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165.12660 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 63.5152 82.6371 105.3723 144.1083 189.2015 209.9120 259.7972 290.4800 307.5779 316.6359 406.8004 445.4353 486.1096 515.8122 554.1368 602.0919 721.0793 779.7037 801.4335 844.8797 930.6894 963.0310 983.1595 994.6753 1021.4793 1032.4623 1061.0707 1085.3921 1088.5703 1092.9918 1100.3215 1141.2852 1156.5338 1204.4216 1228.1722 1253.4262 1254.2982 1313.9649 1320.8074 1338.9473 1346.5097 1384.1547 1400.0788 1410.2905 1427.9250 1444.9840 1466.1926 1481.3614 1483.9672 1545.9702 1560.4429 1594.9404 1637.8395 1639.0141 1649.8876 1652.3590 1678.0216 1685.2674 1873.9278 1892.0667 3191.6498 3211.6161 3213.3349 3220.5690 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1.6863 1.7281 1.7066 1.7660 1.8360 1.8861 8.8124 15.3863 6.4223 6.3071 6.4729 6.5274 6.7550 6.7954 6.9279 6.9774 7.0288 7.0416 7.1407 7.0530 7.0667 7.5340 7.6840 1.0970 0.7610 0.1751 0.8915 0.5135 0.1055 3.4542 1.2009 0.4706 0.3631 1.2893 1.3907 4.3455 1.2241 30.3355 24.5883 1.3987 5.1895 4.5384 2.9771 20.7269 2.6308 1.2928 2.3464 20.8363 2.2071 31.0513 39.1827 41.6194 8.1093 2.3563 2.3678 14.6823 17.8037 13.1609 7.7266 30.5392 0.5515 23.3648 51.4028 17.3566 30.4131 17.6563 5.1043 8.8302 12.5920 0.5997 7.8151 5.3931 7.8798 8.4252 8.2569 4.6822 1.3287 1.5569 3.0115 3.2861 2.3510 2.9002 242.7186 6.9482 37.2811 59.1166 63.2751 31.3418 55.6422 51.0947 33.0938 22.5096 52.4181 23.1986 30.6609 11.6565 13.2017 16.9971 3.6840 4.3656 0.8358 2.1853 0.7981 0.6791 0.9348 2.2345 1.0105 2.0226 1.3679 1.6601 7.1910 2.8960 2.4235 4.3655 9.2596 4.1000 5.4426 0.7085 2.4532 4.3522 6.2020 13.2619 15.8656 3.5519 7.3115 1.9057 4.4726 4.0526 6.3093 9.2317 3.8105 3.1982 0.8181 1.9132 4.8297 7.0771 9.5804 3.0706 7.9487 6.4106 1.5793 6.6655 3.5482 3.8908 17.4177 2.3524 3.7149 1.7835 3.1417 25.4218 19.4444 3.9824 9.2682 22.5802 4.6280 6.0479 44.6274 32.8008 14.0703 57.0706 111.3618 126.3093 72.8751 121.8210 119.6458 59.8053 52.6133 53.8752 64.5270 40.4278 121.9100 79.3464 59.8431 0.7426 0.7315 0.7131 0.7407 0.7235 0.6755 0.2914 0.6837 0.3340 0.6931 0.6068 0.6877 0.2629 0.5654 0.4535 0.3552 0.0713 0.7297 0.2852 0.7434 0.5804 0.6590 0.7259 0.7500 0.0940 0.5159 0.4317 0.7318 0.7462 0.6168 0.6084 0.5627 0.6343 0.5751 0.7020 0.7058 0.7178 0.5501 0.6961 0.6485 0.7495 0.5454 0.5989 0.5819 0.3558 0.3069 0.4137 0.1512 0.6392 0.3989 0.5234 0.4599 0.7301 0.5522 0.6457 0.6122 0.7110 0.7337 0.1876 0.2560 0.7277 0.0676 0.0953 0.1884 0.5497 0.1148 0.3928 0.7322 0.6899 0.5849 0.7053 0.5956 0.1180 0.2954 0.7374 0.8523 0.8449 0.8326 0.8510 0.8395 0.8063 0.4513 0.8121 0.5008 0.8187 0.7553 0.8150 0.4163 0.7223 0.6240 0.5242 0.1332 0.8437 0.4438 0.8528 0.7345 0.7944 0.8412 0.8571 0.1719 0.6806 0.6031 0.8451 0.8547 0.7630 0.7565 0.7202 0.7762 0.7303 0.8249 0.8276 0.8357 0.7097 0.8208 0.7868 0.8568 0.7059 0.7491 0.7357 0.5249 0.4696 0.5853 0.2627 0.7799 0.5704 0.6872 0.6301 0.8440 0.7115 0.7847 0.7595 0.8311 0.8464 0.3160 0.4076 0.8424 0.1266 0.1740 0.3171 0.7094 0.2059 0.5640 0.8454 0.8165 0.7381 0.8272 0.7466 0.2111 0.4561 0.8489 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 7 6 6 7 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 14.00307 12.00000 12.00000 14.00307 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 1127.03350 2681.40966 2973.09348 0.99975 0.00873 0.02058 -0.00878 0.99996 0.00229 -0.02056 -0.00247 0.99979 1 0.07685 0.03230 0.02913 1.60132 0.67306 0.60702 91.38 118.90 151.61 207.34 272.22 302.02 373.79 417.94 442.54 455.57 585.30 640.88 699.40 742.14 797.28 866.28 1037.47 1121.82 1153.08 1215.59 1339.05 1385.59 1414.55 1431.12 1469.68 1485.48 1526.64 1561.64 1566.21 1572.57 1583.12 1642.05 1663.99 1732.89 1767.07 1803.40 1804.66 1890.50 1900.35 1926.45 1937.33 1991.49 2014.40 2029.09 2054.47 2079.01 2109.52 2131.35 2135.10 2224.31 2245.13 2294.76 2356.49 2358.18 2373.82 2377.38 2414.30 2424.72 2696.16 2722.26 4592.07 4620.80 4623.27 4633.68 4684.58 4697.14 4707.30 4714.23 4731.42 4750.18 