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1.6419 1.6765 1.9229 1.7052 1.7676 1.8320 14.1863 16.2601 6.2960 6.2295 6.2724 6.6405 6.8658 6.8983 6.9539 7.0262 6.8005 6.9463 7.2093 7.2879 7.5696 7.6466 9.1423 0.5097 1.1960 1.0839 0.2839 1.4004 0.1231 1.6248 0.3943 0.3063 0.7225 2.5405 9.6947 0.1729 9.0977 0.7336 17.4103 13.6961 24.8113 33.4421 2.1324 7.1293 9.6041 10.8729 3.0009 14.6542 0.7817 5.9238 47.2281 1.1980 1.3249 2.6418 6.7433 0.9249 3.5613 13.8175 2.4824 1.2798 4.8167 0.1411 14.3027 4.1696 1.9365 26.1494 10.4593 1.1102 2.1648 12.7861 19.1708 7.1807 6.6481 2.8517 12.9742 0.1487 0.9608 2.5175 0.1960 6.4275 4.7660 16.0707 35.4233 83.5059 26.2125 47.8058 59.8712 2.5961 81.0057 41.1535 35.5498 26.5723 10.2573 17.7339 13.5946 21.9147 17.4460 1.7404 2.9506 0.9568 1.2428 1.1240 4.9987 0.0495 2.2720 0.1804 1.5395 1.5400 4.0628 0.3381 1.6974 10.1148 8.4164 2.0473 5.2107 8.3053 8.0660 10.3928 5.4292 7.6319 9.8459 4.2775 3.2168 9.0683 4.7319 6.8899 10.3602 8.1595 5.2963 2.8145 4.7146 4.1019 5.2595 0.9131 0.5059 2.5763 7.9246 7.4389 9.4701 9.2018 4.5470 3.2442 11.9833 16.2870 1.8617 12.5332 3.8794 0.5176 73.7567 9.0328 22.4474 3.7111 6.5183 29.6220 6.0612 17.7891 4.7304 404.7820 106.2248 23.4531 185.9777 117.1145 12.7462 136.4321 58.0517 62.5638 99.6824 90.4175 86.4747 135.1274 80.7387 91.9266 90.2745 0.7500 0.7168 0.7494 0.7489 0.7445 0.7108 0.5145 0.7425 0.4114 0.7328 0.5156 0.7338 0.5852 0.5874 0.0638 0.5013 0.5849 0.2171 0.2598 0.1212 0.5518 0.6164 0.6254 0.6859 0.7375 0.7402 0.5838 0.7403 0.6647 0.6080 0.7053 0.3960 0.5156 0.6603 0.4027 0.7449 0.6614 0.5707 0.1644 0.7007 0.3073 0.7299 0.6065 0.6782 0.2919 0.2663 0.6837 0.7340 0.7329 0.3849 0.3942 0.3216 0.7500 0.6916 0.4905 0.7205 0.5247 0.6022 0.6196 0.2737 0.2585 0.1002 0.0236 0.3649 0.5156 0.6916 0.7451 0.7392 0.1858 0.1196 0.5212 0.1589 0.5443 0.7309 0.3068 0.8571 0.8350 0.8568 0.8564 0.8535 0.8309 0.6795 0.8522 0.5829 0.8458 0.6804 0.8465 0.7383 0.7401 0.1199 0.6678 0.7381 0.3567 0.4124 0.2163 0.7112 0.7626 0.7695 0.8137 0.8489 0.8507 0.7372 0.8508 0.7986 0.7562 0.8272 0.5674 0.6804 0.7954 0.5742 0.8538 0.7962 0.7267 0.2823 0.8240 0.4701 0.8439 0.7551 0.8083 0.4519 0.4206 0.8122 0.8466 0.8459 0.5558 0.5655 0.4867 0.8571 0.8177 0.6582 0.8375 0.6882 0.7517 0.7651 0.4298 0.4108 0.1822 0.0461 0.5347 0.6804 0.8177 0.8539 0.8501 0.3134 0.2136 0.6852 0.2742 0.7049 0.8445 0.4695 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 7 6 6 6 6 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 14.00307 12.00000 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 1143.01774 2165.45741 2786.55229 0.99987 0.01641 0.00074 -0.01640 0.99984 -0.00754 -0.00086 0.00753 0.99997 1 0.07578 0.04000 0.03108 1.57893 0.83342 0.64766 103.63 169.29 220.83 307.70 345.12 373.82 425.73 431.20 465.13 537.62 589.77 624.72 756.71 859.10 876.18 930.59 991.52 1060.56 1112.00 1157.35 1177.69 1255.86 1266.87 1418.51 1439.49 1456.37 1461.88 1479.53 1507.37 1541.15 1595.91 1626.93 1645.32 1665.07 1692.43 1713.18 1759.94 1773.76 1809.26 1858.28 1870.47 1890.54 1935.10 1985.08 2085.14 2121.24 2187.48 2219.27 2231.04 2253.94 2290.99 2306.47 2342.14 2348.43 2352.87 2369.92 2379.62 2415.83 2678.73 2726.42 4539.59 4593.92 4606.16 4625.29 4679.66 4690.69 4705.05 4732.88 4757.71 4793.83 4818.85 4835.95 4880.31 4903.59 5463.19 0.253504 0.263864 0.264808 0.218045 -479.401300 -479.390940 -479.389996 -479.436759 1.568439D-04 MUNgauss RevisionA2.1 retrievium 07-Feb-2023 GDB_13 Smiles: CC1(C)NCC2=C1C1CC1C2=C RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 33.980707 24.014099 15.103157 23.098768 9 6 7 8 1 |36.858105| |12.435838|36.858105| |7.574855|12.390888|36.858105| |7.739905|12.881150|7.605391|53.358707| |5.259947|7.810037|5.602474|17.658007|36.858105| |5.442336|8.108871|5.659437|11.278892|12.717126|36.858105| |7.526527|12.641453|7.582397|11.288527|8.171503|14.432394|36.858105| |5.600720|6.867478|5.581205|6.852589|5.162676|8.150819|12.768236|36.858105| |4.053345|5.038861|4.793430|5.549529|4.423760|6.454517|7.550391|12.673472|36.858105| |4.085614|4.934642|4.163991|5.805462|4.944822|8.071057|8.071483|12.597468|12.662501|36.858105| |4.049459|5.171168|4.166688|6.886436|6.904626|12.941611|8.228737|7.820776|7.371182|12.623602|36.858105| |3.234886|3.923244|3.315837|5.572461|5.631780|7.569881|5.310452|5.119731|5.220080|7.515995|14.404496|36.858105| |17.525855|8.748619|6.903352|7.592345|4.273239|4.713076|6.681512|5.854532|4.204798|4.073744|3.770012|3.015749|0.500000| |17.586971|8.820856|5.505512|9.675515|5.250022|5.467602|6.942717|5.339265|3.812045|4.114029|4.163625|3.367027|0.299693|0.500000| |17.544802|8.807278|6.892973|9.490939|4.630093|4.412740|5.501227|4.293267|3.366185|3.344269|3.383715|2.815040|0.301054|0.301492|0.500000| |6.935155|8.769346|17.521395|9.262122|4.824362|4.507647|5.513826|4.289094|3.765092|3.385118|3.442362|2.859642|0.171950|0.141273|0.207543|0.500000| |5.496023|8.760063|17.551553|9.452904|5.871945|5.829621|6.958991|5.264996|5.005784|4.225126|4.366003|3.515125|0.140464|0.123016|0.141009|0.300420|0.500000| |6.857706|8.741385|17.549155|7.527725|4.471596|4.886039|6.774777|5.882832|5.122916|4.183464|3.890975|3.098601|0.205158|0.140426|0.168665|0.301685|0.301050|0.500000| |6.366125|9.185230|7.513836|25.961396|9.209654|6.088526|6.093909|4.149982|3.565809|3.589938|4.159957|3.528060|0.134528|0.156240|0.180363|0.212267|0.199067|0.147235|0.500000| |4.287870|6.167089|5.260783|12.089125|17.464095|8.850221|6.309565|4.449695|4.168882|4.410103|6.018143|5.305404|0.101019|0.114834|0.109365|0.128443|0.168145|0.116846|0.228879|0.500000| |4.569872|5.832224|4.340813|12.276539|17.535900|8.790612|6.082262|4.321809|3.728008|4.340038|6.083988|5.538168|0.104128|0.135124|0.114859|0.109270|0.122849|0.100728|0.198466|0.302166|0.500000| |5.671545|5.939535|4.958616|5.910125|4.209046|5.854398|8.483481|17.709713|8.509748|8.385524|5.664862|4.141016|0.181242|0.152334|0.120076|0.110763|0.123832|0.153211|0.101738|0.101380|0.102244|0.500000| |3.518301|4.086856|4.033557|4.568064|3.542388|4.756044|5.475701|8.593918|17.693556|8.642467|5.427355|4.273456|0.104628|0.092345|0.082960|0.091488|0.114977|0.124305|0.083539|0.093881|0.085775|0.208929|0.500000| |3.872848|5.086417|5.212740|5.771341|4.683150|6.466416|7.068412|8.555026|17.711977|8.522692|6.854769|5.093161|0.108574|0.098911|0.091810|0.112257|0.164731|0.150176|0.105708|0.129590|0.106390|0.170888|0.292286|0.500000| |3.529510|3.977456|3.423867|4.796485|3.991628|5.779087|5.763784|8.415130|8.582898|17.721727|8.529746|6.611055|0.099554|0.101061|0.081835|0.080056|0.095232|0.096999|0.084115|0.100081|0.102374|0.200714|0.213075|0.171182|0.500000| |2.822869|3.299579|2.880003|4.557006|4.279043|5.470114|4.324212|4.510205|4.835903|6.781415|9.081837|17.713480|0.074832|0.081493|0.068896|0.069810|0.084311|0.076618|0.082019|0.114311|0.117738|0.105616|0.116519|0.127913|0.189403|0.500000| |3.077410|3.724739|3.158084|5.644926|5.985623|6.780334|4.684494|4.217130|4.198116|5.431139|9.086419|17.710219|0.078142|0.089314|0.076046|0.077328|0.093598|0.080240|0.100978|0.162487|0.176487|0.097533|0.097638|0.118263|0.134673|0.288910|0.500000| 479.365775 -2551.480719 944.697421 -69.224560 -1196.642082 716.987277 -479.654806 2.000603 40677FFFFFFFFFF9 418DDC0017FFFFF6 4125B745E2E8BA27 40DBE20000000003 C017FFFFFFFFFFFE 416088DC60000001