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0.5020 0.5233 0.8465 0.4872 0.5938 0.8567 0.8537 0.8173 0.1927 0.8263 0.2619 0.4369 0.4904 0.6750 0.5367 0.7259 0.3262 0.8550 0.4486 0.6577 0.5723 0.8558 0.7635 0.8499 0.8304 0.5571 0.8010 0.5750 0.8571 0.5714 0.8523 0.7049 0.8485 0.7821 0.8173 0.8457 0.7437 0.7222 0.4232 0.8263 0.8565 0.5944 0.6585 0.7257 0.5906 0.8562 0.8365 0.7924 0.7833 0.7843 0.7509 0.8476 0.7852 0.3850 0.6799 0.7346 0.2514 0.4103 0.1910 0.5250 0.1380 0.8112 0.8189 0.8026 0.2539 0.7441 0.4226 0.6797 0.2252 0.8543 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 28 6 6 6 7 6 6 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 900.81918 2753.28530 3256.59008 0.99999 -0.00054 0.00433 0.00059 0.99991 -0.01322 -0.00433 0.01322 0.99990 1 0.09615 0.03146 0.02660 2.00344 0.65549 0.55418 104.77 142.68 226.15 315.08 346.14 383.15 418.94 454.73 482.77 515.37 616.57 667.61 698.46 800.40 861.83 900.65 992.61 1135.51 1149.33 1198.85 1234.13 1287.34 1405.32 1444.42 1458.69 1481.20 1525.08 1569.39 1599.99 1655.09 1675.08 1691.16 1693.20 1752.21 1763.02 1781.79 1796.10 1830.32 1839.54 1874.19 1882.90 1965.20 1981.08 2012.00 2083.67 2087.97 2092.98 2144.26 2167.46 2197.03 2226.68 2244.22 2245.72 2259.29 2352.83 2355.57 2359.52 2363.91 2372.06 2401.76 2644.47 2756.80 4504.62 4569.10 4581.12 4588.32 4599.81 4611.64 4618.72 4631.39 4639.81 4702.29 4731.26 4732.65 4769.12 4846.46 5349.86 5464.80 0.269032 0.279299 0.280243 0.233441 -496.561149 -496.550882 -496.549937 -496.596740 1.569780D-04 MUNgauss RevisionA2.1 retrievium 08-Feb-2023 GDB_13 Smiles: CC1C(N)CC2=C1CC1CN1C2 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 38.727135 21.984291 13.791094 22.728748 10 6 7 9 1 |36.858105| |12.418634|36.858105| |7.331962|12.272943|36.858105| |6.643727|7.554899|13.110128|53.358707| |5.703367|7.776352|12.378651|10.431212|36.858105| |5.711004|8.083751|8.026809|7.122855|12.625332|36.858105| |7.535515|12.565492|8.030875|7.100693|8.128899|14.424669|36.858105| |5.727985|7.133720|4.980639|5.115147|5.030414|7.674871|12.697904|36.858105| |4.035184|4.823686|3.984894|4.230536|4.395146|6.717417|7.595509|12.522167|36.858105| |3.420049|4.264679|3.863661|4.072068|4.335667|6.274337|6.177877|7.317161|12.907393|36.858105| |3.635273|4.347299|3.982222|4.237743|4.870024|7.640970|6.617628|7.346489|13.159851|13.218535|53.358707| |4.086253|5.008993|4.981298|5.137246|7.150494|12.688593|7.649354|6.403013|7.576956|7.665531|17.815626|36.858105| |17.578146|8.746311|6.553553|9.642528|4.837218|4.507777|5.483845|4.416130|3.316756|2.921811|4.136853|3.386460|0.500000| |17.536281|8.794283|5.400417|6.589003|4.561841|4.983160|6.839539|6.221533|4.215497|3.421640|4.906003|3.822288|0.301851|0.500000| 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|5.640155|6.414589|8.747997|10.051822|17.503648|8.823415|6.429365|4.394078|3.882831|3.694192|5.863335|6.173536|0.134706|0.124427|0.186509|0.132920|0.175700|0.195297|0.148670|0.302233|0.500000| |6.024282|6.277866|4.392785|4.806275|4.430237|6.170296|8.954682|17.504780|8.913001|5.461486|8.138042|5.385090|0.126756|0.200832|0.156034|0.156606|0.109766|0.085276|0.091755|0.101754|0.114625|0.500000| |5.259535|6.596851|4.589370|4.821522|4.291561|5.809292|8.892976|17.499366|8.879978|6.456131|7.645640|4.900897|0.118730|0.163135|0.125192|0.194899|0.124722|0.085893|0.094998|0.102442|0.103703|0.304470|0.500000| |3.534550|3.954706|3.298272|3.661792|3.571734|4.974012|5.541914|8.687984|17.675802|8.680566|12.248988|5.664354|0.082384|0.105708|0.095775|0.104261|0.088490|0.068576|0.070029|0.089638|0.091034|0.220862|0.199722|0.500000| 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