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1.7168 1.6311 1.6479 1.7417 1.7922 2.3738 27.4401 6.2849 6.3082 6.5807 6.6385 6.8990 6.9066 7.0376 7.0166 7.0577 7.0456 7.0879 7.2279 7.1516 7.1890 8.6573 1.8486 0.7935 0.3213 1.1436 0.1285 0.6337 0.3026 1.1986 6.8293 0.2826 0.3455 0.4323 7.3553 2.2901 10.4221 2.7157 7.7829 21.4106 1.9941 2.3253 1.7305 8.9141 62.4473 5.6311 23.9230 3.4399 11.2998 8.0514 2.4722 7.8336 8.2020 0.8943 55.1949 25.4461 39.7962 78.6796 0.1659 0.3354 3.6570 0.1667 7.3390 15.4109 1.8627 7.8856 8.4688 13.9566 0.5153 16.9354 26.5615 6.7966 5.3439 3.1591 9.7127 3.3922 3.3422 0.0019 5.4075 1.1868 18.9856 102.7963 43.7716 38.3727 16.1993 27.0160 17.9968 61.9242 19.5754 17.1772 17.0218 68.0653 14.2985 28.1593 36.7278 35.4738 2.3639 0.5964 0.2723 0.6542 1.5763 0.5250 0.6699 0.7282 1.4719 0.8400 8.2269 0.7627 0.4362 1.8279 3.9701 1.8573 0.9622 0.9216 14.8151 4.2189 12.3528 4.7035 11.4698 2.1535 25.6660 4.5131 7.0941 7.4675 3.6501 7.2392 2.1454 18.3750 4.2086 3.9714 7.4799 6.8459 15.3536 9.1474 0.2210 3.6903 0.0543 4.3182 6.7996 1.1561 9.6892 5.2268 2.9268 7.7826 3.9227 3.7607 2.6807 2.9304 2.6823 11.9568 8.2328 9.9867 14.8598 18.7049 6.6168 9.8441 71.6599 3.3235 256.4293 52.7037 96.3201 58.0336 134.7233 47.6311 23.8166 96.4715 154.1384 26.4321 120.5196 62.4831 133.3326 81.3833 0.7489 0.7457 0.4207 0.7494 0.7431 0.7496 0.7458 0.5996 0.2439 0.1468 0.7492 0.7426 0.7218 0.7498 0.7482 0.7420 0.6372 0.5258 0.2887 0.7498 0.3201 0.5590 0.5778 0.3874 0.3189 0.5501 0.7421 0.3635 0.7476 0.1126 0.0643 0.6642 0.2384 0.6056 0.4704 0.2617 0.7497 0.7478 0.7316 0.7488 0.5647 0.5583 0.3499 0.4525 0.1707 0.5064 0.7331 0.3496 0.7347 0.7497 0.7475 0.7500 0.4862 0.7500 0.7499 0.7500 0.7183 0.7362 0.7003 0.3636 0.7385 0.0582 0.1278 0.1942 0.7481 0.7376 0.6949 0.7500 0.6133 0.2696 0.7472 0.5742 0.0624 0.2003 0.3253 0.8564 0.8543 0.5922 0.8567 0.8526 0.8569 0.8544 0.7497 0.3921 0.2561 0.8566 0.8523 0.8384 0.8570 0.8560 0.8519 0.7784 0.6892 0.4481 0.8570 0.4849 0.7171 0.7324 0.5584 0.4836 0.7098 0.8519 0.5331 0.8556 0.2024 0.1208 0.7982 0.3850 0.7543 0.6398 0.4148 0.8569 0.8557 0.8450 0.8564 0.7218 0.7166 0.5185 0.6231 0.2916 0.6723 0.8460 0.5180 0.8471 0.8569 0.8555 0.8571 0.6543 0.8571 0.8571 0.8571 0.8361 0.8481 0.8237 0.5333 0.8496 0.1099 0.2266 0.3253 0.8559 0.8490 0.8200 0.8571 0.7603 0.4247 0.8553 0.7295 0.1174 0.3337 0.4910 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 6 6 7 7 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 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 1.00783 1.00783 1.00783 1.00783 797.39246 3755.53329 3950.26241 0.99998 -0.00490 0.00409 0.00493 0.99995 -0.00837 -0.00404 0.00839 0.99996 1 0.10862 0.02306 0.02193 2.26330 0.48056 0.45687 37.62 123.88 160.68 226.93 249.36 251.59 354.32 460.68 487.86 495.56 612.32 726.81 783.47 848.07 876.33 962.49 1059.91 1217.08 1282.16 1299.99 1310.33 1340.71 1355.90 1374.26 1430.63 1499.75 1536.38 1558.28 1608.08 1616.42 1632.54 1661.42 1687.93 1723.78 1732.06 1774.37 1788.51 1810.78 1848.48 1868.58 1890.19 1926.22 1957.11 1997.43 2006.20 2036.59 2071.91 2093.21 2164.85 2181.15 2253.20 2266.97 2325.96 2333.86 2343.12 2352.24 2365.77 2366.92 2391.48 2862.37 4610.86 4615.95 4665.80 