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3.2082 0.0101 3.7590 0.6418 1.1571 4.5455 7.3836 7.0868 3.8365 4.0580 0.6914 7.6868 1.8190 12.2312 13.6689 33.3417 11.3709 3.1334 74.7412 96.2196 26.1092 68.9246 16.7015 1.2947 3.1708 6.0717 19.9872 33.5154 3.4931 4.0275 2.9529 9.9015 0.0488 7.2431 0.5648 8.5665 2.8963 12.6334 14.7211 2.3417 3.8931 9.1617 1.6895 8.9370 18.7608 9.5855 2.6518 0.2985 11.4076 4.0541 6.4032 1.8685 0.6597 1.1430 14.2500 14.4299 19.6280 79.4978 36.0277 27.3065 49.4473 6.8466 41.1464 13.3647 19.4607 19.8821 1.8046 6.4369 1.4201 0.7209 1.5543 2.0105 0.3027 2.1699 1.6023 0.9968 4.3046 3.1899 2.4780 4.1656 4.2685 5.3946 3.5114 7.3338 1.8060 8.0031 4.6270 5.7967 6.8929 5.5787 6.0543 12.1671 12.4269 2.5403 7.2454 4.4102 2.3819 2.5937 1.5626 2.7597 1.9447 6.1620 3.5225 2.0559 17.0000 6.6156 4.1335 4.1998 5.6531 23.3787 12.6094 2.9647 3.7430 6.6573 2.6446 3.9025 3.4444 5.5118 14.1252 10.6356 10.0710 5.6226 75.1027 35.9594 30.5463 199.6502 27.9098 92.7678 53.2099 126.5129 66.4113 71.7893 77.6509 141.0463 58.8746 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 7 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 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 1044.65960 2202.88937 2881.18709 0.99910 -0.04253 -0.00040 0.04253 0.99906 -0.00861 0.00077 0.00859 0.99996 1 0.08291 0.03932 0.03006 1.72759 0.81926 0.62639 90.82 182.83 317.91 356.11 397.75 441.64 471.50 512.09 563.33 638.05 678.32 754.68 869.65 889.70 959.20 1033.55 1129.26 1204.22 1253.56 1293.30 1351.56 1417.98 1435.26 1500.71 1530.25 1544.73 1573.84 1612.38 1623.41 1642.73 1670.25 1676.45 1706.25 1738.88 1777.94 1813.49 1866.86 1872.56 1931.91 1992.57 2042.39 2064.30 2100.32 2110.43 2137.59 2182.00 2204.30 2244.49 2271.99 2302.99 2358.70 2370.16 2390.99 2407.60 2703.28 2790.99 4550.53 4557.85 4573.23 4629.73 4723.72 4729.16 4758.23 4768.49 4808.93 4852.36 4884.26 5431.96 5476.78 0.232357 0.241653 0.242597 0.197731 -511.393616 -511.384320 -511.383376 -511.428242 1.504813D-04 MUNgauss RevisionA2.1 retrievium 09-Sep-2022 GDB_13 Smiles: CC1C2=NNCC2C=CC11CN1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 23.659402 34.318294 13.165446 22.028673 11 6 7 8 3 |36.858105| |12.470205|36.858105| |7.564995|12.685888|36.858105| |6.677570|7.748314|15.194647|53.358707| |4.493305|5.253972|8.824529|18.521711|53.358707| |3.997301|5.106636|8.254305|11.237457|17.710273|36.858105| |4.842748|7.295294|12.617573|11.191057|11.223471|12.420094|36.858105| |4.320110|6.493136|7.657265|7.374254|7.087556|7.323970|12.676631|36.858105| |4.849479|7.464358|6.856884|6.642354|5.847032|5.249048|7.696001|14.415447|36.858105| |7.307782|12.379283|7.791250|7.438111|5.833127|4.628664|6.392406|7.620141|12.719590|36.858105| |6.306595|7.229782|5.396273|6.056557|4.886681|3.754609|4.515404|5.191743|7.480790|12.870899|36.858105| |6.008216|7.355202|4.990244|5.381765|4.417425|3.424861|4.356713|5.154671|7.744691|13.110910|13.150957|53.358707| |17.594655|8.867888|6.849381|9.064918|6.180606|3.842881|4.527512|3.839223|4.056547|5.417247|4.655716|6.265806|0.500000| |17.546588|8.751118|5.498048|6.600994|4.886554|3.321204|3.993628|3.801508|4.434647|6.683912|6.346307|9.008388|0.302343|0.500000| |17.606601|8.770007|6.897394|9.408429|6.290627|4.011025|4.518671|4.045568|4.492401|6.466502|6.420771|7.251576|0.303306|0.300228|0.500000| |8.911249|17.464931|9.102206|8.296828|6.246914|4.558188|6.711240|6.086412|6.708267|9.033850|5.639887|9.074207|0.218118|0.210117|0.173532|0.500000| |4.018721|4.395738|6.466600|13.231828|25.964576|9.152050|5.963571|4.319121|3.719148|3.753543|3.326658|4.003483|0.112430|0.091016|0.120064|0.106140|0.500000| |3.319151|4.091063|5.872244|8.054423|12.305730|17.609885|8.631527|6.012016|4.357027|3.775730|3.135600|4.006800|0.090638|0.078886|0.091491|0.106926|0.202627|0.500000| 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|7.200036|6.739605|5.099029|6.130777|4.814858|3.508945|4.034587|4.273445|5.485319|8.626607|17.720626|11.901005|0.142606|0.206180|0.227470|0.143598|0.093001|0.081587|0.102030|0.095483|0.098081|0.137209|0.292943|0.500000| |6.778758|7.233386|4.686904|5.201003|4.200935|3.139698|3.930838|4.326799|5.813770|9.282788|9.319543|25.901174|0.143065|0.238117|0.157650|0.191596|0.077965|0.075667|0.086248|0.099861|0.099974|0.150863|0.181705|0.226438|0.500000| 511.188752 -2640.607197 965.743954 -71.343604 -1235.018094 723.392120 -511.625975 2.000855 4071BFFFFFFFFFFA 41A28B2D5BFFFFFE 413AF8FC28BA2E89 40FBD8BFFFFFFFFE C00FFFFFFFFFFFFE 41B83B2F10FFFFFE