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2.0701 1.6264 1.6310 1.6671 1.6918 1.7143 14.2164 14.4542 6.3194 6.2220 6.2225 6.6627 6.7810 6.7878 6.7385 6.7768 6.8582 6.9575 6.9615 6.9597 7.1416 7.4165 8.9448 0.7611 0.5847 0.1701 0.0475 1.5857 1.0439 3.9489 0.3182 1.6439 1.3959 1.5349 5.8397 5.9461 2.1555 0.9683 16.2936 38.6391 27.4509 5.6815 13.4083 40.3925 3.1393 5.4284 4.3135 4.6050 6.5963 13.6535 9.3458 1.3149 7.7110 0.4263 19.7315 1.8770 9.7290 0.7952 11.9630 0.4078 4.6057 1.5312 2.1523 0.5046 1.2378 0.4724 2.2436 2.0563 2.0985 0.9710 7.2458 6.8192 0.6190 1.1745 1.1441 23.3605 5.5688 6.7694 5.1986 3.2613 2.0607 6.6794 1.2714 56.9195 42.2288 36.8708 35.2173 29.8095 20.3656 88.6407 29.2494 49.6787 39.7801 33.8051 43.6268 40.6233 20.5590 0.3646 1.4889 1.1830 0.1807 0.7735 1.0091 1.7524 1.0999 0.8365 0.7029 4.7923 3.9783 4.6422 7.3797 3.3756 3.3874 8.7892 4.2854 2.3389 3.1275 1.0482 2.5522 0.7131 3.5489 2.7191 2.7858 10.6421 3.6816 4.2215 4.3928 2.7817 10.7463 2.4841 2.8165 5.6236 1.0801 2.4537 5.4507 4.9404 5.3675 11.0655 3.6603 6.5887 2.3713 5.3827 2.0070 6.1741 2.8914 3.4801 1.6904 7.6349 10.3271 8.5836 0.9446 20.1852 16.2021 19.7579 3.0672 37.0376 17.7334 26.0040 123.2004 93.0271 165.1056 97.7313 67.9239 64.9483 114.4511 79.6751 73.0605 85.1436 66.0760 120.4713 133.9043 132.6152 72.3273 0.7359 0.7499 0.7265 0.7496 0.6990 0.6695 0.4262 0.4847 0.7379 0.6594 0.1834 0.1887 0.7500 0.4299 0.6145 0.0330 0.1296 0.4187 0.5106 0.7500 0.7415 0.3625 0.2143 0.4152 0.3819 0.1273 0.6762 0.7486 0.6446 0.6983 0.2993 0.6341 0.3563 0.5406 0.7189 0.6931 0.4373 0.7378 0.7467 0.7475 0.7438 0.7469 0.5644 0.7440 0.4969 0.5656 0.5987 0.6631 0.5105 0.3591 0.4771 0.6405 0.4578 0.7483 0.7486 0.7091 0.2400 0.6840 0.2380 0.1826 0.1910 0.0328 0.0206 0.7424 0.7439 0.6957 0.3869 0.5332 0.0898 0.7328 0.7193 0.2984 0.2845 0.2928 0.2976 0.8479 0.8571 0.8416 0.8569 0.8228 0.8021 0.5977 0.6529 0.8492 0.7948 0.3100 0.3175 0.8571 0.6013 0.7612 0.0638 0.2295 0.5903 0.6760 0.8571 0.8516 0.5321 0.3530 0.5867 0.5527 0.2258 0.8068 0.8562 0.7839 0.8223 0.4607 0.7760 0.5254 0.7018 0.8364 0.8188 0.6085 0.8491 0.8550 0.8555 0.8531 0.8551 0.7216 0.8532 0.6639 0.7225 0.7490 0.7974 0.6759 0.5284 0.6460 0.7809 0.6281 0.8560 0.8562 0.8298 0.3871 0.8123 0.3845 0.3088 0.3207 0.0634 0.0403 0.8521 0.8532 0.8206 0.5580 0.6955 0.1648 0.8458 0.8367 0.4597 0.4429 0.4530 0.4587 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 7 6 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 14.00307 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 1044.79458 2221.41796 2484.68230 0.99984 0.01311 -0.01182 -0.01332 0.99975 -0.01788 0.01158 0.01803 0.99977 1 0.08290 0.03899 0.03486 1.72736 0.81243 0.72635 180.00 253.26 269.00 273.48 327.10 418.87 462.37 530.91 547.50 665.67 739.25 772.61 824.48 897.34 953.17 1029.20 1217.51 1260.50 1294.61 1316.86 1350.64 1371.73 1403.76 1421.72 1442.29 1465.71 1504.23 1548.61 1553.90 1582.76 1614.49 1648.89 1672.79 1686.63 1694.84 1712.21 1806.56 1824.05 1887.66 1923.01 1972.51 1987.67 1995.22 2012.87 2062.23 2105.74 2119.73 2163.39 2183.74 2208.32 2252.63 2257.35 2300.97 2337.07 2339.24 2350.73 2356.77 2357.33 2686.16 2723.91 4573.63 4587.19 4588.79 4606.60 4651.60 4654.39 4664.11 4680.88 4703.40 4711.72 4713.52 4734.52 4794.36 4872.25 5405.98 0.256617 0.265967 0.266911 0.222461 -479.421966 -479.412616 -479.411672 -479.456122 1.490860D-04 MUNgauss RevisionA2.1 retrievium 02-Jul-2022 GDB_13 Smiles: CC1=CC2NC3CC=C(C)C2C13 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 33.553655 21.243045 17.105285 23.015954 10 6 7 9 1 |36.858105| |12.723780|36.858105| |7.465984|14.401446|36.858105| |5.059346|8.327254|12.553548|36.858105| |4.638950|6.863775|7.978690|12.875024|53.358707| |5.291674|7.628044|6.681253|8.137004|17.507457|36.858105| |3.872301|4.945985|4.517688|5.691496|10.439133|12.449792|36.858105| |3.449060|4.455703|4.281707|5.796515|8.753887|7.626915|12.612683|36.858105| |3.724701|5.051013|5.038795|7.307205|8.877662|6.844611|7.660174|14.380651|36.858105| |3.044117|3.862999|3.984996|5.297563|6.169600|4.454043|4.890168|7.653267|12.642259|36.858105| |5.064862|8.039901|8.076605|12.266661|10.936017|8.163466|6.576767|7.738917|12.585872|7.400120|36.858105| |7.153849|12.522930|8.345477|8.646738|10.938655|12.248762|7.551798|6.646893|7.453313|4.902918|12.364019|36.858105| |17.571433|8.886916|6.971354|4.565921|5.610939|4.335840|3.278457|2.980473|3.233596|2.737260|4.283051|5.353246|0.500000| |17.520211|8.887792|5.828388|4.365486|5.345739|4.548116|3.583151|3.303297|3.603150|3.022362|4.760764|6.405403|0.300709|0.500000| |17.518734|8.892764|5.892498|4.440344|6.083468|5.382105|3.964357|3.358616|3.455577|2.802998|4.417130|6.439770|0.301064|0.302643|0.500000| |6.468819|8.848065|17.725710|8.253986|8.291875|5.019197|3.660584|3.490383|4.004486|3.377648|5.673984|5.707912|0.195455|0.142019|0.144821|0.500000| |4.058681|5.845694|8.566707|17.614138|12.176122|5.795444|4.650314|5.018966|6.333718|5.255667|8.383968|5.860228|0.106822|0.100134|0.100163|0.200249|0.500000| |3.749359|5.126160|5.831864|9.318677|25.892395|9.302509|7.858421|7.125607|6.769612|4.808379|6.881695|6.179576|0.094230|0.091647|0.101377|0.133676|0.228600|0.500000| |5.485621|6.932864|5.838397|6.070635|12.235766|17.572162|8.808143|5.536197|4.943274|3.558379|5.744776|8.632092|0.125151|0.126785|0.170469|0.130312|0.129444|0.192572|0.500000| |3.338453|4.106941|3.935840|4.909973|9.531436|8.849498|17.492091|8.900473|5.879175|4.202168|5.076353|5.495830|0.081088|0.085084|0.096229|0.092303|0.118150|0.222679|0.210515|0.500000| |3.778416|4.504103|3.913118|4.517008|7.567377|8.792057|17.488227|8.850545|6.033339|4.237372|5.370456|6.660836|0.087807|0.099845|0.110605|0.089984|0.104590|0.151633|0.214981|0.304435|0.500000| |2.897461|3.560638|3.461315|4.462068|6.658207|5.470919|8.569939|17.667007|9.131232|7.039864|5.517657|4.859160|0.070921|0.078128|0.079123|0.081470|0.114066|0.154859|0.121944|0.210796|0.200712|0.500000| |2.654954|3.253991|3.318775|4.266176|5.367794|3.931848|4.603352|7.243567|8.831920|17.574801|5.437211|4.074396|0.066746|0.073284|0.069394|0.079966|0.118683|0.119949|0.089748|0.114508|0.113299|0.221290|0.500000| |3.058113|3.774339|3.779524|4.638350|5.297134|3.966316|4.217220|5.968793|8.858167|17.520129|6.663720|4.671918|0.076294|0.086857|0.077296|0.089810|0.125228|0.109754|0.090531|0.099831|0.106997|0.153784|0.300904|0.500000| |2.923205|3.718216|4.059208|5.503262|6.095262|4.073139|4.217326|5.925020|8.858956|17.513199|6.712000|4.401438|0.074744|0.079567|0.074068|0.097970|0.166779|0.133263|0.091923|0.104833|0.100414|0.151685|0.301043|0.302956|0.500000| |4.962503|7.255967|7.310153|8.658348|7.755268|5.713601|4.877376|5.748821|8.852143|7.175392|17.576707|8.697356|0.119427|0.136979|0.115239|0.152867|0.196822|0.140346|0.124855|0.110049|0.119272|0.125967|0.142805|0.206638|0.187847|0.500000| |6.618787|8.563965|5.865935|5.862353|7.733649|8.560176|6.950325|6.197605|6.524912|4.584279|8.472097|17.581163|0.135231|0.185688|0.174092|0.124056|0.124134|0.133336|0.197386|0.139810|0.198445|0.132067|0.109025|0.127291|0.110205|0.199199|0.500000| 479.412153 -2584.990186 961.616200 -69.243840 -1213.205672 733.527089 -479.678583 2.000556 4061800000000000 418F13CA17FFFFFC 41269A075745D171 40F2F87FFFFFFFFF 3BD79CA100000000 4187D77407FFFFFF