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|XX|YY|ZZ|XY|XZ|YZ| 6.7319 -2.9898 -3.7421 -5.5185 -1.3039 -1.3343

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19.6128 12.2775 8.7660 14.3497 3.5939 14.9580 16.9594 1.9982 7.9530 3.2320 1.1493 0.7576 7.9439 1.3472 1.5738 0.9332 4.0928 3.6607 8.4999 3.1230 7.9900 2.7143 2.7824 5.5067 3.6353 2.1100 2.1604 8.6392 1.2204 1.9838 5.0901 7.0746 3.3909 2.2679 25.2281 10.7116 3.1514 6.7239 0.9435 78.4422 2.5388 107.4276 51.2194 30.5536 48.4311 41.7758 24.0902 36.9511 212.5576 22.4183 17.7749 112.5890 93.1066 21.0025 285.6273 114.9902 136.4757 76.4270 68.6179 43.3161 140.8538 66.3587 102.3135 142.3787 114.5640 0.6453 0.7047 0.6828 0.7484 0.5546 0.7033 0.7206 0.6365 0.3681 0.7499 0.2663 0.3565 0.6731 0.7244 0.7484 0.2642 0.6157 0.7466 0.6302 0.2241 0.5811 0.7177 0.3583 0.5693 0.6641 0.6914 0.4007 0.3135 0.5406 0.3049 0.1830 0.4047 0.7490 0.2825 0.1658 0.2706 0.3429 0.4487 0.5295 0.3723 0.2937 0.6292 0.7464 0.3685 0.1353 0.3413 0.2755 0.4278 0.0300 0.7255 0.6502 0.2456 0.2173 0.2252 0.6172 0.3868 0.1916 0.7845 0.8267 0.8115 0.8561 0.7135 0.8258 0.8376 0.7779 0.5381 0.8571 0.4206 0.5256 0.8046 0.8402 0.8561 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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 6 6 7 7 6 6 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

921.34547 2432.47999 3303.17875 0.99999 -0.00422 -0.00014 0.00422 0.99997 -0.00649 0.00017 0.00649 0.99998 1 0.09401 0.03561 0.02622 1.95881 0.74193 0.54636 133.89 172.01 219.23 303.33 327.79 463.51 479.95 536.74 610.24 691.77 767.67 802.86 870.14 991.96 1024.04 1116.21 1164.42 1194.06 1220.50 1224.43 1317.84 1450.57 1463.60 1503.67 1569.83 1627.91 1634.07 1645.13 1681.54 1714.54 1766.08 1827.51 1902.62 1977.15 2061.43 2087.68 2124.69 2191.53 2251.74 2267.23 2314.65 2339.05 2345.07 2361.83 2467.43 2481.47 2675.38 2694.47 4623.61 4703.24 4784.13 4802.18 4826.61 4915.87 4924.20 4952.97 5023.36 0.179901 0.189018 0.189962 0.145301 -509.164855 -509.155739 -509.154795 -509.199456 1.497937D-04 MUNgauss RevisionA2.1 retrievium 16-Nov-2022 GDB_13 Smiles: CC1=NN2C=CN=C2C=C1C=C RHF 6-31G(d) (6D,10F) C1 159.079647 |X|Y|Z| 23.802544 37.262864 8.524983

19.627473 9 6 7 6 3

|36.858105| |12.647653|36.858105| |8.052604|14.874344|53.358707| |5.290910|8.537750|19.384561|53.358707| |3.986591|5.397856|10.745210|19.015222|36.858105| |3.310058|4.379918|7.489284|12.027773|14.001313|36.858105| |3.463513|4.761866|7.428676|11.755458|8.474375|14.039255|53.358707| |4.506544|6.999841|10.770731|19.042713|8.684871|9.029689|19.885022|36.858105| |5.023313|7.908866|9.265002|10.938854|5.410024|5.414314|10.428875|13.399764|36.858105| |7.388857|13.059884|10.751325|9.655834|4.721899|4.301018|7.114204|7.985411|14.116653|36.858105| |6.413676|7.482989|6.940366|6.226226|3.453784|3.250895|5.236634|5.054170|7.693454|12.859850|36.858105| |4.617709|5.163098|5.394120|5.125892|2.995958|2.924573|4.753447|4.303228|6.249295|7.675972|14.419046|36.858105| |17.631713|8.965494|10.674352|6.885590|4.028093|3.240608|4.417168|4.072306|4.202682|5.504777|4.724050|3.683303|0.500000| |17.562284|8.866845|8.331734|6.092787|3.486137|2.990307|4.310417|4.022788|4.619267|6.678648|6.629543|5.033019|0.299987|0.500000| |17.546048|8.857922|8.447281|6.135363|3.516991|3.005287|4.315044|4.021688|4.578178|6.539358|6.361714|4.513016|0.300864|0.302070|0.500000| |3.806894|4.778619|9.501415|12.178378|17.853746|8.528285|7.861565|5.936814|4.271375|3.990145|3.054437|2.660698|0.112121|0.092297|0.093390|0.500000| |2.801432|3.519597|5.791173|8.099228|8.734105|17.797247|12.234913|6.091435|4.229544|3.475168|2.762771|2.541682|0.077039|0.071319|0.071671|0.192876|0.500000| |4.055351|5.587282|6.699017|7.763961|4.382655|4.697106|9.251549|8.846216|17.759538|8.954808|6.972605|6.576106|0.095879|0.107516|0.106583|0.098918|0.107526|0.500000| |6.884194|6.761585|6.372147|5.493458|3.136050|2.906689|4.516534|4.216260|5.727782|8.711510|17.692294|9.209970|0.138002|0.194657|0.217641|0.079054|0.069589|0.145052|0.500000| |4.047889|4.730046|5.215856|5.191078|3.073938|3.077965|5.116683|4.535608|6.551732|6.924714|9.067087|17.710336|0.093057|0.121387|0.106148|0.074933|0.074464|0.205945|0.173912|0.500000| |4.001695|4.166253|4.504105|4.255330|2.571313|2.514936|3.990833|3.475947|4.663229|5.508352|9.113596|17.724411|0.090905|0.122742|0.112540|0.064604|0.061866|0.137344|0.220757|0.289029|0.500000| 508.790598 -2500.407564 895.815119 -69.837139 -1165.638986 656.294226 -509.344760 2.001089 4037FFFFFFFFFFEC 41B5260301FFFFFD 41501CF619E79E78 40955C0000000000 4014000000000000 41677A9020000001