215 0.7561 0.8569 0.8540 0.8333 0.8509 0.7053 0.8347 0.4789 0.7410 0.7514 0.8219 0.8009 0.8560 0.8570 0.8554 0.4541 0.5006 0.7603 0.8407 0.7561 0.7207 0.8571 0.7266 0.6888 0.8570 0.8476 0.8571 0.7756 0.8562 0.8066 0.8565 0.8290 0.8319 0.8460 0.4034 0.3364 0.1192 0.8494 0.6177 0.0247 0.3238 0.8563 0.5266 0.7497 0.8571 0.1626 0.8217 0.8545 0.8501 0.8311 0.7566 0.6697 0.8536 0.4532 0.2733 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 29 30 31 32 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 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 1.00783 1.00783 1.00783 1.00783 1033.79918 3256.29194 3549.64074 1.00000 -0.00267 0.00104 0.00267 0.99998 -0.00549 -0.00103 0.00549 0.99998 1 0.08378 0.02660 0.02440 1.74574 0.55423 0.50843 58.89 107.06 174.89 202.85 311.39 327.12 444.47 454.34 477.40 497.40 534.79 548.60 558.29 626.12 636.89 670.40 718.21 810.90 881.21 1077.57 1170.82 1285.92 1325.90 1342.46 1349.66 1359.21 1402.61 1448.57 1473.06 1479.13 1503.84 1537.94 1556.84 1603.96 1612.06 1614.06 1639.57 1701.62 1725.09 1742.96 1752.59 1819.84 1847.39 1912.77 1942.18 1962.20 1970.71 1992.71 2026.71 2050.55 2083.22 2090.46 2123.33 2142.49 2174.32 2205.32 2236.41 2253.97 2268.09 2339.45 2350.63 2351.28 2358.31 2361.72 2364.75 2372.15 2379.66 2386.18 2403.48 2743.11 4588.06 4591.19 4592.49 4595.65 4610.04 4627.35 4638.89 4640.47 4647.06 4656.55 4669.86 4676.09 4685.24 4688.63 4695.29 4703.04 4703.94 4715.19 4739.59 4788.96 0.314328 0.326061 0.327006 0.276766 -465.702020 -465.690287 -465.689342 -465.739582 1.685058D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC=CC12CC(C1)CC(C)(C)C2 RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 21.576366 17.441977 41.953901 25.087004 7 6 7 |36.858105| |12.669934|36.858105| |7.600030|14.430814|36.858105| |4.854644|7.562307|12.691161|36.858105| |4.146790|6.151354|7.200005|12.325298|36.858105| |3.303567|4.421838|5.428089|8.996101|12.355179|36.858105| |3.830387|5.184925|7.278159|12.279125|8.952132|12.352085|36.858105| |2.840948|3.635708|4.407335|6.747203|7.558693|12.481591|7.518048|36.858105| |3.023131|3.854207|4.847481|7.261923|6.399660|7.354864|6.528450|12.170830|36.858105| |2.708344|3.337212|3.874504|5.089225|5.031316|5.125015|4.392066|7.531038|12.392304|36.858105| |2.652126|3.201261|3.997451|5.255550|4.429129|5.297092|5.394335|7.522464|12.375764|7.671561|36.858105| |3.968180|5.403262|7.613299|12.379541|7.596141|6.848261|7.547343|7.326176|12.158740|7.537790|7.519831|36.858105| |17.522162|8.867040|5.925417|4.193913|3.717827|2.966053|3.300342|2.633992|2.841400|2.636276|2.490827|3.667284|0.500000| |17.565035|8.851090|7.161392|4.578111|3.719657|3.119263|3.746193|2.728970|2.952007|2.613174|2.674698|3.873625|0.301068|0.500000| |17.522093|8.865447|5.919630|4.186554|3.798253|3.087428|3.523681|2.618017|2.696749|2.425899|2.386608|3.384600|0.302856|0.301040|0.500000| |8.666357|17.657087|9.188459|6.926413|6.920323|4.566198|4.861846|3.706616|3.788638|3.384408|3.053779|5.035047|0.206726|0.171347|0.206815|0.500000| |7.006164|9.200149|17.612532|8.706592|5.328421|4.584071|6.428883|3.927587|4.445176|3.547095|3.972977|6.683808|0.152371|0.218819|0.152056|0.174680|0.500000| |3.834534|5.437185|5.842956|8.395257|17.539325|8.402746|6.119816|6.990123|6.297019|5.651891|4.213320|7.031566|0.100070|0.094507|0.097059|0.179127|0.124935|0.500000| |4.421040|6.537336|6.768611|8.687553|17.569396|8.712712|7.405923|5.513614|4.708749|3.924344|3.586871|5.511972|0.107847|0.106877|0.117491|0.220390|0.139372|0.299253|0.500000| |2.947632|3.780977|4.363516|6.151795|8.441251|17.565844|8.433916|8.801372|5.399396|4.186573|4.310799|4.927961|0.073852|0.077210|0.078741|0.110302|0.105312|0.181827|0.210929|0.500000| |3.989524|5.265696|6.877084|8.703275|7.427594|8.707580|17.563279|5.490931|4.770420|3.542228|4.158228|5.497900|0.092957|0.108131|0.105736|0.136624|0.171275|0.145108|0.207711|0.210408|0.500000| |3.396626|4.303325|5.925580|8.358610|6.113590|8.382294|17.561857|6.902440|6.505455|4.272077|6.283250|6.937549|0.082442|0.095663|0.086637|0.109570|0.164107|0.132143|0.144835|0.181494|0.299741|0.500000| |2.632653|3.318090|3.808332|5.393868|6.758200|8.929059|5.522445|17.524172|8.708444|7.674462|5.792813|5.814333|0.069021|0.069308|0.068008|0.097054|0.093451|0.199318|0.143267|0.213037|0.123348|0.138690|0.500000| |2.528337|3.121729|3.746905|5.267062|5.509022|8.883840|6.519133|17.527114|8.728938|6.011635|7.681771|5.637994|0.065065|0.068559|0.065481|0.086983|0.096773|0.139984|0.123302|0.216134|0.139657|0.187951|0.304631|0.500000| 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