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0.7975 2.3684 0.2898 9.3246 1.1819 92.3708 24.7356 2.3458 0.4730 0.5464 0.8332 17.1174 9.6248 6.1005 7.7462 2.4792 58.8623 10.5722 22.2073 4.7362 85.8968 72.7335 11.9879 10.6470 7.0639 5.8049 2.8568 14.0774 2.3799 10.4800 30.9967 44.4252 4.3515 6.0001 18.2082 18.4600 10.5493 3.7134 5.7260 40.4753 60.7555 59.9005 0.5448 3.7764 26.6666 8.0015 50.0916 4.2790 7.3391 88.3179 2.1757 2.9701 1.7889 1.7755 424.7711 37.9327 47.0383 70.1601 18.3466 45.7717 36.8014 38.8625 33.5102 9.9763 18.3457 5.5685 1.1822 23.2643 2.2393 1.5385 0.6226 0.1326 1.8781 1.9733 0.7635 2.1665 1.4193 2.6875 6.5484 4.6202 2.7914 3.7037 8.0588 3.2981 4.2972 5.5214 3.6668 6.7548 2.1096 3.0076 1.7542 7.4675 2.6116 7.2645 0.6304 4.6282 3.1945 2.0425 4.7713 2.1052 5.8493 9.2239 3.0164 6.8045 6.4871 6.3063 7.6993 2.5313 5.7750 2.0221 2.2147 2.2613 1.3427 2.9910 8.4739 1.8399 0.8030 3.0357 4.0205 9.0602 19.0991 12.3472 17.5758 25.8986 50.8299 149.2594 90.1664 84.3995 85.1493 86.1841 40.1501 107.5867 75.8925 146.1455 191.7856 81.7060 98.7484 0.7489 0.6898 0.7500 0.7496 0.5737 0.6483 0.7281 0.7167 0.7077 0.3434 0.5210 0.3834 0.7500 0.2795 0.2847 0.1871 0.2275 0.1877 0.2909 0.1082 0.7151 0.7083 0.6373 0.0795 0.6608 0.2383 0.7499 0.7197 0.6831 0.6845 0.6714 0.5809 0.7500 0.5554 0.4847 0.5595 0.6247 0.7126 0.6105 0.3792 0.7497 0.7372 0.5875 0.7491 0.5147 0.6028 0.5842 0.6471 0.6064 0.7411 0.7393 0.6839 0.7179 0.6541 0.1352 0.3821 0.7484 0.0463 0.1689 0.1565 0.7498 0.7419 0.7280 0.3016 0.6924 0.1669 0.3363 0.3167 0.2829 0.8565 0.8164 0.8571 0.8569 0.7291 0.7866 0.8427 0.8350 0.8288 0.5112 0.6851 0.5543 0.8571 0.4369 0.4432 0.3152 0.3707 0.3160 0.4507 0.1953 0.8339 0.8292 0.7784 0.1473 0.7957 0.3849 0.8571 0.8370 0.8117 0.8127 0.8034 0.7349 0.8571 0.7142 0.6529 0.7176 0.7690 0.8322 0.7581 0.5499 0.8569 0.8487 0.7401 0.8566 0.6796 0.7522 0.7376 0.7857 0.7550 0.8513 0.8501 0.8123 0.8358 0.7909 0.2382 0.5530 0.8561 0.0885 0.2889 0.2706 0.8570 0.8518 0.8426 0.4634 0.8182 0.2861 0.5033 0.4810 0.4410 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 7 6 7 6 6 6 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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 1304.50373 1590.63047 2236.48771 0.99621 -0.08663 0.00766 0.08652 0.99615 0.01424 -0.00887 -0.01353 0.99987 1 0.06640 0.05445 0.03873 1.38347 1.13461 0.80695 131.40 224.12 280.77 356.86 419.74 442.30 480.88 521.08 625.43 686.78 750.09 809.20 865.26 927.44 977.35 1093.01 1105.89 1186.13 1301.65 1309.95 1339.04 1363.99 1397.47 1440.23 1450.95 1458.97 1541.49 1555.53 1574.35 1580.71 1637.36 1658.01 1701.30 1738.95 1745.39 1793.23 1826.84 1890.51 1925.61 1946.08 1987.14 2034.32 2086.31 2117.93 2143.95 2163.94 2192.80 2239.17 2260.39 2264.29 2283.20 2351.47 2355.18 2399.39 2604.74 2767.57 4609.70 4623.67 4645.25 4659.28 4702.77 4707.48 4743.51 4769.18 4853.24 4899.28 5323.32 5425.77 5573.20 0.232521 0.241607 0.242551 0.198543 -511.423948 -511.414862 -511.413918 -511.457927 1.476069D-04 MUNgauss RevisionA2.1 retrievium 07-Jan-2023 GDB_13 Smiles: CC1NC(=N)C2C3CNC12C=C3 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 24.818114 27.820378 16.006475 22.274562 10 6 7 8 2 |36.858105| |12.499029|36.858105| |7.629116|12.972348|53.358707| |5.561538|7.873711|18.785776|36.858105| |4.145843|5.237176|10.850311|15.153419|53.358707| |5.879192|7.914309|11.404838|12.659123|10.519761|36.858105| |4.222268|5.301340|7.141641|6.989989|7.804429|12.467288|36.858105| |4.424036|5.066928|5.994635|5.032781|5.589487|8.249185|12.136847|36.858105| |6.223261|7.191306|7.153225|5.314508|5.506357|8.276359|7.874298|12.776034|53.358707| |7.386695|12.458032|11.391440|8.094083|7.326011|12.505515|8.578761|8.212624|17.666779|36.858105| |4.847973|7.394863|8.723782|6.681644|6.913373|8.112755|8.332901|6.821047|10.636048|12.437709|36.858105| |3.922924|5.296330|7.027601|6.256681|7.134626|8.103619|12.557443|7.741720|9.091182|8.283989|14.419427|36.858105| |17.543005|8.840729|9.397763|4.883871|5.241514|4.686095|3.503556|3.551792|6.272833|5.441456|4.036054|3.338298|0.500000| |17.564996|8.824874|7.562969|4.423666|4.691657|4.941926|3.892061|4.368930|8.771036|6.568164|4.549678|3.682526|0.300664|0.500000| |17.590025|8.790391|9.344890|5.695043|5.857150|6.350402|4.426479|4.684993|8.461876|6.800740|4.434473|3.826904|0.301165|0.301535|0.500000| |8.903135|17.534167|12.387873|5.974362|6.005768|5.751891|4.434295|4.292452|8.013370|8.765563|7.051459|4.840176|0.213200|0.214467|0.173498|0.500000| |6.333720|8.803922|26.057008|9.161564|9.579694|5.894374|4.183485|3.585500|5.670403|5.939861|5.124263|4.252793|0.181761|0.133531|0.155942|0.217134|0.500000| |3.906125|4.825748|10.279369|10.123370|25.764191|5.751232|4.462820|3.432273|4.747920|4.561812|4.384214|4.327211|0.105432|0.090121|0.109909|0.117965|0.216410|0.500000| |6.167665|6.844145|9.484933|9.033934|8.782146|17.547641|8.740590|7.643950|10.434451|8.778788|5.726677|5.723882|0.135124|0.142763|0.211695|0.138227|0.144757|0.140455|0.500000| |3.524072|4.185564|5.932496|5.892181|7.475501|8.445730|17.638802|8.482482|7.660018|5.835254|5.847493|8.541975|0.084028|0.090479|0.104585|0.099802|0.100983|0.118614|0.198369|0.500000| |3.682154|4.176876|4.976641|4.064743|4.725390|5.814926|8.593804|17.573569|12.093231|6.194399|6.082923|7.149977|0.084790|0.104069|0.105071|0.104292|0.085680|0.082702|0.148283|0.194219|0.500000| |4.172448|4.407267|5.376328|4.519352|5.195349|6.990872|8.650198|17.573272|12.242981|6.227921|5.018216|5.568464|0.094294|0.114401|0.129631|0.103025|0.091002|0.089228|0.214474|0.210189|0.301437|0.500000| |5.399017|6.145168|6.092708|4.363776|4.711489|5.980084|6.144266|9.228006|25.920310|9.266866|7.347415|6.047705|0.116119|0.167242|0.141273|0.156370|0.102996|0.085206|0.152160|0.129808|0.236013|0.190046|0.500000| |4.411028|6.503363|7.589184|5.303673|5.830060|5.690020|5.700392|5.103166|8.144883|8.212619|17.714350|8.839585|0.106234|0.118263|0.108030|0.201288|0.133587|0.108658|0.122775|0.123725|0.135321|0.111012|0.173051|0.500000| |3.224568|4.141390|5.629165|4.889136|6.099921|5.684874|8.258975|5.896166|6.809474|5.679665|8.846713|17.736487|0.078580|0.085348|0.087448|0.109704|0.099710|0.106423|0.122723|0.199665|0.168452|0.127215|0.133434|0.200569|0.500000| 511.246376 -2700.061627 995.785906 -71.405584 -1264.434928 752.778457 -511.656470 2.000802 4063800000000002 41A3950894000000 413C7BAF62E8BA2F 40F2ECB000000000 C026000000000000 418C09E4EFFFFFFF