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2.0813 4.3548 1.7137 1.6977 1.6991 2.1783 2.1789 13.9011 6.3197 6.4380 6.3507 6.8226 6.8322 6.8499 6.9276 7.0775 7.1781 7.1655 7.3721 8.5053 8.6086 9.2671 9.3599 1.0112 1.6155 24.3521 7.4511 5.8347 8.7715 2.5351 0.4914 16.7619 34.8383 3.3530 1.4132 2.0026 6.8926 8.3549 2.8796 1.0372 28.2004 2.6405 16.4928 23.7483 47.6918 51.0269 32.7122 21.9059 102.4086 36.8052 7.9996 27.1137 7.2552 6.0190 3.6740 2.7719 1.8603 25.5745 26.0240 5.7851 10.1618 0.4302 3.0072 0.3272 11.2528 11.3856 25.4464 0.7850 2.7075 1.8325 5.6446 10.9067 2.3714 8.1573 0.0174 4.8599 1.8574 4.4611 2.2970 2.9007 45.5865 42.7289 1.1218 82.3465 56.2544 29.6477 21.5762 35.0812 46.7125 29.8590 64.0384 17.4289 14.1594 37.5976 0.5102 0.3995 0.3578 0.5480 0.5300 1.2382 1.8591 3.5766 0.6256 2.1252 0.1565 0.5273 3.7353 0.9498 1.5952 1.3178 4.9434 2.0208 0.2452 3.6287 12.0076 4.0511 4.8502 3.0524 5.8161 10.3209 4.6927 7.0284 2.3483 4.7606 5.3742 2.7954 3.0795 4.8800 3.4469 4.8044 8.4892 2.7749 6.2947 5.0805 2.4428 2.3453 10.2088 2.7620 4.2059 8.2464 1.7007 6.6298 4.6148 2.1082 7.6496 1.2972 3.0881 1.0871 3.3643 2.7094 2.2163 12.2002 17.5097 13.0209 8.9729 5.4067 8.2751 28.7329 73.7622 64.9001 153.0890 40.4245 71.0201 112.8028 115.9729 175.0074 33.1696 73.2474 161.5776 84.4858 103.4159 57.5284 70.6113 0.7500 0.5995 0.7421 0.7176 0.7488 0.6489 0.5082 0.5683 0.6780 0.6754 0.7230 0.7332 0.6117 0.6543 0.4914 0.2881 0.0392 0.4936 0.0888 0.2618 0.6029 0.6553 0.1587 0.1937 0.4094 0.5925 0.6192 0.5656 0.4997 0.6505 0.3155 0.7267 0.7436 0.4544 0.5462 0.7456 0.6031 0.7450 0.7493 0.4554 0.7183 0.6740 0.3913 0.3679 0.6931 0.4284 0.5633 0.5530 0.4307 0.7484 0.7483 0.7425 0.7486 0.3205 0.7074 0.5454 0.7224 0.5798 0.5860 0.1541 0.3717 0.4038 0.1378 0.7489 0.2782 0.3707 0.4196 0.2283 0.7269 0.7078 0.1541 0.1220 0.1233 0.7324 0.7496 0.8571 0.7496 0.8520 0.8356 0.8563 0.7871 0.6739 0.7248 0.8081 0.8062 0.8392 0.8461 0.7591 0.7910 0.6590 0.4473 0.0754 0.6609 0.1631 0.4150 0.7523 0.7918 0.2740 0.3245 0.5810 0.7441 0.7648 0.7225 0.6664 0.7883 0.4796 0.8417 0.8529 0.6249 0.7065 0.8543 0.7524 0.8539 0.8567 0.6258 0.8360 0.8053 0.5625 0.5379 0.8187 0.5998 0.7206 0.7122 0.6021 0.8561 0.8560 0.8522 0.8562 0.4855 0.8286 0.7059 0.8388 0.7340 0.7389 0.2670 0.5419 0.5753 0.2422 0.8565 0.4353 0.5409 0.5912 0.3717 0.8419 0.8289 0.2671 0.2174 0.2195 0.8456 0.8569 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 7 6 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1321.12624 1761.27975 1942.39321 0.99996 -0.00828 0.00282 0.00819 0.99950 0.03047 -0.00307 -0.03044 0.99953 1 0.06556 0.04918 0.04459 1.36606 1.02468 0.92913 88.57 258.75 360.60 375.20 397.53 454.10 477.83 502.15 529.93 568.26 633.69 699.12 758.98 775.39 862.75 922.67 983.80 1079.61 1142.69 1144.71 1203.76 1324.19 1328.91 1359.33 1411.61 1442.15 1484.87 1507.96 1513.23 1559.87 1605.20 1616.32 1624.95 1692.91 1706.78 1741.18 1781.60 1796.88 1848.59 1856.86 1875.52 1945.44 1964.92 2034.60 2073.97 2098.55 2135.04 2156.14 2186.70 2216.24 2224.33 2243.92 2265.74 2298.65 2348.21 2374.44 2377.31 2644.82 2644.94 2724.70 4523.08 4596.53 4599.21 4685.89 4697.60 4705.99 4730.59 4771.40 4785.03 4813.75 4852.00 5333.29 5364.91 5456.06 5482.78 0.257550 0.267249 0.268193 0.223145 -512.544644 -512.534945 -512.534001 -512.579050 1.510951D-04 MUNgauss RevisionA2.1 retrievium 06-Jan-2023 GDB_13 Smiles: CC1(N)C(N)C2C3C=CCC1N23 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 27.168388 22.365838 19.884046 22.946578 9 6 7 8 1 |36.858105| |12.484773|36.858105| |7.932721|12.978308|53.358707| |7.366536|12.145099|10.381575|36.858105| |6.728570|7.459525|7.009303|13.079854|53.358707| |5.115655|7.831620|7.959053|12.538809|10.499445|36.858105| |4.568472|6.070804|6.123709|7.285759|8.450519|12.874471|36.858105| |4.846375|5.555853|5.411013|6.047979|8.518494|7.206537|12.798477|36.858105| |5.537986|5.817570|5.608799|5.318372|7.275262|5.609057|7.805483|14.472562|36.858105| |6.402449|7.179254|6.991408|5.383864|6.445917|5.563299|6.693665|7.769784|12.653022|36.858105| |7.279799|12.147819|10.754981|7.640262|7.484396|7.996693|7.757461|6.749276|7.555147|12.435671|36.858105| |5.066768|7.796728|8.143885|7.742936|7.421532|13.093008|13.135297|7.491287|6.580211|7.668606|12.900684|53.358707| |17.583440|8.854736|9.920699|5.414186|6.646650|4.236504|3.940570|4.176974|5.000129|6.315068|6.667759|6.131756|0.500000| |17.631007|8.756605|7.703441|6.699994|9.927596|4.941907|4.773193|5.618519|6.700511|6.758213|6.524931|6.585932|0.299020|0.500000| |17.505628|8.830917|9.809680|6.701911|8.894078|4.501610|3.879625|4.016065|4.325749|4.700218|5.373934|5.709187|0.302997|0.301901|0.500000| |7.250165|9.297998|25.849526|7.053595|6.944007|5.089426|3.902144|3.519920|3.580962|4.184623|5.752463|6.512124|0.179518|0.145904|0.217055|0.500000| |5.777063|9.286397|25.835108|7.079981|6.352775|6.268611|4.630243|3.843209|3.844996|4.728436|7.459900|8.895730|0.149439|0.126886|0.147746|0.328316|0.500000| |6.036817|8.838378|10.588394|17.473623|12.320156|8.986879|5.466735|4.534376|4.085695|4.240018|5.837941|8.217538|0.131143|0.145826|0.170714|0.227859|0.212106|0.500000| |4.973523|5.594288|5.803501|9.379444|25.881863|7.323412|6.023462|5.829820|4.668367|4.035784|4.588128|6.737431|0.108070|0.148265|0.136570|0.118317|0.112751|0.214848|0.500000| |6.850384|6.607095|6.768921|9.339040|25.885820|5.713857|4.706739|4.829002|4.441192|4.096662|4.658684|5.988920|0.137363|0.200373|0.211884|0.145897|0.121482|0.226817|0.328877|0.500000| |4.096958|5.789640|6.834603|8.556061|8.222627|17.672014|8.657233|5.391617|4.319602|4.304376|5.791424|12.050339|0.097542|0.108877|0.105211|0.127069|0.158346|0.224522|0.175172|0.134295|0.500000| |3.630406|4.579202|5.047781|5.393406|6.566170|8.768640|17.645168|8.843237|5.944653|5.178518|5.667842|12.282353|0.089840|0.104689|0.088565|0.091384|0.108682|0.123981|0.138201|0.106995|0.216424|0.500000| |4.090250|4.431629|4.551789|5.059961|7.886496|5.764535|8.656435|17.706925|9.102202|5.523038|4.917323|7.424710|0.098567|0.133378|0.098829|0.085075|0.090036|0.111009|0.162092|0.127406|0.130640|0.207897|0.500000| |4.912048|4.673463|4.766802|4.303564|6.254944|4.329300|5.553655|9.141144|17.694483|8.535085|5.483366|6.529665|0.127423|0.172174|0.110397|0.087055|0.089976|0.096059|0.113552|0.111503|0.097710|0.128778|0.217437|0.500000| |4.771861|5.377394|5.910956|4.316814|5.180986|4.746065|5.859619|6.348651|8.921280|17.503468|8.908878|9.284771|0.136164|0.135993|0.104326|0.099565|0.116464|0.099434|0.094088|0.092999|0.107911|0.137821|0.133400|0.192920|0.500000| |7.185186|6.695086|6.863342|4.751833|5.908853|4.496766|4.964427|5.795018|8.888093|17.578573|8.837223|7.594046|0.222869|0.210800|0.142157|0.116412|0.122857|0.107932|0.101473|0.109804|0.100525|0.111906|0.126389|0.215073|0.305195|0.500000| |6.052560|8.885898|11.186674|5.803170|5.873832|6.053155|5.711703|4.975617|5.573803|8.985501|17.614418|12.543049|0.172082|0.144166|0.131736|0.159474|0.229541|0.138373|0.103450|0.106904|0.136869|0.129232|0.108063|0.122941|0.226482|0.211270|0.500000| 512.395145 -2760.960552 1026.079965 -72.119791 -1294.605232 781.803036 -512.802196 2.000794 4060000000000000 419A56B7FFFFFFFA 4132BAD27D27D279 40E501BFFFFFFFFF B7B16C2614EA0800 4160972500000000