4764.82 4773.19 4813.97 4908.41 4919.39 0.253445 0.264352 0.265296 0.216563 -512.528127 -512.517220 -512.516276 -512.565009 1.634513D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1(CCN1N1CCN=C1)C=C RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 21.879846 17.849551 36.386811 24.221731 9 6 7 6 3 |36.858105| |12.533114|36.858105| |7.259073|12.234827|36.858105| |5.581757|8.899179|12.375738|36.858105| |7.650359|12.918019|9.199240|13.042552|53.358707| |5.742891|7.621616|5.626922|7.562404|18.843940|53.358707| |4.229681|5.551374|4.573900|6.085553|10.335420|17.728693|36.858105| |3.449974|4.046242|3.451310|4.346743|7.151613|11.224716|12.352473|36.858105| |3.613623|4.037235|3.470582|4.385936|7.504271|11.487856|7.954123|13.016349|53.358707| |4.631691|5.246744|4.329207|5.613305|11.012566|18.703096|8.394879|8.749908|20.699678|36.858105| |7.489080|12.589620|7.543689|6.359230|10.370882|8.696229|5.716999|4.030552|5.019293|4.407263|36.858105| |6.458569|7.504103|5.156822|4.433178|7.164681|6.702250|4.593267|3.546131|4.406134|3.716036|14.445693|36.858105| |17.553962|8.791583|6.352512|4.619940|7.566456|6.022093|3.544752|2.941253|4.101411|3.675670|6.777769|6.533637|0.500000| |17.559454|8.828870|5.385194|4.708551|9.169087|8.087166|4.358337|3.678945|5.271048|4.925400|6.746736|6.522654|0.300497|0.500000| |17.586908|8.901078|6.838905|5.481870|9.744061|7.207236|3.852006|3.262109|4.861795|4.641638|5.497453|4.741440|0.300501|0.301686|0.500000| |5.704149|8.439511|17.615725|8.484178|8.687284|6.199386|4.048571|3.088808|4.097625|3.583629|7.188092|5.112865|0.154265|0.124214|0.144588|0.500000| |7.045197|8.627674|17.607063|8.668334|9.803631|6.449137|3.807953|3.054513|4.334905|3.960817|5.566456|4.270235|0.176814|0.142070|0.213142|0.299424|0.500000| |4.555568|6.978527|8.664763|17.528146|12.033463|9.248399|6.636124|4.506142|5.743644|5.016622|6.236152|4.374928|0.109832|0.111774|0.119560|0.214384|0.173088|0.500000| |4.652400|6.244288|8.425334|17.575174|12.063001|8.437260|5.109319|4.017718|5.807521|5.357757|4.688859|3.559990|0.109194|0.111650|0.136181|0.177891|0.212352|0.299991|0.500000| |4.206794|5.503818|4.373689|5.261167|8.702924|12.256264|17.635085|8.637366|7.933749|6.072811|6.576875|5.480228|0.100744|0.122171|0.102170|0.112003|0.099946|0.162770|0.119800|0.500000| |3.808334|5.116161|4.703692|6.774344|9.475783|12.267610|17.519007|8.715241|8.727487|6.671075|5.201509|4.085856|0.090729|0.104245|0.098515|0.118263|0.107627|0.233446|0.160618|0.300249|0.500000| |3.300866|3.722918|3.101243|3.678083|6.104594|8.985313|8.731847|17.546840|12.425496|6.783006|3.850645|3.570599|0.079336|0.100823|0.085391|0.078252|0.076896|0.105008|0.093614|0.221507|0.175079|0.500000| |2.935578|3.430068|3.081154|3.882772|5.880851|8.093262|8.650608|17.595129|12.315331|6.334667|3.450714|3.061193|0.071147|0.085126|0.078057|0.078280|0.076423|0.115407|0.102751|0.186800|0.221134|0.302433|0.500000| |4.809879|5.042783|4.284196|5.300860|10.093571|12.267846|5.822924|5.904650|12.571546|17.730841|3.996097|3.418084|0.104922|0.140425|0.143664|0.096824|0.114740|0.124658|0.148458|0.128949|0.140569|0.139346|0.132219|0.500000| |5.436778|8.676531|7.056505|6.656966|9.338103|8.212194|6.163357|4.146843|4.945788|4.194180|17.650099|9.250105|0.139218|0.138027|0.122632|0.204497|0.141256|0.208617|0.134482|0.203383|0.167785|0.107728|0.101442|0.103158|0.500000| |4.733187|5.432885|4.218288|3.785150|5.792205|5.667561|4.193696|3.319657|4.010515|3.253350|9.129257|17.710363|0.134716|0.134005|0.103920|0.121061|0.098700|0.108271|0.086581|0.143772|0.105664|0.094443|0.081458|0.082399|0.222445|0.500000| |7.179781|6.719456|4.618201|3.919798|6.498320|6.095584|3.987869|3.256587|4.196444|3.555304|9.046876|17.730716|0.215884|0.218381|0.142082|0.123402|0.112802|0.103530|0.090455|0.126214|0.097683|0.092417|0.077898|0.093550|0.174018|0.290004|0.500000| 512.356202 -2676.446268 983.251489 -72.040398 -1252.878975 740.097403 -512.781572 2.000830 402FFFFFFFFFFFFE 4195886B38000002 412E9FE271C71C75 40D0360000000000 C042000000000000 41678CDB80000002