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|XX|YY|ZZ|XY|XZ|YZ| 5.6805 1.8175 -7.4980 -3.2933 -1.8554 -3.0893

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5.4715 2.8727 11.6803 16.8485 27.8341 10.2301 2.8098 4.1084 3.5928 10.2860 2.6702 8.4420 13.3729 12.6782 14.9886 0.8985 45.0855 5.1553 4.1166 6.2253 14.4927 18.3708 5.1996 0.6466 15.6230 4.5622 21.6954 27.5069 65.4797 114.8146 28.0832 37.9848 70.2140 12.4205 3.2429 9.6844 1.1506 79.0865 3.2719 2.1729 1.0690 1.3154 2.2559 1.0855 0.7806 2.5159 4.6286 1.4378 1.5549 7.9865 2.3507 2.3115 3.3769 1.8081 1.7356 4.4753 3.3897 1.1239 8.4800 8.6827 13.5973 6.7158 12.6746 6.8335 1.9167 2.6640 6.3964 5.8594 13.8995 1.4866 3.4601 3.2891 1.1213 10.7925 11.0427 3.3926 5.4487 10.0976 1.0116 10.1418 1.9338 5.4802 15.1958 32.1221 3.2433 118.4653 7.4247 6.5394 8.7888 12.0449 88.7392 37.8145 267.0983 49.4151 68.8320 171.1309 41.2137 73.2662 143.5460 184.2276 81.8882 0.7443 0.7347 0.7318 0.5070 0.6265 0.5782 0.2345 0.7364 0.2061 0.3154 0.6867 0.1479 0.4162 0.2152 0.6598 0.5506 0.6502 0.6902 0.1365 0.7492 0.5284 0.6878 0.5775 0.3549 0.3363 0.7225 0.3829 0.5982 0.7120 0.0878 0.1428 0.2175 0.6391 0.5805 0.3495 0.7058 0.7453 0.6061 0.7495 0.3008 0.7167 0.4550 0.2981 0.7469 0.4107 0.4198 0.4211 0.3020 0.7393 0.3516 0.6925 0.2713 0.6931 0.6481 0.1366 0.7464 0.7336 0.1634 0.6434 0.7333 0.1547 0.3006 0.2689 0.8534 0.8471 0.8451 0.6729 0.7704 0.7327 0.3799 0.8482 0.3417 0.4795 0.8142 0.2577 0.5877 0.3542 0.7950 0.7102 0.7880 0.8167 0.2401 0.8566 0.6914 0.8150 0.7322 0.5239 0.5033 0.8389 0.5538 0.7486 0.8318 0.1615 0.2499 0.3573 0.7798 0.7346 0.5180 0.8275 0.8541 0.7547 0.8568 0.4625 0.8350 0.6255 0.4593 0.8551 0.5822 0.5914 0.5926 0.4639 0.8501 0.5203 0.8183 0.4268 0.8188 0.7865 0.2404 0.8548 0.8463 0.2809 0.7830 0.8461 0.2680 0.4623 0.4239

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 6 7 6 6 7 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 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

1039.28765 1783.62516 2459.70374 0.99993 -0.01073 -0.00452 0.01068 0.99988 -0.01125 0.00464 0.01121 0.99993 1 0.08334 0.04856 0.03521 1.73652 1.01184 0.73372 186.67 250.16 404.57 488.70 498.36 533.18 606.95 649.00 758.38 773.88 877.10 1003.35 1026.98 1124.83 1144.70 1164.61 1235.65 1314.09 1353.26 1407.77 1417.45 1427.09 1451.47 1487.34 1532.38 1554.59 1616.53 1644.41 1689.25 1705.67 1733.77 1765.68 1797.36 1814.32 1868.17 1897.72 1915.19 1948.33 1969.19 2021.00 2033.91 2085.90 2109.37 2175.70 2216.04 2265.74 2309.43 2358.03 2368.35 2401.84 2410.31 2563.46 4638.34 4646.88 4670.31 4727.64 4729.49 4748.36 4797.70 4936.12 4968.20 5417.85 5633.97 0.209440 0.217287 0.218231 0.176655 -510.239405 -510.231558 -510.230614 -510.272191 1.394499D-04 MUNgauss RevisionA2.1 retrievium 08-Apr-2022 GDB_13 Smiles: C1C2CN1C1=C(NC=C1)C1NC21 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 30.718598 23.194536 13.030142

