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|XX|YY|ZZ|XY|XZ|YZ| 10.2662 -2.7452 -7.5210 -1.5375 0.9399 -0.0050

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3.1460 23.9979 73.1229 0.5240 8.3895 18.6806 9.1643 8.8422 20.4928 31.1003 30.7863 14.8363 1.6877 12.8915 30.5081 2.0666 4.2600 3.4802 19.8911 4.9115 3.3162 2.7908 0.0287 29.7193 1.7115 45.9195 46.6758 31.3158 25.6311 30.0765 20.2085 16.2677 43.1769 6.1228 17.6803 0.8690 102.0509 0.3317 1.6625 1.6180 0.1861 0.2128 1.0314 0.9940 2.2158 3.0281 6.2743 4.8433 3.9095 5.5863 3.6749 1.2511 6.9054 3.8757 2.6110 1.9950 4.1420 4.6950 7.2446 5.0460 8.7740 4.5194 3.0778 2.5482 1.5179 0.8599 0.5114 16.7968 4.5815 6.0031 3.7750 4.5468 8.7558 6.2651 4.1958 4.0274 0.8028 5.4966 3.0125 7.2932 6.1260 3.6550 16.2333 13.4810 15.9036 22.2692 12.2593 26.9157 13.1095 162.8219 131.1217 105.2335 71.8817 63.8107 51.0012 110.6736 85.0042 140.8991 134.8051 105.9413 0.7461 0.7427 0.7493 0.7438 0.7486 0.4536 0.6985 0.6407 0.6803 0.5696 0.7482 0.3325 0.0922 0.1201 0.4500 0.1450 0.3103 0.4666 0.5953 0.1880 0.6625 0.6138 0.3490 0.2386 0.1416 0.6834 0.4495 0.5547 0.6403 0.6830 0.5560 0.4682 0.6158 0.4936 0.7073 0.4214 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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 6 6 6 6 7 6 6 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

983.64422 2041.52039 2566.04802 0.99927 0.03816 0.00189 -0.03814 0.99923 -0.00919 -0.00224 0.00911 0.99996 1 0.08805 0.04243 0.03375 1.83475 0.88402 0.70332 125.91 180.82 243.65 300.07 336.35 404.15 428.50 496.49 573.29 687.82 695.98 806.44 880.71 936.72 1000.55 1037.16 1047.47 1161.77 1200.65 1235.67 1332.69 1350.39 1384.12 1418.78 1523.78 1543.05 1556.98 1591.56 1667.20 1679.39 1713.80 1758.34 1816.71 1832.63 1852.62 1907.10 1974.12 1993.38 2053.01 2092.64 2185.22 2242.81 2256.07 2278.25 2318.17 2341.27 2352.35 2356.03 2366.12 2499.48 2587.29 2685.06 4612.85 4617.42 4688.10 4706.07 4743.35 4745.36 4769.61 4875.35 4914.29 5334.98 5652.68 0.205765 0.215199 0.216143 0.171162 -510.253965 -510.244531 -510.243587 -510.288568 1.508670D-04 MUNgauss RevisionA2.1 retrievium 15-Nov-2022 GDB_13 Smiles: CC1=C2C3NC(C)(C=C3)C2=NN1 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 33.074785 21.976419 13.882591

21.609340 10 6 7 7 3

|36.858105| |12.728318|36.858105| |7.280069|14.100489|36.858105| |5.114589|6.855151|12.533194|36.858105| |4.033009|5.374990|8.449154|12.840487|53.358707| |3.857090|5.401604|8.104770|8.594812|17.416720|36.858105| |3.056557|3.995160|5.103000|5.211763|10.228505|12.602961|36.858105| |3.643702|4.793229|6.796795|8.282374|11.099221|12.295876|7.256541|36.858105| |4.142933|5.273148|7.786292|12.328424|11.096342|8.236876|5.184132|14.432154|36.858105| |5.182730|8.707433|13.524316|8.238473|11.580543|12.513956|7.297989|7.841888|6.843046|36.858105| |5.171020|8.372442|8.443027|5.430286|7.482245|7.222980|5.783131|5.454104|4.846874|14.819780|53.358707| |7.619750|13.943103|8.841435|5.199344|6.414064|5.311068|4.222018|4.497239|4.447138|9.225937|19.159181|53.358707| |17.545165|8.883729|5.773719|4.308408|4.703558|3.443222|2.788330|3.389275|3.802932|4.504171|6.358133|9.141871|0.500000| |17.545068|8.884247|5.754214|4.270598|4.927071|3.433707|2.836268|3.143857|3.459810|4.505292|6.381290|9.189471|0.301326|0.500000| |17.601965|8.954924|6.806900|5.465144|5.576546|3.715134|2.923174|3.608894|4.313381|4.649722|5.891921|7.668348|0.301458|0.301710|0.500000| |5.002168|5.871329|8.486571|17.647664|11.998513|5.896331|4.147796|5.856760|8.456372|5.784175|5.870642|5.954268|0.115757|0.117900|0.161421|0.500000| |3.402740|4.246504|6.019574|9.320324|25.785426|9.322491|6.874726|7.587761|7.588696|6.049749|5.907254|5.160657|0.083057|0.085742|0.097869|0.214146|0.500000| |3.025488|3.915506|4.808814|4.710402|9.338379|8.894870|17.590607|5.386123|4.310128|6.671445|7.745811|5.729359|0.075687|0.080023|0.079813|0.108227|0.169552|0.500000| |2.896297|3.747892|4.526219|4.370773|7.496888|8.874727|17.563988|6.505713|4.597609|6.540419|7.939309|5.651879|0.075152|0.074705|0.075752|0.098439|0.141035|0.300918|0.500000| |2.701003|3.383738|4.261659|4.710997|9.144303|8.852124|17.541436|6.642078|4.885324|5.403265|5.973568|4.701523|0.068952|0.069807|0.073323|0.108533|0.198209|0.300336|0.300930|0.500000| |3.150878|3.976257|5.089648|5.675939|7.763714|8.163922|6.452809|17.739045|8.843198|5.971932|6.428087|5.316822|0.083905|0.076587|0.085932|0.123719|0.155950|0.132565|0.180965|0.172850|0.500000| |3.874526|4.557854|5.944033|8.156406|7.762760|5.655672|4.066556|8.844312|17.742551|5.113453|5.432701|5.227043|0.102253|0.089519|0.114926|0.196183|0.156012|0.096625|0.104281|0.109543|0.200314|0.500000| |6.812325|8.985586|6.104120|4.106999|5.186858|4.223853|3.594404|3.683483|3.630457|6.354060|12.787675|26.130015|0.180667|0.185304|0.138426|0.100301|0.088359|0.101228|0.100408|0.083442|0.092201|0.090056|0.500000| 510.028123 -2612.956244 952.591369 -70.618950 -1220.955702 710.495971 -510.459731 2.000846 4067FFFFFFFFFFF6 41AA2EA3DFFFFFFB 41437C02E23B88EA 40CA398000000001 4031000000000000 419080C43FFFFFFF