4686.51 4688.47 4690.76 4729.42 4733.30 4753.21 4760.63 4783.48 4787.79 4799.20 4806.15 5317.63 0.253808 0.264501 0.265446 0.216235 -512.504614 -512.493920 -512.492976 -512.542187 1.650545D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1C(C)N1N=C1CC2CC1N2 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 44.861406 19.061839 15.650413 23.742211 10 6 7 7 3 |36.858105| |12.626447|36.858105| |7.186714|12.934617|36.858105| |5.908637|7.188334|12.626178|36.858105| |7.514282|13.088255|13.095116|7.516543|53.358707| |5.208841|8.001634|8.004643|5.209922|18.338303|53.358707| |4.269070|5.572633|5.542032|4.238370|11.650356|20.752218|36.858105| |3.959212|4.591060|4.554734|3.908030|9.110956|10.195579|12.495791|36.858105| |3.056061|3.469630|3.450683|3.027482|6.138251|7.351739|8.352994|12.345715|36.858105| |3.055570|3.500791|3.314770|2.797846|5.843937|7.503079|8.077653|7.902493|12.359949|36.858105| |3.251111|3.996044|3.985522|3.238282|7.024704|10.532599|12.599289|8.103627|9.580803|12.325542|36.858105| |2.820750|3.327913|3.471331|3.019004|5.854665|7.532614|8.151187|7.980928|12.853055|9.239494|12.835801|53.358707| |17.537872|8.876613|6.040465|5.311254|7.572165|5.773389|3.517044|3.244351|2.616121|2.640132|2.810708|3.353350|0.500000| |17.545031|8.896925|5.468010|4.526678|8.716412|6.714134|4.249648|4.019405|3.146812|3.229503|3.300124|3.848893|0.301244|0.500000| |17.604999|8.824848|6.709256|6.490576|9.583051|6.437827|4.072268|4.027583|3.055970|2.937874|3.095243|3.790358|0.300831|0.302038|0.500000| |8.710402|17.684473|8.850639|5.413406|12.156480|10.598983|5.348329|4.169370|3.327355|3.531497|4.066557|4.435611|0.206827|0.210571|0.171766|0.500000| |5.412559|8.850357|17.685029|8.709210|12.161356|10.605031|5.305233|4.126030|3.300738|3.240090|4.048869|4.739809|0.136198|0.123340|0.136917|0.224432|0.500000| |6.487994|6.709516|8.824901|17.604750|9.588934|6.440752|4.054725|3.990718|3.036569|2.767467|3.088265|3.971896|0.156216|0.137027|0.229100|0.136916|0.171760|0.500000| |4.525634|5.467675|8.896967|17.545199|8.714690|6.713818|4.200057|3.933218|3.096458|2.786558|3.277925|4.309955|0.113669|0.103176|0.137006|0.123343|0.210627|0.302048|0.500000| |5.314852|6.044290|8.875975|17.538073|7.574637|5.774039|3.497571|3.212613|2.595861|2.449470|2.801165|3.552023|0.146119|0.113735|0.156429|0.136257|0.206697|0.300830|0.301246|0.500000| |3.827311|4.386614|4.682211|4.288549|8.824767|8.788861|8.741353|17.569561|8.631832|5.627610|6.153616|9.339855|0.087944|0.103869|0.112647|0.106987|0.116108|0.123250|0.124871|0.095757|0.500000| |4.380566|4.751283|4.377700|3.796361|8.843263|8.783547|8.728792|17.583976|8.568682|6.827971|6.117586|7.723507|0.097420|0.129039|0.125153|0.118121|0.106585|0.111938|0.102192|0.087538|0.301459|0.500000| |2.726753|2.986410|2.977484|2.711614|5.089988|5.705029|5.748157|8.422892|17.632336|8.249122|6.302491|11.766147|0.065661|0.078212|0.077001|0.079075|0.078732|0.076712|0.077450|0.065352|0.199292|0.195005|0.500000| |2.616185|2.947185|2.822816|2.433682|4.731528|5.876200|5.698044|5.607976|8.677690|17.634381|8.694911|10.744797|0.064186|0.076567|0.070014|0.083476|0.077845|0.066669|0.067799|0.060209|0.123283|0.139354|0.200066|0.500000| 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