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1.8645 1.6231 1.6688 1.6647 1.6897 2.4433 8.3671 14.5150 6.3696 6.2202 6.2494 6.8028 6.7998 6.8897 6.9330 6.9452 6.9018 6.9314 7.1436 7.3602 7.4525 8.6385 9.4050 0.3985 2.4873 0.2374 0.0769 0.2886 0.8116 4.8602 40.6779 6.2771 4.0841 0.4785 2.3554 0.5742 2.8878 5.7532 3.8535 4.4699 6.7704 15.2329 13.9645 24.0903 26.2448 59.7112 7.7543 3.8052 27.0778 11.9454 18.9273 14.9737 3.1334 5.3507 9.5155 19.6140 10.1749 0.9788 8.2120 3.0263 2.9523 0.8777 2.5550 5.0981 1.5210 6.6490 24.7601 0.5432 1.6765 11.7107 10.5905 0.6503 8.4218 5.6082 2.7942 0.9413 4.8733 5.5694 3.7034 2.4944 55.6033 2.7122 4.4605 35.2065 46.0416 40.9044 27.3709 18.1657 61.8669 42.3754 27.1912 107.6206 5.8687 14.3277 38.0929 16.2312 1.3740 2.2955 0.6541 0.7522 1.5489 0.4545 0.1987 1.6143 0.7228 1.9155 2.4493 2.7057 5.9480 4.1346 9.7430 3.6927 4.3625 1.2798 4.4118 7.5729 3.8382 3.9495 3.3804 4.4315 2.4043 1.3910 1.6601 1.9295 1.9542 2.3995 5.3334 7.1444 4.2411 2.2266 10.8861 1.6240 0.6599 11.1263 7.3989 3.3095 5.2984 10.6275 7.6484 3.9984 5.8275 7.0920 3.9217 2.7790 12.1112 3.1773 1.9798 1.2418 0.9906 1.9597 12.5938 19.3341 21.9941 18.9737 12.8643 6.0635 18.3223 36.5145 94.8435 144.1352 108.9881 85.1545 32.2835 108.7407 51.6007 86.6596 12.7719 173.1545 84.7200 155.8288 120.0248 104.5167 50.1417 0.7410 0.7236 0.7488 0.7495 0.7349 0.4919 0.4308 0.7435 0.4138 0.7498 0.6446 0.6170 0.1957 0.7083 0.2876 0.4628 0.3440 0.1461 0.3683 0.3968 0.7362 0.7394 0.5080 0.1995 0.4705 0.2886 0.7145 0.1698 0.5821 0.3009 0.4486 0.7110 0.2054 0.6079 0.2738 0.4372 0.5988 0.5822 0.5875 0.7500 0.4581 0.6875 0.3447 0.3539 0.7328 0.3641 0.5465 0.5432 0.6935 0.6756 0.3228 0.7373 0.5163 0.7494 0.6947 0.7012 0.7489 0.6652 0.1692 0.1815 0.4183 0.0254 0.0229 0.7498 0.2799 0.7458 0.4955 0.6478 0.3440 0.3140 0.6326 0.1851 0.3023 0.1595 0.7244 0.8512 0.8396 0.8564 0.8568 0.8472 0.6595 0.6022 0.8529 0.5854 0.8570 0.7839 0.7631 0.3274 0.8292 0.4467 0.6328 0.5119 0.2550 0.5383 0.5682 0.8480 0.8502 0.6737 0.3326 0.6400 0.4479 0.8335 0.2904 0.7358 0.4626 0.6193 0.8311 0.3408 0.7561 0.4299 0.6084 0.7490 0.7359 0.7401 0.8571 0.6283 0.8148 0.5127 0.5228 0.8458 0.5339 0.7068 0.7040 0.8190 0.8064 0.4880 0.8488 0.6810 0.8567 0.8199 0.8244 0.8564 0.7989 0.2895 0.3072 0.5898 0.0495 0.0448 0.8570 0.4374 0.8544 0.6627 0.7863 0.5119 0.4780 0.7749 0.3124 0.4643 0.2751 0.8401 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 6 6 6 6 6 7 6 6 6 6 6 6 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 14.00307 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 1074.42254 2177.98933 2672.45999 0.99993 0.00768 -0.00926 -0.00755 0.99988 0.01351 0.00936 -0.01344 0.99987 1 0.08061 0.03977 0.03241 1.67973 0.82863 0.67531 177.66 215.53 265.23 279.20 359.20 399.15 441.24 489.72 550.12 573.77 605.47 672.32 766.27 800.67 924.73 928.29 983.35 1022.01 1154.81 1186.15 1299.56 1306.21 1374.39 1391.63 1418.92 1434.04 1455.98 1510.26 1533.20 1553.09 1584.41 1596.26 1612.83 1655.20 1687.03 1722.36 1757.91 1799.49 1824.91 1838.90 1916.58 1923.33 1943.82 1972.06 1977.94 2060.25 2090.92 2112.51 2136.85 2184.71 2237.01 2248.75 2251.16 2335.29 2351.82 2362.38 2367.31 2640.09 2659.23 2710.54 4544.99 4589.91 4603.73 4658.24 4680.59 4690.36 4702.56 4706.00 4716.43 4721.89 4805.83 4846.80 4882.58 5369.62 5503.89 0.254386 0.264313 0.265257 0.219827 -479.380976 -479.371048 -479.370104 -479.415535 1.523763D-04 MUNgauss RevisionA2.1 retrievium 02-Jul-2022 GDB_13 Smiles: CC1C=CC2(N)C3C=C(C)C2C13 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 22.753718 34.085845 15.441397 22.879034 9 6 9 |36.858105| |12.415169|36.858105| |7.557178|12.661034|36.858105| |5.365339|7.837604|14.463577|36.858105| |4.793974|6.786334|7.750902|12.588183|36.858105| |3.549123|4.507321|5.236551|7.927823|13.241104|53.358707| |5.729453|7.219440|6.440009|7.420148|12.055358|9.785707|36.858105| |4.181181|4.990278|4.421771|5.028020|7.924735|8.754209|12.490850|36.858105| |3.895738|4.982324|4.417171|5.024591|7.916319|8.863787|8.474140|14.371664|36.858105| |3.064447|3.729790|3.382700|3.741710|5.101492|6.603348|5.099161|7.404207|12.740982|36.858105| |4.797678|7.239220|6.465176|7.463972|12.173066|10.063356|9.377019|8.514998|12.434444|7.072954|36.858105| |7.506660|12.452112|7.691877|7.153633|8.955396|7.398048|12.173868|8.049854|8.017427|5.139532|12.171958|36.858105| |17.539891|8.763718|6.875198|4.783225|4.037847|4.269418|4.444054|3.409762|3.253222|2.658338|3.977464|5.469142|0.500000| |17.541831|8.763658|5.501380|4.296653|4.137307|4.305860|5.104976|4.056297|3.801162|3.065463|4.428311|6.840606|0.301597|0.500000| |17.554053|8.754368|6.804718|5.336586|4.871041|4.990921|6.230387|4.359254|3.827195|2.978797|4.497991|6.776685|0.301686|0.301048|0.500000| |8.936984|17.463021|8.989386|6.132614|5.430825|5.314329|5.405647|4.253210|4.532267|3.609882|6.483522|8.942462|0.213690|0.214566|0.173644|0.500000| |6.654271|8.513972|17.682177|9.082470|5.507392|5.762572|4.776150|3.543274|3.541750|2.857390|4.793941|5.470948|0.196956|0.136896|0.165923|0.204415|0.500000| |4.271022|5.544785|9.083889|17.699634|8.557498|10.322536|5.523415|4.151533|4.156115|3.288008|5.567975|5.109108|0.111494|0.097797|0.120201|0.131062|0.215173|0.500000| |3.401717|4.109871|4.938299|7.372143|9.421942|25.866557|6.324504|5.403187|5.052142|3.940825|5.557015|4.665016|0.084789|0.083364|0.100477|0.097856|0.115080|0.218945|0.500000| |3.240618|3.982204|4.292510|5.791394|9.412270|25.923916|6.815445|7.385951|7.418200|5.657394|6.865492|5.039343|0.079086|0.082638|0.093301|0.097540|0.098503|0.151013|0.327831|0.500000| |5.874204|6.314346|5.890632|6.459922|8.144711|8.023760|17.592785|8.429454|5.849979|4.041661|6.168769|8.164485|0.127252|0.142614|0.200849|0.130862|0.128290|0.142600|0.161711|0.154841|0.500000| |3.616171|4.019720|3.620796|4.031307|5.681827|7.051818|8.163816|17.735894|8.775735|6.329306|5.768100|5.748677|0.083646|0.099587|0.107069|0.097264|0.083852|0.096847|0.129340|0.170277|0.196112|0.500000| |2.786917|3.241851|2.953639|3.244007|4.303556|5.768776|4.556966|6.887949|8.897744|17.564968|5.320489|4.338347|0.067468|0.078256|0.076693|0.086221|0.070454|0.080622|0.099849|0.140728|0.105318|0.189362|0.500000| |3.046304|3.690961|3.244570|3.438547|4.393208|5.458446|4.446637|5.827955|8.896953|17.522521|6.343420|4.933801|0.073870|0.086499|0.080291|0.103275|0.077120|0.083728|0.092928|0.122406|0.100099|0.140979|0.300897|0.500000| |2.782018|3.405288|3.240778|3.675923|4.904270|6.894590|4.449939|5.831530|8.897916|17.523263|6.345595|4.413970|0.068423|0.075954|0.075162|0.092418|0.077037|0.092488|0.112675|0.165590|0.100199|0.141100|0.300603|0.302812|0.500000| |4.253523|6.342997|5.932230|6.521526|8.220047|8.339687|6.168832|5.867409|8.415236|6.480392|17.588771|8.163765|0.102732|0.110226|0.107259|0.179676|0.129245|0.144683|0.131743|0.156381|0.128536|0.123506|0.133037|0.176016|0.176163|0.500000| |6.919602|8.805388|5.561310|5.088752|6.113745|5.882920|8.490832|7.449658|7.428925|5.198739|8.490292|17.580903|0.141065|0.206865|0.170087|0.213509|0.121702|0.109981|0.105308|0.117282|0.182995|0.159500|0.125068|0.146636|0.118333|0.182961|0.500000| 479.392075 -2570.403325 954.380668 -69.217212 -1205.847794 726.212429 -479.635365 2.000507 4054000000000004 41903C135BFFFFFD 41279D336E8BA2E4 40DC55C000000001 C008000000000000 415BBF0480000000