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2.7250 28.2239 14.2163 7.8358 5.3621 17.1598 30.6331 3.5640 10.1214 7.0775 1.4329 17.4726 15.7728 1.7540 2.8804 29.8447 17.9056 2.6102 4.3635 74.0739 32.6993 6.5168 14.6059 12.4977 16.3053 150.1488 16.3510 20.8568 20.1646 8.4305 25.5390 41.9875 8.5980 7.4615 4.6688 19.2355 68.5286 6.2692 3.6105 0.7738 0.7125 1.3138 1.7830 1.8602 0.2773 2.0144 5.2189 3.3811 1.0032 7.6212 0.8866 2.8715 1.0498 1.1279 1.3077 6.6392 5.4709 4.6571 0.3154 5.5992 1.7908 3.2857 13.7947 4.3818 7.2702 2.2860 3.1165 9.2384 2.5638 3.0003 10.3999 4.3942 1.4913 6.9809 9.2762 2.7416 3.4204 3.0347 4.9324 8.7379 5.1482 0.0714 11.4346 22.1115 18.4030 12.1089 96.0818 18.6422 9.4414 112.2338 73.4346 108.7309 60.2582 115.3346 170.2429 84.9238 20.5112 153.0259 58.8293 59.4950 0.7385 0.6908 0.7244 0.6967 0.7101 0.6430 0.6777 0.4518 0.5532 0.5839 0.3863 0.3320 0.2170 0.6581 0.3582 0.6157 0.7158 0.7340 0.6677 0.7423 0.6197 0.3652 0.6117 0.7060 0.6237 0.0590 0.6463 0.2950 0.4695 0.7480 0.7500 0.6838 0.0309 0.3010 0.1284 0.4810 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0.00142 -0.00947 0.99993 0.00684 -0.00135 -0.00685 0.99998 1 0.08161 0.03757 0.03251 1.70042 0.78282 0.67733 74.84 114.00 185.37 205.00 287.32 426.07 469.19 539.86 700.68 706.78 764.34 921.55 962.43 979.23 1012.55 1063.82 1180.19 1214.88 1230.65 1276.21 1324.39 1356.71 1392.60 1434.70 1479.28 1509.20 1561.02 1594.41 1614.68 1670.84 1697.71 1709.79 1736.61 1763.97 1782.47 1799.11 1826.47 1913.60 1980.85 2006.88 2119.84 2152.90 2215.62 2239.60 2279.62 2284.82 2291.12 2334.99 2343.92 2364.73 2566.68 2713.68 4624.31 4707.11 4738.17 4791.34 4832.74 4861.48 4920.19 4955.04 4965.56 5512.13 5630.99 0.205711 0.215221 0.216165 0.169977 -510.298882 -510.289372 -510.288428 -510.334616 1.549153D-04 MUNgauss RevisionA2.1 retrievium 04-Jan-2023 GDB_13 Smiles: CC1=NC2C(N1)C2C1=CC=CN1 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 21.767806 33.500497 16.094396 22.725504 11 6 7 8 3 |36.858105| |12.749124|36.858105| |7.795371|15.092668|53.358707| |5.252637|8.785286|18.043531|36.858105| |5.170096|8.403488|10.937195|12.708729|36.858105| |7.644193|13.701947|11.532073|8.322419|13.287986|53.358707| |4.509096|6.676767|10.223593|12.633762|12.574733|10.273285|36.858105| |4.576836|6.045531|8.454310|7.187824|7.243768|8.554235|12.845850|36.858105| |4.631688|5.518481|7.944918|5.715371|5.142883|6.807911|7.317580|14.003708|36.858105| |3.892529|4.231007|5.681405|4.089911|4.009667|5.511018|5.123447|8.467123|13.350085|36.858105| |3.578429|3.970860|5.150037|3.921005|4.179249|5.639887|5.237675|8.509989|8.504200|14.041231|36.858105| |3.873711|4.671275|6.056750|4.979725|5.691789|7.143120|7.701447|13.898315|8.659746|8.655609|13.970722|53.358707| |17.635759|9.003842|10.063114|4.804148|4.350975|7.685396|4.010860|4.070751|4.342469|3.635537|3.231011|4.638079|0.500000| |17.541506|8.957194|8.379022|4.591529|4.690411|9.086835|4.335832|4.795882|5.038486|4.460860|4.066834|5.753087|0.300546|0.500000| |17.563249|8.930277|8.133563|4.488609|4.685605|9.485512|3.884184|3.818396|3.735813|3.271226|3.119939|4.608483|0.298844|0.300987|0.500000| |4.243376|6.180091|12.110012|17.743930|8.371621|8.027237|8.558297|5.457362|4.619397|3.467675|3.325096|5.547176|0.113012|0.103424|0.104756|0.500000| |4.188741|5.973985|7.837496|8.309221|17.727836|12.085905|8.413865|5.470697|4.076875|3.372984|3.607278|6.518859|0.100207|0.106557|0.111481|0.195177|0.500000| |7.029620|9.274058|8.423402|6.049036|9.038057|25.983863|6.364228|6.080090|4.875157|4.216249|4.506747|7.704317|0.141847|0.194068|0.185269|0.127936|0.198176|0.500000| |3.603931|4.913507|7.555829|8.815317|8.775998|7.544566|17.646695|8.804274|5.795820|4.432532|4.664207|9.011763|0.091492|0.096710|0.089213|0.217730|0.212465|0.136203|0.500000| |4.803872|5.623308|8.856597|5.835726|4.739006|6.340248|6.373631|8.809623|17.802110|8.498539|5.814273|8.019000|0.133044|0.139525|0.105347|0.134903|0.104985|0.120873|0.143515|0.500000| |3.527356|3.638072|4.903670|3.431791|3.314263|4.634740|4.029063|5.798268|8.505707|17.782930|8.788607|8.009734|0.094296|0.112971|0.083296|0.083194|0.079238|0.098230|0.099673|0.194912|0.500000| |3.104783|3.338995|4.289065|3.258867|3.532004|4.815025|4.171196|5.866770|5.781037|8.619297|17.800600|12.203378|0.078247|0.097952|0.077370|0.078739|0.087967|0.108597|0.107401|0.122778|0.196911|0.500000| |3.501101|4.217041|5.408211|4.603321|5.671438|6.871520|7.000902|9.065672|6.038876|6.035061|9.072761|26.108680|0.085118|0.104018|0.087969|0.107361|0.141734|0.154220|0.182147|0.127381|0.127206|0.212252|0.500000| 509.996905 -2584.074699 938.090498 -70.659390 -1206.646686 696.142095 -510.504590 2.000995 4071FFFFFFFFFFF7 41AE48E54FFFFFFC 41468998CA6B29AA 40EC119FFFFFFFFF 4020000000000000 41B851D933FFFFFE