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39.9374 24.9341 1.6173 39.1096 7.4257 1.9858 3.3280 2.5402 0.5637 0.9989 0.6776 2.2356 0.9155 0.8117 2.1832 3.9711 4.0485 4.2329 3.5392 4.7897 3.2396 3.8981 2.1195 4.6502 14.2996 12.9748 1.9106 9.1138 1.8872 7.0954 6.1815 2.9221 11.7077 2.6063 9.0060 7.3922 0.8642 5.2762 3.7983 10.6317 0.8942 4.3956 7.7961 6.7034 3.4911 10.6970 1.9668 4.4469 9.8601 15.2633 4.0595 11.5462 34.9752 6.6601 7.0128 4.1916 18.6458 4.7897 4.5603 6.0822 11.5481 17.7510 32.8533 35.5945 13.5517 17.3839 13.5050 9.0192 95.4753 71.3227 175.2972 82.9298 39.5706 84.6563 109.8933 122.9908 117.7927 97.1856 62.7004 49.7419 79.8187 85.9009 53.8718 38.7946 15.1666 145.1761 61.6299 77.6705 0.7388 0.7359 0.7483 0.7335 0.7346 0.6880 0.7478 0.7433 0.3735 0.6908 0.5149 0.1105 0.4613 0.1763 0.1651 0.7391 0.7471 0.7452 0.4625 0.5732 0.3503 0.1267 0.7307 0.5834 0.5190 0.7363 0.5013 0.6989 0.6682 0.7485 0.7443 0.6816 0.6626 0.7444 0.3866 0.7500 0.7485 0.7462 0.7253 0.5651 0.5565 0.7385 0.6148 0.7426 0.6696 0.3327 0.3559 0.6879 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1677.81716 2379.08371 3381.79832 0.99986 0.01603 -0.00391 -0.01604 0.99987 -0.00226 0.00387 0.00233 0.99999 1 0.05162 0.03641 0.02561 1.07565 0.75859 0.53366 76.95 97.25 124.26 192.50 223.29 236.59 284.76 321.04 410.46 454.18 495.16 536.62 552.71 614.10 666.86 712.87 830.12 1018.91 1083.75 1098.59 1152.19 1244.66 1252.29 1302.44 1367.06 1423.55 1442.55 1474.12 1510.26 1523.10 1559.83 1589.78 1617.64 1627.70 1658.29 1682.98 1706.19 1713.88 1726.47 1760.65 1784.84 1830.20 1913.79 1935.39 1965.70 1999.69 2052.76 2077.96 2090.91 2100.94 2110.42 2129.23 2143.54 2166.26 2238.49 2252.16 2254.17 2339.14 2340.25 2357.38 2364.53 2369.31 2378.63 2408.91 2686.58 2736.02 4592.79 4599.45 4608.37 4614.75 4655.57 4657.65 4659.04 4685.24 4705.28 4707.29 4717.65 4766.66 4779.38 4785.94 4791.80 4801.05 4872.18 4905.25 0.288653 0.300794 0.301738 0.250141 -464.537426 -464.525286 -464.524342 -464.575939 1.730572D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC=CC12C(CCC1C)C2C=C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 29.232526 35.505224 16.438842 25.744035 6 6 6 |36.858105| |12.675205|36.858105| |7.601442|14.424371|36.858105| |4.868075|7.602642|12.728191|36.858105| |3.845266|5.258977|7.269619|12.681289|36.858105| |3.046163|3.878605|5.039061|7.709854|12.561444|36.858105| |3.035311|3.879981|4.984165|7.708068|7.794867|12.334142|36.858105| |3.875556|5.287401|7.311143|12.345022|7.734691|7.639091|12.266071|36.858105| |3.843098|4.788570|6.509164|7.446168|5.430155|5.514519|7.490937|12.427055|36.858105| |4.171903|6.137895|7.377027|12.582256|12.626319|7.270296|6.376783|7.279749|4.818489|36.858105| |3.346531|4.519974|4.929563|7.117471|7.134724|6.010188|5.956169|6.058490|4.087865|12.817333|36.858105| |3.076103|3.954998|3.990439|4.994439|5.023737|4.332776|4.234067|4.330150|3.232270|7.706253|14.420766|36.858105| |17.565861|8.851114|7.161727|4.583235|3.721579|3.010188|2.980569|3.758842|3.946331|3.777985|3.026531|2.743915|0.500000| |17.522900|8.868720|5.924239|4.200566|3.548283|2.809475|2.727788|3.330717|3.224724|3.879058|3.157458|2.995104|0.301003|0.500000| |17.524252|8.874903|5.923832|4.203755|3.319274|2.736336|2.810866|3.585574|3.613106|3.658873|3.093272|2.889209|0.300984|0.302904|0.500000| |8.655734|17.657545|9.197693|6.987480|5.014406|3.742548|3.782467|5.016466|4.249959|6.672736|5.177891|4.702145|0.171232|0.206448|0.206733|0.500000| |7.015532|9.211095|17.642825|8.680329|6.239482|4.721137|4.607381|6.326846|6.736864|5.521595|3.979458|3.299348|0.219072|0.152303|0.152436|0.174913|0.500000| |3.868573|5.032139|6.669349|8.474947|17.684698|8.543147|5.585467|5.601643|4.529611|8.638984|5.467172|4.307610|0.106081|0.102058|0.090549|0.129404|0.171266|0.500000| 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