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12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1.00783 1049.64176 3649.70629 4143.06255 0.99996 -0.00844 0.00049 0.00844 0.99996 0.00317 -0.00052 -0.00317 0.99999 1 0.08252 0.02373 0.02091 1.71939 0.49449 0.43561 60.55 93.80 153.36 234.32 242.72 296.77 306.56 336.89 358.25 395.57 453.24 462.29 561.87 564.23 574.77 639.28 728.13 801.97 920.17 986.55 1082.03 1200.15 1260.09 1312.90 1366.74 1416.18 1444.51 1474.42 1507.42 1518.25 1581.00 1610.95 1629.11 1644.51 1699.18 1708.50 1733.37 1759.47 1780.21 1808.87 1828.09 1835.33 1892.25 1916.94 1963.57 1990.69 2017.32 2048.49 2066.08 2107.61 2152.10 2207.57 2253.10 2260.11 2269.04 2301.63 2335.52 2345.18 2346.72 2359.35 2361.42 2370.43 2373.55 2397.27 2405.21 2710.29 4568.01 4579.59 4591.45 4603.25 4608.12 4668.36 4676.58 4678.81 4694.67 4698.11 4700.13 4715.57 4728.15 4731.42 4742.72 4747.12 4853.64 4892.94 0.287076 0.299542 0.300486 0.248362 -497.663798 -497.651331 -497.650387 -497.702511 1.748248D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1C(CN1N=C)C1CC1(C)C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 44.346119 23.106003 15.618594 25.200401 7 6 7 6 1 |36.858105| |12.577006|36.858105| |7.178384|12.306396|36.858105| |5.535192|9.015883|12.348329|36.858105| |7.557429|13.033403|9.122902|13.025596|53.358707| |5.800904|7.891045|5.703563|7.652541|19.131037|53.358707| |4.231347|5.418787|4.626314|6.616880|11.508129|20.679813|36.858105| |5.200821|7.271440|12.645884|7.267038|7.609236|5.791345|3.681573|36.858105| |4.573221|5.294702|7.252585|4.764087|5.586559|4.490303|2.892773|12.655754|36.858105| |3.852716|4.727737|7.158377|5.291705|5.564080|4.471911|2.996180|12.642955|12.700407|36.858105| |3.502932|4.095761|6.091114|4.944513|5.176171|4.143745|2.834534|7.244585|7.329750|12.548423|36.858105| |3.060605|3.686660|4.871101|4.174591|4.528860|3.872242|2.681632|7.392557|7.381001|12.549342|7.521933|36.858105| |17.534273|8.847768|6.315127|4.609075|7.533424|6.131137|3.494496|5.248552|5.062527|3.948614|3.494185|3.137697|0.500000| |17.556768|8.867092|5.361181|4.701258|9.134997|8.215680|4.334386|4.168903|3.697875|3.211735|2.941557|2.668469|0.300873|0.500000| |17.559918|8.854540|6.651391|5.308189|9.406770|7.063158|3.975450|4.697222|4.258514|3.705955|3.573985|2.910985|0.299810|0.301102|0.500000| |8.863298|17.490475|8.731425|7.204666|12.291232|10.010423|5.229833|7.034389|5.136665|4.520591|3.713792|3.728175|0.212933|0.212334|0.173362|0.500000| |6.957794|8.783588|17.594973|8.775593|9.945021|6.552485|4.018995|8.852381|6.856750|6.669899|6.673088|4.431714|0.172467|0.141397|0.207780|0.174114|0.500000| |4.573933|7.095152|8.638496|17.478013|12.174796|9.611951|6.754785|6.945172|4.492843|5.162830|4.556684|4.420083|0.110915|0.113052|0.117479|0.189087|0.173103|0.500000| |4.574255|6.282491|8.412447|17.577633|11.992114|8.352350|5.934295|5.741692|4.160282|4.827107|5.027116|3.878747|0.107873|0.110432|0.130484|0.143106|0.214498|0.298737|0.500000| |3.795512|4.885533|4.649407|7.236022|10.216354|12.573671|17.627667|3.725995|2.902489|3.122848|3.025483|2.807340|0.088841|0.103672|0.102189|0.127603|0.113736|0.210547|0.199700|0.500000| |3.630720|4.353098|3.716160|4.842165|8.035924|12.971943|17.723695|3.111594|2.529408|2.593772|2.451826|2.377059|0.085559|0.106836|0.094544|0.121499|0.091597|0.140541|0.123996|0.286400|0.500000| |4.719284|6.712612|8.795406|6.594585|7.225144|5.902840|3.794793|17.650981|8.693613|8.724265|5.445999|7.159764|0.132100|0.110813|0.114008|0.210723|0.172744|0.201476|0.141513|0.105110|0.090276|0.500000| |4.034255|4.516083|5.451964|3.948672|4.819302|4.056293|2.635154|8.540505|17.692981|8.546668|5.458610|6.922626|0.127527|0.094233|0.102088|0.129607|0.139975|0.107665|0.096120|0.072636|0.065268|0.213645|0.500000| 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|2.717433|3.134844|3.986207|3.446241|3.874906|3.358234|2.337601|5.507416|6.241557|8.826013|6.825408|17.528962|0.078252|0.066388|0.072858|0.087230|0.105806|0.098904|0.091385|0.067804|0.058294|0.144704|0.171191|0.139266|0.140256|0.166257|0.205831|0.500000| |2.850854|3.482228|4.560893|4.270431|4.498374|3.900296|2.775134|6.220395|5.495715|8.818945|6.809218|17.525150|0.079133|0.070039|0.075902|0.097438|0.114536|0.130431|0.113335|0.082499|0.068275|0.173842|0.140722|0.121905|0.138900|0.199890|0.170447|0.301301|0.500000| |3.055590|3.685418|4.580023|3.934274|4.429796|3.875075|2.667240|7.046982|6.998990|8.793545|5.477372|17.556880|0.088152|0.074918|0.078728|0.108263|0.111832|0.118829|0.098311|0.076152|0.066373|0.220603|0.209272|0.140739|0.122485|0.138923|0.140903|0.301668|0.301540|0.500000| 497.609662 -2618.952164 965.722852 -71.668924 -1227.288573 729.337697 -497.950876 2.000686 402FFFFFFFFFFFFC 4180C26B0FFFFFFC 411751470B216427 40BA580000000000 C010000000000000 41100A4000000000