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0.8479 0.8529 0.7127 0.7387 0.6547 0.8443 0.1774 0.1272 0.3460 0.2992 0.3369 0.3961 0.3812 0.6516 0.7687 0.8207 0.8047 0.8473 0.8360 0.6024 0.8096 0.8419 0.8312 0.8165 0.1764 0.8234 0.8380 0.6893 0.6106 0.6623 0.8432 0.8545 0.8201 0.8047 0.8275 0.8477 0.6985 0.7656 0.8570 0.8317 0.7919 0.7824 0.7062 0.7904 0.8408 0.6490 0.8319 0.8142 0.8366 0.8514 0.7890 0.8471 0.8570 0.8440 0.8349 0.5268 0.6475 0.1770 0.0694 0.3504 0.8312 0.5803 0.8085 0.5636 0.3380 0.5897 0.8360 0.8076 0.2959 0.6503 0.5031 0.4402 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 7 6 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 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 1484.42479 1651.49329 2178.48512 0.99117 -0.13089 0.02117 0.13077 0.99139 0.00688 -0.02189 -0.00405 0.99975 1 0.05835 0.05245 0.03976 1.21578 1.09279 0.82844 160.58 199.71 331.37 350.12 361.26 383.87 424.30 462.67 536.44 670.15 705.64 752.31 788.91 840.41 881.85 908.08 1056.23 1091.78 1183.75 1314.53 1317.80 1333.17 1366.19 1386.08 1403.79 1427.03 1487.86 1517.04 1547.33 1599.21 1601.06 1627.91 1648.90 1688.40 1689.97 1733.05 1771.06 1790.53 1814.49 1836.13 1893.33 1927.43 1956.91 1968.20 2001.10 2035.63 2056.26 2086.91 2095.77 2146.95 2194.29 2239.31 2254.46 2261.01 2289.85 2358.97 2361.27 2367.72 2374.87 2383.39 2429.10 2754.05 4551.30 4603.03 4615.16 4665.79 4677.11 4679.78 4687.66 4703.96 4718.83 4727.75 4752.46 4754.21 4765.25 4785.84 5322.51 5519.06 0.269112 0.278760 0.279704 0.234800 -496.581158 -496.571510 -496.570566 -496.615470 1.506088D-04 MUNgauss RevisionA2.1 retrievium 06-Jan-2023 GDB_13 Smiles: CC1NC(=N)C2C3CC(C3)C12C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 25.535872 26.948876 18.929013 23.529161 9 6 7 8 1 |36.858105| |12.492434|36.858105| |7.692034|13.081286|53.358707| |5.230783|8.017396|18.854828|36.858105| |3.965805|5.314129|10.897095|15.130672|53.358707| |5.076353|7.712166|11.125469|12.618805|10.636127|36.858105| |4.402876|5.517794|7.850766|7.431473|8.005269|12.346955|36.858105| |5.565021|6.158847|8.358535|6.367020|6.684789|7.890234|12.335502|36.858105| |6.288102|7.187024|7.785910|5.647358|5.771338|8.125399|9.323558|12.288899|36.858105| |4.214721|4.964339|6.124294|5.074912|5.620585|7.984215|12.345595|9.076904|12.260053|36.858105| |7.256681|12.224557|10.902282|7.759817|7.076503|12.192373|7.998777|7.788516|12.286853|7.907348|36.858105| |5.474264|7.580407|7.235324|5.260302|5.487613|7.273858|5.390817|4.968149|7.430492|6.217606|12.438715|36.858105| |17.533824|8.831205|9.440500|4.664825|5.071346|4.217674|3.660985|4.423245|4.660260|3.432330|5.370269|4.398722|0.500000| |17.544983|8.824152|7.603480|4.268734|4.565657|4.439358|3.940707|4.811300|5.994108|4.067469|6.588467|5.732230|0.302326|0.500000| 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|4.532933|4.639204|6.279555|4.757062|5.439406|5.607506|8.690446|17.581418|8.674517|7.839278|5.563480|4.057301|0.104233|0.113925|0.153553|0.102788|0.106660|0.098823|0.123659|0.198782|0.500000| |6.373352|6.762591|10.267388|7.026408|7.293169|7.024808|8.383377|17.642814|8.330906|6.110847|6.929771|4.472065|0.143849|0.140786|0.227318|0.135816|0.162617|0.134200|0.140121|0.183234|0.299266|0.500000| |6.379989|6.187660|6.446043|4.413060|4.726161|5.645995|6.168104|8.239866|17.592743|8.244341|8.439139|6.582937|0.130284|0.188072|0.194782|0.138217|0.107982|0.086703|0.128582|0.128918|0.199788|0.181416|0.500000| |3.750908|4.504447|5.475194|4.584680|5.219489|7.176385|8.396117|6.110780|8.319467|17.590965|7.115259|6.833360|0.086694|0.103326|0.104881|0.111733|0.092474|0.089720|0.201128|0.182773|0.150654|0.129907|0.181530|0.500000| 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