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163.11095 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 59.7575 69.1554 93.0643 172.0934 179.4976 210.2737 242.8743 273.5225 282.4375 353.7835 363.6901 397.5297 418.3652 476.0441 509.3653 596.1957 645.5694 663.1824 686.8630 710.0591 745.6297 825.8932 856.9575 872.8288 988.1139 1009.3952 1029.7670 1052.0239 1063.0442 1067.8385 1078.2150 1098.1795 1167.8627 1197.9150 1206.9928 1221.8554 1311.8520 1334.6894 1408.1931 1416.3179 1430.0434 1464.1721 1499.2844 1521.5599 1533.1264 1569.4784 1588.0453 1618.0693 1626.3376 1636.9531 1643.7773 1832.6166 1859.1733 1884.0655 1896.3519 1923.9203 3175.6757 3189.4013 3207.0592 3212.5211 3214.3809 3278.6468 3302.7074 3329.8038 3336.7498 3373.1629 3408.0843 3809.9011 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2.2005 2.1769 9.9389 4.1363 1.5754 14.1297 5.0175 7.1211 3.6119 12.3253 28.9763 7.3961 1.8207 329.8600 45.0968 40.0452 5.2250 0.5266 2.5051 0.4210 1.5512 8.2901 1.6131 7.7784 2.4741 2.8672 32.5155 8.2312 39.3708 3.1265 36.1381 2.2704 40.1396 14.2431 19.3880 17.7967 20.3519 33.1218 0.7828 10.5538 3.3240 2.1263 0.9806 4.1841 1.5119 3.3816 3.9728 4.4149 20.8591 37.7984 59.8500 226.7229 45.2408 28.1683 32.1952 24.0377 25.0867 48.4371 38.0494 31.4834 13.0804 26.5403 13.2363 13.3295 29.7639 20.3144 3.7044 2.9485 3.9308 1.0867 2.1718 5.4707 2.9060 2.7211 3.0567 6.9252 2.0886 1.4391 3.1787 4.1255 2.9466 1.3335 3.8002 1.9373 13.7906 5.9193 6.3496 6.7630 0.6860 1.1926 1.7796 6.4568 5.2939 3.1485 4.9786 1.0608 3.9944 4.2786 1.4627 5.8285 3.4789 1.1927 7.3302 8.2670 12.2503 4.8454 4.6469 5.4539 15.3345 10.7870 11.1370 5.1172 25.0341 21.6111 5.1359 20.6514 6.4828 10.3150 14.5399 31.9908 88.9129 157.5036 72.8996 53.8635 43.3781 75.5951 159.3395 72.6419 35.4554 68.2545 171.6084 65.4266 80.1678 153.7547 78.5336 0.7007 0.7122 0.6833 0.6786 0.7330 0.6292 0.7468 0.7245 0.7434 0.2960 0.3492 0.6733 0.6557 0.7229 0.6974 0.5160 0.6711 0.6098 0.4210 0.2788 0.1496 0.3093 0.6951 0.7397 0.7499 0.6905 0.4288 0.2402 0.6877 0.2785 0.3508 0.7459 0.6598 0.3699 0.1241 0.4450 0.2877 0.6943 0.6739 0.2782 0.4641 0.7486 0.4935 0.5858 0.3627 0.5420 0.4996 0.7361 0.5542 0.7470 0.5939 0.5408 0.6061 0.5784 0.4439 0.1007 0.0529 0.1848 0.7489 0.6697 0.0694 0.7445 0.7462 0.2680 0.1840 0.3041 0.7396 0.1674 0.6421 0.8240 0.8319 0.8119 0.8085 0.8459 0.7724 0.8551 0.8403 0.8528 0.4568 0.5177 0.8047 0.7921 0.8391 0.8217 0.6808 0.8032 0.7576 0.5925 0.4360 0.2603 0.4725 0.8202 0.8504 0.8571 0.8169 0.6002 0.3874 0.8150 0.4357 0.5193 0.8544 0.7950 0.5400 0.2208 0.6160 0.4468 0.8195 0.8052 0.4353 0.6340 0.8562 0.6608 0.7388 0.5323 0.7030 0.6663 0.8480 0.7132 0.8552 0.7452 0.7020 0.7548 0.7329 0.6148 0.1829 0.1004 0.3120 0.8564 0.8022 0.1298 0.8536 0.8546 0.4228 0.3108 0.4664 0.8503 0.2867 0.7820 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 6 6 6 7 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1834.77094 1979.03870 3047.30295 0.99783 0.06586 -0.00112 -0.06587 0.99772 -0.01439 0.00017 0.01443 0.99990 1 0.04721 0.04377 0.02842 0.98363 0.91193 0.59224 85.98 99.50 133.90 247.60 258.26 302.54 349.44 393.54 406.36 509.02 523.27 571.96 601.93 684.92 732.86 857.79 928.83 954.17 988.24 1021.62 1072.79 1188.28 1232.97 1255.81 1421.68 1452.29 1481.61 1513.63 1529.48 1536.38 1551.31 1580.04 1680.29 1723.53 1736.59 1757.98 1887.46 1920.32 2026.08 2037.77 2057.51 2106.62 2157.14 2189.19 2205.83 2258.13 2284.84 2328.04 2339.94 2355.21 2365.03 2636.73 2674.94 2710.75 2728.43 2768.09 4569.09 4588.84 4614.24 4622.10 4624.78 