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2.0225 1.7160 1.6502 1.7163 1.7000 1.8244 1.8868 16.7997 6.4899 6.3498 6.4615 6.5574 6.5945 6.6291 6.9129 6.9686 7.0171 7.1178 7.0552 7.1151 7.1493 7.1543 7.3662 1.1086 0.6266 1.1902 0.7415 0.1728 0.9259 2.1291 0.6930 1.1929 5.7744 0.8577 0.7142 9.3973 10.4460 11.6230 1.5029 2.8080 1.4948 0.3853 14.8012 2.0574 37.8282 3.6089 16.3034 7.1358 4.6890 6.2541 4.0594 6.5490 13.0046 26.1158 3.4040 56.9529 15.6217 8.9523 7.8568 12.7905 1.4192 4.3685 2.7255 15.5483 0.4111 27.7269 0.8361 13.0893 3.7060 19.9225 10.8670 4.8037 16.4317 11.4018 0.6443 17.3578 2.1523 4.0291 1.2742 2.6256 0.9517 3.6481 237.3852 16.5136 55.2170 19.0841 41.5697 30.2853 34.8617 45.0118 42.9786 30.2090 21.9504 51.3545 77.5382 46.3582 44.2692 25.1435 0.1524 0.2581 0.1529 0.2757 0.0906 0.7894 2.1163 3.9504 3.3469 1.4927 1.0564 2.3006 0.9301 3.9951 2.5004 2.6747 16.4712 1.3392 6.8854 4.8023 10.5997 3.7739 8.4452 3.8908 1.1880 3.6003 10.1229 4.0804 7.1362 1.0920 8.1076 6.1167 2.4825 5.4384 7.1487 4.5968 9.6530 7.4520 7.3601 16.1003 6.7071 0.3041 2.8643 3.6846 0.1088 6.4853 4.0590 1.4493 10.4259 5.1510 0.9056 3.0611 2.0129 8.1869 20.0761 11.2212 12.4542 7.4752 4.7757 34.3808 31.7435 50.9040 154.3673 12.5584 179.4050 112.3746 69.9479 84.4000 37.5303 65.4148 125.8245 88.3069 108.3637 81.7767 79.7755 0.5605 0.6854 0.6165 0.4310 0.1372 0.6800 0.1579 0.2543 0.5713 0.6469 0.6205 0.3913 0.1155 0.4629 0.5506 0.5926 0.1576 0.6217 0.3819 0.3688 0.6082 0.0365 0.7462 0.1468 0.6795 0.2620 0.5232 0.6201 0.4799 0.2332 0.1936 0.6180 0.0963 0.7477 0.3184 0.5654 0.6395 0.6502 0.7356 0.5144 0.7349 0.7438 0.7333 0.6718 0.7120 0.6955 0.5824 0.7296 0.3818 0.5138 0.5741 0.7452 0.7442 0.7447 0.7449 0.6953 0.7480 0.7409 0.7299 0.2432 0.6930 0.2316 0.0582 0.5220 0.2528 0.1504 0.7486 0.2958 0.7497 0.6329 0.2514 0.5438 0.6658 0.1676 0.2351 0.7184 0.8133 0.7628 0.6024 0.2413 0.8095 0.2728 0.4055 0.7272 0.7856 0.7658 0.5625 0.2071 0.6328 0.7102 0.7442 0.2722 0.7668 0.5528 0.5389 0.7564 0.0704 0.8546 0.2560 0.8092 0.4153 0.6870 0.7655 0.6486 0.3782 0.3243 0.7639 0.1756 0.8556 0.4831 0.7224 0.7801 0.7880 0.8477 0.6793 0.8472 0.8531 0.8461 0.8037 0.8318 0.8204 0.7361 0.8437 0.5526 0.6788 0.7294 0.8540 0.8533 0.8537 0.8538 0.8203 0.8558 0.8512 0.8438 0.3913 0.8187 0.3760 0.1099 0.6859 0.4036 0.2614 0.8563 0.4566 0.8569 0.7752 0.4018 0.7045 0.7994 0.2871 0.3807 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 6 6 6 6 7 7 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 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 891.20713 2579.48466 3098.70570 0.99995 0.01018 0.00238 -0.01016 0.99990 -0.00957 -0.00247 0.00954 0.99995 1 0.09719 0.03358 0.02795 2.02505 0.69965 0.58242 35.15 126.28 230.10 262.17 324.48 434.21 462.43 540.12 624.10 658.31 674.16 739.51 826.79 915.12 1036.63 1134.15 1198.25 1283.71 1291.26 1346.62 1388.97 1401.90 1420.31 1472.83 1479.39 1495.74 1520.54 1549.46 1595.75 1603.50 1666.69 1704.86 1741.31 1744.68 1784.43 1828.75 1835.89 1841.98 1864.60 1901.65 1941.06 1976.42 2009.88 2017.41 2034.20 2041.90 2065.93 2113.57 2145.98 2165.99 2194.37 2237.19 2260.23 2335.34 2350.26 2354.65 2365.05 2378.50 2408.60 2722.84 4603.52 4613.75 4618.98 4662.81 4673.70 4678.47 4700.59 4713.99 4726.23 4748.81 4754.39 4758.15 4759.20 4803.93 4865.62 0.256176 0.265831 0.266775 0.220019 -512.505929 -512.496275 -512.495330 -512.542086 1.568204D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1CCN1N1C=NC2CC1C2 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 21.894787 37.585192 13.422227 22.270366 11 6 7 8 3 |36.858105| |12.545387|36.858105| |7.294866|12.382265|36.858105| |5.560907|9.116299|12.444933|36.858105| |7.465935|12.878492|9.054064|12.953387|53.358707| |5.485170|7.727183|5.704376|7.815813|18.070709|53.358707| |4.029554|5.175894|4.545277|6.600860|11.009752|18.508020|36.858105| |3.397870|4.011367|3.533840|4.633738|7.552229|11.028820|15.193893|53.358707| |3.497843|3.876158|3.229209|3.903830|6.793195|9.755571|8.347875|17.774033|36.858105| |4.434956|4.627339|3.645782|4.238282|8.176528|10.476627|7.074972|10.581077|12.306796|36.858105| |5.426691|6.195283|4.393086|5.091068|10.732017|17.731277|8.101644|9.794764|9.133277|12.331949|36.858105| |3.819592|4.279227|3.376018|3.920842|6.935267|10.695418|7.051096|10.636136|12.346305|8.963690|12.355521|36.858105| |17.529447|8.883428|6.579208|4.699326|7.510200|5.901524|3.353361|3.919294|2.944582|3.560775|4.259261|3.236497|0.500000| |17.574452|8.739901|5.370123|4.628613|8.758181|7.447301|3.983131|4.731398|3.774880|4.959916|6.198142|4.272359|0.302033|0.500000| |17.569756|8.866993|6.697055|5.339864|9.474708|6.750649|3.881704|4.526277|3.396007|4.408202|4.885482|3.504991|0.300460|0.301439|0.500000| |8.796715|17.512264|8.756277|7.314663|12.225790|10.195268|4.963737|5.306474|3.810434|4.308636|6.163478|4.501751|0.209013|0.211038|0.173046|0.500000| |5.797136|8.470603|17.615597|8.501539|8.564689|6.373499|3.872792|4.212972|2.839646|3.100575|3.734373|3.023583|0.162141|0.125768|0.143621|0.215249|0.500000| |7.002910|8.681534|17.592159|8.682053|9.752434|6.395936|3.950348|4.351120|2.958879|3.407955|3.861952|3.003687|0.180734|0.140592|0.205945|0.173208|0.299331|0.500000| |4.623730|7.243506|8.745844|17.530666|12.166381|10.245345|6.700665|6.347689|3.832702|3.897467|4.826345|3.972981|0.113326|0.112383|0.118611|0.195105|0.215336|0.173084|0.500000| |4.568290|6.302337|8.429782|17.590526|12.005012|8.434597|6.148005|6.151037|3.693482|3.958779|4.361188|3.505520|0.109504|0.108246|0.130371|0.144402|0.178762|0.211000|0.298384|0.500000| |3.699148|4.850476|4.720725|7.469549|9.930545|12.326363|17.712649|12.859419|5.790595|5.155154|5.713690|5.117036|0.087781|0.097923|0.100177|0.128254|0.113333|0.113647|0.224379|0.209115|0.500000| |2.956002|3.184196|2.738918|3.232338|5.329944|6.952370|5.979196|12.399961|17.645171|8.331033|6.149275|8.340042|0.070787|0.088421|0.080746|0.087183|0.068049|0.070942|0.088644|0.086980|0.129255|0.500000| |4.102518|3.998117|3.173533|3.500251|6.412875|7.593659|5.075846|7.630474|8.674374|17.581657|8.704649|7.521461|0.093766|0.132921|0.113564|0.105156|0.076520|0.083846|0.090191|0.091201|0.110874|0.204602|0.500000| |4.523705|4.671469|3.833540|4.515449|8.661633|9.517175|6.840924|9.657394|8.409772|17.602251|8.410715|6.119908|0.099930|0.133700|0.132914|0.114395|0.088538|0.102666|0.110319|0.122132|0.147082|0.182102|0.297357|0.500000| |6.720973|7.014280|4.556393|4.792161|9.932770|12.400039|5.802016|6.975531|6.157803|8.322415|17.681273|8.401905|0.143243|0.240468|0.155482|0.200944|0.108529|0.111257|0.124766|0.111432|0.127043|0.131071|0.205197|0.181274|0.500000| |3.485241|4.055452|3.302237|3.869435|6.407618|9.824639|6.798247|9.737602|8.435388|6.118562|8.417990|17.595338|0.084269|0.105072|0.087746|0.123613|0.084278|0.080207|0.114578|0.095326|0.144908|0.182415|0.146459|0.131998|0.183147|0.500000| |3.544053|3.741465|2.968585|3.291410|5.680108|7.701140|5.064637|7.640513|8.655087|7.514840|8.740646|17.581107|0.085086|0.113627|0.090472|0.109628|0.074883|0.074742|0.091689|0.082630|0.110292|0.203711|0.214351|0.146390|0.207945|0.297632|0.500000| 512.409148 -2707.277739 998.730401 -72.072632 -1268.210822 755.448714 -512.762108 2.000689 BD23FFFFFFFFFFFC 41949ECCBFFFFFFF 412D53A05B05B05A 4108780000000000 402FFFFFFFFFFFFE 41B82CB440000001