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29.1368 46.0024 38.3498 0.7454 21.0481 6.7662 0.8777 1.6145 4.3872 7.3578 5.0900 31.8634 24.4775 14.0712 2.1126 10.9279 20.6311 5.4578 3.9262 1.6519 3.1582 10.3857 75.9598 4.4722 8.7811 28.9744 28.3964 40.2200 26.9145 34.9343 33.7427 41.8626 39.4226 1.4883 0.9503 79.6395 3.9952 3.6142 3.1977 4.1814 2.1380 1.4334 2.6545 0.7135 2.5800 4.1178 3.2419 9.1306 2.4409 4.5681 3.8951 3.5059 7.8106 5.1977 8.0181 2.6838 5.9549 7.6373 11.5450 0.4348 1.7890 4.5573 14.0219 15.0840 4.8146 7.2872 2.4934 2.1228 7.3060 2.3586 16.7978 7.9180 7.1896 1.9333 25.1851 1.7290 25.4293 8.2014 2.9805 2.9492 44.9941 19.1902 10.5422 12.9364 9.7035 17.1750 70.0285 509.0438 34.3700 111.0736 80.5818 104.2936 75.5503 46.5313 99.6864 80.3065 67.2951 40.1001 19.2532 0.7495 0.7492 0.6979 0.7390 0.7472 0.7415 0.7450 0.3608 0.6391 0.2087 0.1932 0.7453 0.7398 0.7499 0.6664 0.7410 0.7494 0.7491 0.2232 0.7474 0.3540 0.7107 0.7492 0.7126 0.6849 0.1610 0.2214 0.2368 0.2170 0.2610 0.4834 0.5204 0.7350 0.6398 0.5522 0.7498 0.6890 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-0.00559 0.99475 -0.10216 0.00315 0.10218 0.99476 1 0.11045 0.02388 0.02316 2.30146 0.49767 0.48266 90.12 116.11 147.74 227.74 277.49 339.78 352.74 407.78 617.51 620.86 671.94 784.76 814.20 892.63 944.31 993.32 1108.60 1122.96 1139.79 1192.46 1271.59 1279.78 1412.19 1439.20 1447.64 1473.73 1507.11 1548.55 1632.89 1685.67 1740.77 1774.66 1836.59 1862.80 1888.31 1940.16 1950.43 2009.59 2051.46 2052.46 2094.40 2152.54 2207.29 2263.16 2277.79 2346.63 2355.03 2362.38 2413.77 2455.69 2485.78 3481.99 4592.97 4612.85 4631.53 4689.85 4702.00 4722.33 4733.51 4772.63 4982.91 5005.36 5274.00 0.203127 0.213315 0.214259 0.166678 -510.222911 -510.212723 -510.211779 -510.259360 1.595875D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1CCN1N1C=NC(=C1)C#C RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 15.965684 17.899944 43.145285 23.102422 9 6 7 6 3 |36.858105| |12.584999|36.858105| |7.178011|12.348152|36.858105| |5.521807|9.015501|12.378018|36.858105| |7.548257|12.939135|9.150522|12.992381|53.358707| |5.685510|7.730779|5.694224|7.741764|18.857734|53.358707| |4.700813|5.359231|4.247419|5.353730|10.786277|19.201170|36.858105| |3.760126|4.198750|3.443141|4.196584|7.412748|11.823173|14.802768|53.358707| |3.708304|4.377914|3.584315|4.381735|7.371639|11.974598|9.005853|18.855807|36.858105| |4.531260|5.983293|4.700780|6.000608|10.443737|18.919968|8.723156|11.568225|14.056816|36.858105| |2.983124|3.405344|2.910310|3.408427|5.307916|7.268418|5.459223|10.519507|13.291692|7.635404|36.858105| |2.551586|2.854155|2.503114|2.856603|4.295366|5.469902|4.089261|7.274799|7.269425|5.298938|16.042815|36.858105| |17.541793|8.857176|6.309708|4.603593|7.524043|6.036197|3.747075|4.298585|3.188957|3.825185|2.670952|2.336888|0.500000| |17.549518|8.854786|5.360160|4.690687|9.107012|8.005699|5.152208|5.686237|4.046804|4.762843|3.233984|2.745182|0.301337|0.500000| |17.569079|8.863094|6.653163|5.283155|9.419193|6.956202|4.506085|4.822487|3.357518|3.958047|2.717147|2.340135|0.300053|0.300808|0.500000| |8.863419|17.503644|8.759510|7.249141|12.212001|9.817213|4.954309|5.663627|4.657455|6.645838|3.698669|3.105231|0.213009|0.212045|0.173447|0.500000| |5.715436|8.469693|17.624765|8.478759|8.629281|6.290600|3.551675|4.111535|3.232591|4.177450|2.722859|2.387565|0.155768|0.124716|0.143252|0.215918|0.500000| |6.850298|8.671272|17.599061|8.674039|9.833004|6.473664|3.842756|4.235379|3.121949|3.872229|2.571974|2.238047|0.170773|0.139637|0.203839|0.173307|0.299210|0.500000| |4.585453|7.132957|8.671240|17.538156|12.120232|9.758479|4.936691|5.647078|4.642784|6.613477|3.690651|3.100145|0.111310|0.113300|0.117445|0.191554|0.213586|0.172648|0.500000| |4.553686|6.275999|8.401760|17.605830|12.061384|8.515487|4.932351|5.308894|3.899005|4.909495|3.101310|2.635558|0.107478|0.110043|0.129449|0.143700|0.177958|0.211239|0.299087|0.500000| |4.682623|4.967940|4.075642|4.958003|9.693008|12.284344|17.807107|12.306258|6.024659|5.952172|4.240356|3.378591|0.102811|0.141184|0.133212|0.121139|0.093432|0.107613|0.120802|0.134016|0.500000| |4.351231|5.985399|4.909395|6.016005|9.140324|12.053029|5.940946|7.883277|8.613736|17.842893|6.472876|4.951136|0.106350|0.122492|0.103474|0.204527|0.127858|0.108497|0.203641|0.131983|0.126702|0.500000| |2.253484|2.485027|2.217878|2.487000|3.665757|4.478049|3.339929|5.665376|5.180565|4.129334|8.489098|18.028833|0.058172|0.066922|0.057773|0.074868|0.059452|0.055611|0.074770|0.064372|0.079359|0.111088|0.500000| 509.922615 -2517.087295 904.052390 -70.555275 -1173.667565 663.241526 -510.426040 2.000987 402FFFFFFFFFFFFA 41AA91A097FFFFFE 4143C5AD17D05F40 40BE680000000002 C042000000000000 41678CDB80000001