4717.24 4751.86 4790.85 4800.84 4853.23 4903.47 5481.60 5625.04 0.226977 0.238414 0.239358 0.189519 -511.392896 -511.381459 -511.380515 -511.430354 1.671608D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN=CC(=C)CC1=CN RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 31.404550 29.518041 16.750268 24.947898 7 6 7 5 2 |36.858105| |12.496307|36.858105| |7.419099|12.572365|36.858105| |6.891387|8.009106|15.117621|53.358707| |4.613497|5.178840|8.275959|18.797377|53.358707| |3.837092|4.421076|6.668156|11.377783|20.662010|36.858105| |3.789000|4.600684|6.649234|9.216190|10.601261|12.765762|36.858105| |3.361211|3.855607|4.907578|6.916094|7.505051|7.737824|14.443890|36.858105| |3.840396|5.132625|7.389620|8.241395|8.310776|7.564921|12.581448|7.609611|36.858105| |4.843284|7.406547|12.731270|10.597442|9.132523|6.607060|7.547386|5.177768|12.515850|36.858105| |4.180761|6.103742|7.775696|7.475815|6.767660|4.789608|5.104253|3.885445|7.619782|14.344886|36.858105| |3.220848|4.286740|5.045836|5.477540|5.328932|3.998042|4.350025|3.478981|6.389544|7.847242|13.737508|53.358707| |17.540305|8.855538|5.459992|6.758954|4.979500|3.168701|3.196043|2.914972|3.300956|4.037518|3.672020|3.994839|0.500000| |17.592755|8.794855|6.703494|9.430244|6.500291|3.792019|3.534692|3.097638|3.529424|4.474024|3.983543|4.207562|0.300579|0.500000| |17.593327|8.797882|6.701576|9.488765|6.456828|4.015537|3.995285|3.666784|3.819523|4.488225|3.726827|4.017808|0.300692|0.302965|0.500000| |8.850144|17.503468|8.972039|8.374293|6.053323|3.836420|3.923982|3.295809|4.574547|6.803310|6.674707|6.304426|0.214523|0.210134|0.173035|0.500000| |8.825351|17.507646|9.003841|8.435209|6.031689|4.075262|4.589602|4.007700|5.274798|6.880041|5.664103|5.731130|0.213626|0.172759|0.209920|0.306115|0.500000| |3.188530|3.553582|4.899292|8.000245|13.085427|17.663489|8.593291|6.510572|5.830506|5.036502|4.020456|4.852740|0.075196|0.089019|0.092326|0.088642|0.092048|0.500000| |3.129525|3.409901|4.210766|6.308306|7.081439|7.055295|9.096370|17.709393|5.461519|4.191456|3.283096|4.029174|0.075731|0.081537|0.096650|0.081467|0.096499|0.181131|0.500000| |3.141186|3.626933|4.334320|5.762222|5.893241|5.516839|9.091764|17.701891|6.918255|4.711321|3.675055|4.610311|0.077637|0.079088|0.094469|0.087222|0.109244|0.134258|0.289008|0.500000| |3.665903|4.862140|6.079280|6.725397|6.406027|5.549130|8.914329|7.249909|17.500736|8.780631|6.365555|7.811624|0.090154|0.090987|0.102142|0.120504|0.150902|0.126331|0.143054|0.217239|0.500000| |3.222349|4.127312|5.572302|6.604308|7.176268|6.613544|8.991600|6.221192|17.499288|8.912184|7.157514|9.729370|0.078629|0.084579|0.088138|0.107719|0.115589|0.158990|0.132692|0.160537|0.302591|0.500000| |4.455977|6.425418|7.217794|7.134760|6.215674|4.141724|4.171408|3.307493|5.478165|9.147825|17.714007|12.560125|0.110067|0.121374|0.105479|0.223147|0.154848|0.098401|0.080184|0.086834|0.133509|0.142765|0.500000| |3.002419|3.934141|4.607213|5.100070|5.030649|3.951673|4.567086|3.727264|7.030093|7.136008|9.362109|26.031021|0.076438|0.078824|0.078213|0.113403|0.111849|0.098666|0.086486|0.103560|0.187476|0.234307|0.181793|0.500000| |3.005243|3.901215|4.276780|4.732529|4.537661|3.334617|3.561388|2.962335|4.847589|5.875172|9.440120|26.034822|0.077909|0.080552|0.075683|0.121600|0.106824|0.084008|0.071471|0.081050|0.127293|0.145266|0.233555|0.321424|0.500000| 511.080352 -2575.676189 933.345403 -71.239807 -1202.490241 690.870365 -511.619876 2.001056 400FFFFFFFFFFFF0 41A28CA05FFFFFFC 413AFB17D1745D11 40753FFFFFFFFFFF 4000000000000000 41134CA000000000