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22.5315 163.6644 0.7436 0.7449 0.7480 0.7001 0.7363 0.7472 0.7048 0.4323 0.4375 0.3548 0.5587 0.5728 0.5232 0.5676 0.3611 0.7451 0.6851 0.7433 0.4238 0.3963 0.3470 0.1962 0.6105 0.5252 0.1266 0.6516 0.2882 0.6937 0.7347 0.7444 0.6134 0.5596 0.5662 0.4832 0.3463 0.4998 0.6511 0.3651 0.6494 0.6786 0.7499 0.7176 0.3241 0.7067 0.7282 0.5780 0.7053 0.6866 0.5108 0.6136 0.7319 0.7184 0.1706 0.2697 0.1772 0.2663 0.0417 0.0462 0.3305 0.7446 0.6885 0.6374 0.2662 0.2036 0.5914 0.4201 0.1828 0.3670 0.2667 0.8529 0.8538 0.8558 0.8236 0.8481 0.8553 0.8268 0.6037 0.6087 0.5237 0.7169 0.7284 0.6870 0.7241 0.5306 0.8539 0.8131 0.8527 0.5953 0.5677 0.5153 0.3280 0.7581 0.6887 0.2247 0.7891 0.4474 0.8192 0.8471 0.8535 0.7603 0.7176 0.7230 0.6516 0.5145 0.6665 0.7887 0.5349 0.7875 0.8085 0.8571 0.8356 0.4895 0.8282 0.8427 0.7326 0.8272 0.8142 0.6762 0.7605 0.8452 0.8361 0.2915 0.4248 0.3010 0.4206 0.0801 0.0882 0.4968 0.8536 0.8156 0.7786 0.4204 0.3383 0.7432 0.5916 0.3090 0.5370 0.4211 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 6 6 6 6 7 6 7 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 765.71384 3559.15294 4126.61480 0.99998 -0.00210 0.00586 0.00204 0.99994 0.01038 -0.00588 -0.01037 0.99993 1 0.11312 0.02434 0.02099 2.35694 0.50707 0.43734 48.58 107.55 117.48 159.77 226.81 280.34 366.72 397.78 443.57 477.50 520.22 669.83 722.38 806.41 856.32 885.73 930.03 1039.26 1079.50 1170.85 1208.33 1248.13 1339.11 1376.98 1418.27 1471.77 1499.51 1521.50 1532.87 1572.80 1579.27 1638.85 1653.92 1729.44 1752.03 1777.17 1804.42 1901.94 1953.53 1987.79 2041.19 2063.26 2083.39 2099.83 2125.87 2222.83 2240.39 2284.08 2299.42 2342.84 2358.44 2364.45 2655.27 2695.92 2706.21 2814.98 4615.28 4622.66 4625.27 4681.85 4702.77 4753.27 4790.14 4809.10 4912.74 4919.20 4993.82 5452.45 5455.30 0.228021 0.239259 0.240203 0.189878 -511.444799 -511.433561 -511.432616 -511.482942 1.687942D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1C=CN(C(=N)CC=C)C1=N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 20.914082 11.114727 44.970256 21.865244 5 6 7 4 1 |36.858105| |12.440733|36.858105| |7.452776|12.659776|36.858105| |5.509283|8.241520|14.479364|36.858105| |5.436130|8.029899|8.388083|13.469103|53.358707| |3.998395|5.115099|5.298950|7.638976|18.710235|36.858105| |3.632580|4.410315|4.183181|5.267515|11.316780|15.143215|53.358707| |3.272975|3.991321|4.553938|6.617329|10.533889|12.479182|10.501895|36.858105| |2.682596|3.103793|3.364937|4.361268|6.865137|7.512590|9.025460|12.664602|36.858105| |2.313892|2.664998|2.874367|3.578068|5.412595|5.375061|6.939666|7.617984|14.453071|36.858105| |7.507255|12.481301|8.059868|8.295506|18.215776|7.608279|9.079805|4.973727|3.791901|3.158177|36.858105| |6.256421|7.799147|5.339544|5.417060|10.724703|6.266639|9.100580|4.200389|3.471863|2.951775|15.291047|53.358707| |17.543876|8.798045|6.665115|4.761988|5.973556|3.362109|4.153878|2.883354|2.394470|2.101102|5.477546|6.400791|0.500000| |17.598425|8.835041|5.482189|4.469386|6.478334|3.703952|4.822657|2.989043|2.521514|2.195590|6.874344|9.225254|0.300213|0.500000| |17.556953|8.780573|6.820762|5.525489|7.424772|4.120142|5.038972|3.427786|2.818712|2.389985|6.792613|7.738677|0.300923|0.300908|0.500000| |8.896079|17.532476|8.873171|6.307660|8.442862|4.370046|5.349286|3.497137|2.796310|2.470797|8.956918|9.401987|0.213555|0.214153|0.173485|0.500000| |6.328811|8.306358|17.774367|8.976016|7.857567|4.168814|4.638571|3.844551|2.954800|2.584576|5.592014|5.664616|0.181030|0.131758|0.162514|0.195801|0.500000| |4.296480|5.677491|8.899967|17.833121|12.021189|6.882211|6.465037|7.482531|4.748298|3.910092|5.770087|5.786233|0.108219|0.100032|0.122689|0.131921|0.204874|0.500000| |3.066373|3.597987|3.517742|4.365459|8.234245|10.173863|25.907792|7.580087|8.080634|6.240226|4.947724|6.798972|0.073394|0.083320|0.087477|0.090855|0.082429|0.115768|0.500000| |3.096219|3.865468|4.566994|6.587283|9.314686|8.904884|8.351498|17.541319|8.920798|7.242818|4.583101|5.226423|0.077370|0.078232|0.087717|0.097100|0.109558|0.223169|0.166587|0.500000| |3.405888|4.036329|4.832270|7.097538|9.803193|8.909883|8.096750|17.546727|8.996997|5.942401|4.748729|5.335291|0.083934|0.084475|0.102135|0.095703|0.115260|0.242253|0.157813|0.303190|0.500000| |2.642485|2.958483|3.135118|3.936399|6.251014|6.519055|8.498934|8.655877|17.667961|9.190601|3.612343|4.613952|0.065246|0.069588|0.078530|0.073397|0.076791|0.115572|0.213637|0.172196|0.212322|0.500000| |2.265225|2.649655|2.891643|3.585428|5.273893|5.005109|6.308078|6.896949|9.082768|17.694451|3.087459|3.890367|0.057635|0.059523|0.064049|0.069307|0.072811|0.110247|0.148853|0.216278|0.149337|0.173731|0.500000| |2.083755|2.347077|2.491089|3.002721|4.512715|4.289282|5.834038|5.472087|9.108148|17.719344|2.746501|3.573898|0.052865|0.055470|0.059927|0.060843|0.062965|0.089677|0.146461|0.142999|0.129170|0.219581|0.289182|0.500000| |4.814143|5.768756|4.523761|4.932924|10.221692|7.159483|12.350066|4.555046|3.882034|3.272788|10.195206|25.882578|0.105983|0.141418|0.128932|0.144694|0.100464|0.112751|0.177267|0.112677|0.113731|0.106079|0.086723|0.080899|0.500000| 511.139066 -2553.114004 921.798130 -71.292818 -1191.469626 679.796805 -511.672822 2.001044 4010000000000000 41A3F1B950000000 413D0281E8BA2E8C 4066800000000000 4000000000000000 40BEECFFFFFFFFFF