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12.8741 8.7847 7.8404 3.8232 2.6518 1.7158 6.6989 66.5722 26.8568 158.1589 11.6103 13.4265 25.2342 12.8770 5.3015 7.0391 18.2270 43.3981 10.5422 6.3332 1.3179 36.5453 60.4603 116.0724 225.9810 39.4241 24.4413 18.2971 22.2192 13.7593 26.3968 31.4965 18.4534 10.8633 4.0899 1.4375 32.7633 2.2330 1.9590 2.2126 2.3421 1.5150 0.9186 0.5293 0.6195 1.3511 2.9369 2.3373 4.3008 6.2271 4.1356 7.4147 3.7759 2.2812 0.7281 14.7239 3.4948 7.1961 4.8385 1.7667 2.1663 4.1813 7.9790 4.0008 5.9579 2.4923 5.9823 2.7084 8.6990 3.2588 8.2784 21.0357 0.6777 16.0949 8.1358 7.4807 20.0643 6.7873 7.2793 12.6586 19.2871 30.1595 17.4990 14.4275 10.6862 44.5771 113.8022 206.9145 182.8425 95.6358 139.8817 107.8480 79.7949 87.8756 28.9578 52.0731 61.7581 91.7735 117.9133 71.8800 0.7214 0.7499 0.6989 0.7481 0.6807 0.6858 0.7419 0.7009 0.7485 0.5842 0.5306 0.6081 0.5002 0.7341 0.7339 0.3137 0.1141 0.1795 0.0913 0.5264 0.7225 0.5326 0.3939 0.2873 0.3672 0.7411 0.6933 0.7412 0.6995 0.6045 0.7236 0.5440 0.3380 0.7315 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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 6 6 7 6 7 6 6 6 6 6 6 7 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 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1225.85814 2442.43708 3130.42288 0.99908 0.04277 0.00273 -0.04278 0.99908 0.00263 -0.00261 -0.00275 0.99999 1 0.07066 0.03546 0.02767 1.47223 0.73891 0.57652 67.85 171.28 194.97 242.55 276.41 343.20 376.81 407.05 449.64 508.47 566.74 646.72 677.54 727.35 819.83 899.99 937.47 982.58 995.47 1052.38 1146.87 1222.01 1321.50 1351.50 1400.18 1432.47 1462.85 1572.19 1604.22 1662.07 1692.81 1725.44 1770.20 1802.96 1867.01 1923.82 2115.01 2137.13 2188.83 2232.70 2246.27 2262.14 2288.80 2339.30 2340.01 2354.37 2357.41 2379.70 2626.74 2667.56 2741.18 3741.16 4623.56 4624.59 4678.01 4707.31 4715.78 4750.18 4756.85 4836.95 4850.45 5422.16 5504.45 0.203928 0.214726 0.215671 0.167409 -510.314612 -510.303814 -510.302870 -510.351131 1.618682D-04 MUNgauss RevisionA2.1 retrievium 17-Nov-2022 GDB_13 Smiles: CC1NC(=N)C=C(C)C(=C1)C#N RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 35.024886 24.735955 14.795809

23.403531 7 6 7 6 1

|36.858105| |12.395637|36.858105| |7.554997|13.137414|53.358707| |6.115937|7.611904|18.802406|36.858105| |4.746099|5.356577|11.452751|15.078465|53.358707| |5.501146|6.263495|10.472080|12.848275|10.768428|36.858105| |5.290967|6.121897|8.474215|7.427383|7.071522|14.309774|36.858105| |3.955609|4.188683|5.684527|4.882748|5.361126|7.756333|12.587442|36.858105| |5.758181|7.528358|8.663481|5.999762|5.865419|7.602424|12.806418|7.512583|36.858105| |7.550875|12.630207|10.634402|6.008281|5.892088|6.169966|7.556092|5.044831|14.329675|36.858105| |4.172150|4.996353|5.948937|4.182289|4.494084|5.097756|7.614985|6.725780|13.125573|8.059947|36.858105| |3.392910|3.903009|4.751040|3.365113|3.781909|3.976762|5.412523|5.442607|7.361796|5.618177|16.764415|53.358707| |17.562908|8.820209|9.428833|5.719429|6.600124|4.760534|4.308167|3.360072|4.450530|5.514305|3.405209|3.892450|0.500000| |17.552255|8.777842|7.538968|4.598985|5.093366|4.389752|4.521235|3.599909|5.221099|6.895186|4.077555|4.626832|0.300853|0.500000| |17.593224|8.732408|9.082869|6.436756|6.718536|6.505431|6.195640|4.648580|6.031256|6.774393|4.308578|4.735316|0.301054|0.301300|0.500000| |8.953681|17.595237|12.859557|5.740265|6.155083|4.696809|4.628625|3.431081|5.724593|9.129028|4.305300|4.803622|0.215070|0.215857|0.173881|0.500000| |6.414620|9.212178|25.976555|9.727230|11.188655|5.749297|4.720321|3.447871|4.804690|5.820225|3.595957|4.066940|0.185895|0.136682|0.152687|0.240072|0.500000| |4.060400|4.383244|8.277870|10.117915|25.878008|7.768088|5.056974|4.072356|3.973779|3.797570|3.140558|3.645864|0.113444|0.091845|0.122116|0.103673|0.160024|0.500000| |4.482648|4.715151|7.678978|8.928290|10.088787|17.716831|9.287136|7.393816|5.528373|4.603667|4.200343|4.705917|0.113261|0.102846|0.149039|0.104616|0.129499|0.242136|0.500000| |3.613548|3.704921|5.234830|4.730961|5.478681|7.456263|8.856774|17.612928|5.507565|4.130216|4.879787|5.685049|0.088259|0.090342|0.119401|0.085448|0.090469|0.121278|0.239710|0.500000| |3.958906|3.983713|5.094344|4.156801|4.639807|5.958160|8.841261|17.548674|6.868440|4.856800|6.674901|7.652730|0.092263|0.103967|0.130772|0.091791|0.087192|0.096320|0.156973|0.300963|0.500000| |3.380113|3.703942|5.079021|4.215674|4.769012|6.041671|8.840298|17.562490|6.691417|4.565564|7.085367|8.400943|0.081117|0.087100|0.105212|0.087233|0.087253|0.100482|0.160270|0.301291|0.303083|0.500000| |6.058319|8.634706|7.899654|4.551496|4.815656|4.593594|5.500117|4.178781|9.237635|17.710549|7.627478|7.927199|0.130718|0.173353|0.146692|0.229138|0.133202|0.087516|0.101871|0.096436|0.115616|0.109816|0.500000| 509.940898 -2519.469499 904.919610 -70.526892 -1175.135883 664.617344 -510.518539 2.001133 400FFFFFFFFFFFFB 41AB96F6B9FFFFFF 41448828BA0BE82F 4093180000000000 4010000000000000 4110693C00000000