21.017388 12 6 7 9 3

|36.858105| |12.332004|36.858105| |9.198309|12.392505|36.858105| |12.826229|8.862173|12.804632|53.358707| |7.811787|6.471656|7.899031|18.232834|36.858105| |6.305416|6.168632|6.374084|10.418600|13.955798|36.858105| |4.462336|4.276916|4.521197|7.230079|8.645525|13.937508|53.358707| |4.161124|3.766471|4.225891|7.175663|8.516747|8.538223|19.033987|36.858105| |5.178664|4.379159|5.263729|10.226767|13.384128|8.472068|11.760468|14.026150|36.858105| |6.106298|7.224977|6.067311|8.222298|7.396225|12.849696|10.353244|5.221156|5.139423|36.858105| |5.198716|7.427505|6.438040|7.157466|5.632730|7.480844|7.322867|4.127119|4.167394|13.029234|53.358707| |7.508034|12.521662|7.380815|8.577161|6.076271|7.367697|6.740987|3.962600|4.225395|12.894047|17.918370|36.858105| |17.593975|8.414645|6.339134|11.913639|7.339093|6.519266|6.427881|4.310940|5.129665|6.363204|6.654827|7.075632|0.500000| |17.567438|8.627292|7.286508|12.242608|5.751109|4.680528|4.914460|3.502861|4.334367|4.547907|5.608874|5.524795|0.299428|0.500000| |8.426375|17.551207|8.493252|8.456967|4.750160|4.589737|4.700921|3.101565|3.526303|5.417220|8.156857|8.872286|0.177853|0.211401|0.500000| |7.318113|8.708601|17.563311|12.222750|5.787649|4.714011|4.964608|3.547717|4.390473|4.529371|6.652960|5.471332|0.144467|0.194669|0.214823|0.500000| |6.342038|8.451669|17.657416|11.906084|7.467934|6.650105|6.597528|4.442485|5.281997|6.272478|10.055063|6.875526|0.139455|0.144181|0.179442|0.298880|0.500000| |3.761384|3.733690|3.814982|5.758293|6.028566|9.064434|26.114970|9.085139|6.029699|6.852060|6.917964|4.491829|0.111353|0.086658|0.086471|0.087697|0.114597|0.500000| |3.390651|3.109323|3.438214|5.590106|5.787790|5.881068|12.220203|17.803799|8.618632|4.152820|4.677766|3.270570|0.097841|0.082072|0.073383|0.083090|0.100548|0.212794|0.500000| |4.621935|3.842126|4.687308|8.931967|8.550743|5.806239|7.994928|8.750919|17.795016|4.048653|4.716138|3.554889|0.124608|0.114497|0.088969|0.115917|0.127697|0.127028|0.195976|0.500000| |4.905744|5.424270|4.540827|6.335252|5.613611|8.814248|9.425488|4.725218|4.379369|17.645794|11.983495|8.763416|0.151295|0.107365|0.123442|0.100764|0.128739|0.195954|0.109355|0.098262|0.500000| |4.226890|5.688568|4.872203|5.635086|4.416602|5.726990|6.260915|3.569202|3.494550|9.269028|25.892262|9.300743|0.114143|0.097205|0.140206|0.110401|0.150723|0.128145|0.085448|0.082457|0.229624|0.500000| |6.145249|8.725175|5.410271|6.617117|4.673101|5.522358|5.612689|3.364060|3.507019|8.802117|12.009251|17.646976|0.173613|0.136808|0.220477|0.122912|0.139349|0.108243|0.079569|0.084149|0.220876|0.228925|0.500000| 510.016816 -2631.546554 962.090640 -70.679096 -1230.118194 719.669351 -510.448843 2.000847 408D800000000000 41AE85D1CFFFFFFE 4146B6EF7D05F416 411A843FFFFFFFFF 4010000000000000 41E12FDBB3000000