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2.7277 3.0355 1.6358 1.7131 1.7926 1.9460 2.1614 17.3673 6.3153 6.3259 6.4642 6.5153 6.8049 6.9049 6.9713 7.0125 6.9879 7.1966 7.2457 7.3377 8.5252 9.2669 9.3676 1.1078 0.4196 3.5743 1.3390 0.5421 31.2518 7.0095 13.0406 3.6018 1.0098 18.5750 128.0376 84.4971 27.0275 5.8983 11.8047 16.8414 18.5134 9.4460 1.5874 8.6193 5.6086 9.0585 158.1167 0.3679 3.3473 0.8027 13.4717 0.2289 2.0811 0.8817 15.1086 11.7175 5.1435 6.8871 1.2126 12.6970 5.6701 29.9431 4.5340 0.0705 4.2388 0.0513 18.1918 0.4575 0.9066 13.3101 2.1263 1.3334 28.3946 52.7630 7.0847 103.7104 4.5849 7.0914 1.4876 13.3704 1.9192 33.2490 145.6715 73.7504 20.1317 64.1716 15.2685 2.2274 23.3628 27.6207 51.5715 36.4312 8.7838 24.1468 44.5945 0.7180 0.2573 19.3013 0.3588 0.8140 0.8491 0.4309 0.1655 1.6329 0.9469 2.0216 0.6464 2.3379 1.7830 3.9917 1.0154 2.3989 1.4880 4.7868 6.1204 0.8092 1.4472 3.8608 6.6380 0.9098 2.9682 2.9937 15.6391 23.1908 10.5626 3.7540 1.2187 1.9712 4.4368 9.6877 2.2820 2.6257 9.1620 1.5093 3.9313 1.5454 10.9781 6.8598 7.2498 8.9588 1.5470 2.7299 4.5587 7.7680 1.2262 2.6613 0.3989 5.7068 8.0461 2.5268 3.0512 8.4245 17.5696 3.7469 16.3749 12.0592 10.7054 10.7134 79.9862 117.0743 42.3249 103.2085 70.1525 86.4175 54.3868 37.7116 53.4320 63.0558 99.2968 157.1840 141.8713 90.8375 67.0004 0.7480 0.7385 0.4771 0.6494 0.4286 0.6907 0.3147 0.7473 0.2113 0.1347 0.7467 0.5804 0.5679 0.5404 0.6718 0.4163 0.2775 0.6245 0.7186 0.7372 0.7418 0.7490 0.7476 0.6833 0.7465 0.0919 0.0816 0.2905 0.6655 0.7422 0.7209 0.5901 0.3988 0.5015 0.6185 0.3121 0.5758 0.2340 0.2460 0.7467 0.7500 0.3702 0.7204 0.7481 0.7444 0.7329 0.5754 0.5891 0.7447 0.4135 0.6713 0.4515 0.5700 0.1286 0.7500 0.7490 0.7326 0.6356 0.6320 0.1576 0.3882 0.0324 0.1493 0.1106 0.4216 0.6000 0.7316 0.2568 0.5039 0.6744 0.5504 0.1504 0.1283 0.7500 0.3048 0.8559 0.8496 0.6460 0.7875 0.6000 0.8171 0.4788 0.8554 0.3488 0.2374 0.8550 0.7345 0.7244 0.7017 0.8037 0.5879 0.4345 0.7688 0.8362 0.8487 0.8517 0.8565 0.8555 0.8118 0.8548 0.1683 0.1510 0.4502 0.7992 0.8520 0.8378 0.7422 0.5702 0.6680 0.7643 0.4757 0.7308 0.3793 0.3949 0.8550 0.8571 0.5403 0.8375 0.8559 0.8535 0.8458 0.7305 0.7415 0.8537 0.5851 0.8033 0.6221 0.7261 0.2278 0.8571 0.8565 0.8457 0.7772 0.7745 0.2722 0.5593 0.0628 0.2599 0.1992 0.5931 0.7500 0.8450 0.4086 0.6701 0.8056 0.7100 0.2615 0.2274 0.8571 0.4672 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 7 6 6 7 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 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 880.93580 3548.80266 3726.92330 0.99996 0.00819 0.00405 -0.00826 0.99985 0.01523 -0.00393 -0.01527 0.99988 1 0.09832 0.02441 0.02324 2.04866 0.50855 0.48424 49.78 95.18 167.96 182.48 214.91 329.30 356.88 452.77 532.63 537.67 593.50 677.91 705.80 782.85 915.27 957.76 996.16 1121.45 1206.36 1226.82 1260.47 1289.57 1311.14 1410.27 1446.07 1469.52 1486.42 1546.12 1550.94 1564.21 1633.96 1672.19 1679.89 1687.89 1720.59 1778.42 1782.83 1796.21 1814.94 1886.02 1922.75 1947.76 1968.06 1978.03 2011.80 2020.72 2096.57 2117.68 2143.77 2178.12 2229.61 2236.65 2285.66 2313.88 2336.86 2338.71 2343.42 2384.27 2631.03 2712.31 4522.05 4617.69 4628.95 4646.14 4680.20 4698.47 4705.17 4723.95 4748.78 4792.27 4829.65 4852.38 5339.09 5457.22 5525.57 0.254701 0.265538 0.266482 0.217093 -512.557958 -512.547121 -512.546176 -512.595565 1.656515D-04 MUNgauss RevisionA2.1 retrievium 04-Jan-2023 GDB_13 Smiles: CC1=NC2C(N1)C2C1CC(N)C1 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 42.955528 19.481022 16.402108 23.942904 10 6 7 8 2 |36.858105| |12.734481|36.858105| |7.792823|15.091508|53.358707| |5.239774|8.757922|17.996395|36.858105| |5.162617|8.393764|10.927676|12.667627|36.858105| |7.644523|13.727670|11.542180|8.304509|13.261353|53.358707| |4.480317|6.647287|10.232033|12.636368|12.637614|10.228110|36.858105| |4.475924|5.921062|8.405022|7.131954|7.133740|8.335245|12.660574|36.858105| |3.549476|4.292583|6.473831|5.245004|4.720232|5.657917|7.273742|12.316801|36.858105| |3.183088|3.649312|5.077099|4.002992|4.019078|5.056419|5.449997|8.839530|12.372333|36.858105| |2.566613|2.889622|4.052145|3.242616|3.261006|4.047379|4.204186|5.575411|7.497947|13.150996|53.358707| |3.569242|4.292055|5.704975|4.727478|5.307006|6.486702|7.260909|12.304818|8.873299|12.370252|10.206006|36.858105| |17.637008|8.996208|10.072176|4.799837|4.347048|7.679778|4.008971|4.042016|3.409310|2.996887|3.329442|3.211644|0.500000| |17.533060|8.911983|8.277915|4.542766|4.682150|9.153924|4.271392|4.620942|3.659912|3.421245|3.698354|3.829654|0.300244|0.500000| |17.559882|8.940635|8.199863|4.503435|4.673113|9.408441|3.860667|3.726889|3.007848|2.760802|3.114348|3.121015|0.299050|0.301677|0.500000| |4.252254|6.191226|12.109353|17.736359|8.347055|8.039801|8.510583|5.426158|4.528652|3.485125|4.024536|3.939298|0.113170|0.102734|0.105836|0.500000| |4.193290|5.980318|7.833984|8.306473|17.727684|12.108475|8.443466|5.409657|3.937074|3.495395|4.047644|4.558697|0.100140|0.106852|0.111542|0.195036|0.500000| |7.005678|9.235745|8.389640|6.003623|8.996042|26.003626|6.266295|5.822248|3.972100|3.778226|4.106392|4.995034|0.141649|0.195620|0.182396|0.127577|0.198887|0.500000| |3.588354|4.902319|7.552079|8.817641|8.836227|7.540271|17.650684|8.787352|6.669654|5.149136|5.854680|6.583255|0.091437|0.095583|0.088934|0.216085|0.214307|0.135020|0.500000| |5.639504|7.275003|9.512599|6.708701|6.636365|9.288407|8.884246|17.597364|8.812679|7.222418|6.391535|8.775215|0.138530|0.169366|0.123139|0.138720|0.137104|0.184499|0.172910|0.500000| |3.605872|4.205403|6.525855|4.870226|4.143384|5.203597|5.836903|8.412717|17.573469|8.409947|8.064701|6.151611|0.099896|0.102878|0.083712|0.119426|0.096177|0.100453|0.145700|0.214596|0.500000| |3.106458|3.783438|5.844574|5.059320|4.485986|5.104062|6.952303|8.696190|17.560447|8.791893|9.883742|7.167431|0.083388|0.086845|0.074987|0.129162|0.108196|0.098092|0.206425|0.173761|0.299276|0.500000| |3.289150|3.599713|4.883807|3.631537|3.636029|4.849877|4.607444|7.190212|8.780407|17.455604|12.172897|8.779298|0.086586|0.101344|0.078607|0.087498|0.087510|0.102562|0.116393|0.196389|0.213349|0.174235|0.500000| |2.419705|2.673049|3.662293|2.894223|2.992547|3.794285|3.677316|4.730045|5.609169|9.382099|25.850732|6.684902|0.063651|0.071929|0.060616|0.073299|0.076939|0.080142|0.103564|0.115617|0.129852|0.147976|0.218596|0.500000| |2.416483|2.676739|3.802322|2.981659|2.910094|3.656106|3.691239|4.744091|6.727381|9.388041|25.850767|5.613924|0.065093|0.070797|0.059819|0.076717|0.073748|0.074982|0.104339|0.115847|0.165139|0.184063|0.217557|0.328766|0.500000| |3.123050|3.782383|5.126106|4.480533|5.147840|5.887281|6.935502|8.688340|7.166753|8.792414|9.886871|17.560920|0.078589|0.090574|0.077887|0.107873|0.130954|0.123678|0.202154|0.173257|0.142054|0.192944|0.174243|0.182335|0.148332|0.500000| |3.639374|4.197869|5.262036|4.164751|4.922067|6.540883|5.814131|8.386275|6.147104|8.413203|8.073862|17.548042|0.088978|0.112245|0.089673|0.096465|0.119941|0.150521|0.143390|0.212816|0.134923|0.141993|0.213441|0.164557|0.129780|0.299313|0.500000| 512.411801 -2637.912372 964.352116 -72.118184 -1233.266638 720.453976 -512.812662 2.000782 4057FFFFFFFFFFF4 41987578E0000000 4131649A38E38E39 40F695FFFFFFFFFE C034000000000000 418C4DE27FFFFFFE