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0.7340 0.4886 0.6540 0.8526 0.8394 0.8557 0.5226 0.6243 0.7343 0.0655 0.4536 0.2915 0.8364 0.8049 0.3866 0.2319 0.7241 0.7006 0.8571 0.6632 0.7413 0.7365 0.8409 0.8559 0.8382 0.7255 0.8296 0.7530 0.5479 0.7930 0.7050 0.8413 0.8162 0.7587 0.8351 0.5054 0.6060 0.6901 0.7346 0.4323 0.4210 0.7050 0.8542 0.7776 0.5058 0.8131 0.6472 0.8563 0.8364 0.8253 0.5896 0.2714 0.7313 0.2862 0.3458 0.5957 0.1491 0.8418 0.6754 0.8528 0.0215 0.5873 0.8495 0.8482 0.4517 0.7441 0.6811 0.2462 0.2759 0.7689 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 28 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1060.52609 2900.37761 3051.70571 1.00000 -0.00262 -0.00105 0.00260 0.99983 -0.01843 0.00110 0.01843 0.99983 1 0.08167 0.02986 0.02838 1.70174 0.62224 0.59139 68.23 101.59 136.47 197.88 343.59 449.13 480.91 543.47 587.97 648.16 693.68 724.90 772.98 804.54 957.64 979.50 1088.78 1153.51 1195.02 1267.57 1288.37 1365.61 1394.29 1430.03 1450.60 1472.18 1506.65 1523.27 1540.84 1554.57 1580.12 1607.58 1649.19 1666.33 1702.37 1736.13 1749.77 1816.16 1828.39 1869.47 1923.90 1943.43 1954.55 2052.95 2062.83 2090.17 2113.23 2125.41 2149.31 2156.18 2167.05 2199.60 2225.07 2231.23 2289.64 2337.67 2338.57 2350.13 2374.60 2692.64 2708.98 2734.12 4554.85 4566.96 4593.75 4604.03 4616.10 4621.98 4635.94 4647.50 4648.02 4667.18 4775.33 4784.50 4791.16 4795.50 4824.81 4895.86 0.267868 0.277954 0.278898 0.231438 -463.416672 -463.406587 -463.405643 -463.453103 1.591816D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: C=CCC1=CC2CC(CC=C2)C1 RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 20.576013 18.330839 38.063961 24.304453 9 6 9 |36.858105| |14.444850|36.858105| |7.577102|12.619793|36.858105| |5.312185|7.556120|12.566280|36.858105| |4.054498|5.470731|7.670588|14.413679|36.858105| |3.206269|3.982805|4.884425|7.655490|12.558896|36.858105| |3.071824|3.628510|4.410517|6.726281|7.652187|12.435172|36.858105| |3.592705|4.175039|4.811567|7.367751|6.590519|7.696617|12.447981|36.858105| |3.357013|3.855379|4.025523|5.560388|5.357815|6.474610|7.591100|12.333907|36.858105| |3.134621|3.720828|3.867966|5.265098|5.828428|7.696232|6.785772|7.419510|12.616750|36.858105| |3.066718|3.754647|4.132662|5.806567|7.675493|12.550628|7.660566|6.584136|7.640009|14.443084|36.858105| |4.918895|5.962441|7.403508|12.566718|7.675331|6.493456|7.601998|12.347779|7.331179|5.582893|5.359530|36.858105| |17.686899|9.082911|6.856057|4.886145|3.722679|2.996524|2.966693|3.457325|3.122694|2.849087|2.795340|4.748072|0.500000| |17.709510|9.096505|5.452155|4.267056|3.458697|2.849555|2.724540|3.175726|3.101529|2.932090|2.821015|4.075328|0.289102|0.500000| 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