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0.6836 0.6293 0.8062 0.5106 0.5914 0.6752 0.7344 0.8277 0.8067 0.7674 0.3187 0.7722 0.8532 0.8136 0.8452 0.7198 0.2613 0.6340 0.3859 0.8180 0.6994 0.7727 0.8406 0.5921 0.6288 0.8022 0.4729 0.5457 0.7528 0.8419 0.2731 0.6166 0.4936 0.5926 0.8441 0.5749 0.3257 0.4362 0.5481 0.6495 0.3931 0.5019 0.7933 0.5967 0.7772 0.6283 0.8112 0.8568 0.7297 0.7308 0.8139 0.5388 0.6389 0.4922 0.4556 0.4866 0.5020 0.5284 0.1691 0.2565 0.0377 0.7565 0.1208 0.8367 0.7957 0.8563 0.6164 0.8512 0.7821 0.2556 0.4768 0.8383 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 933.68889 3161.13757 3966.59431 1.00000 -0.00185 0.00159 0.00185 1.00000 -0.00060 -0.00159 0.00060 1.00000 1 0.09277 0.02740 0.02184 1.93291 0.57092 0.45499 88.60 136.63 210.73 242.75 268.65 284.27 325.57 391.10 443.19 496.51 628.16 640.46 701.43 785.63 830.57 872.84 883.37 945.44 1056.07 1151.33 1171.69 1290.87 1336.29 1418.79 1432.56 1439.40 1469.22 1490.02 1519.22 1534.88 1600.35 1600.76 1643.49 1689.29 1691.22 1718.71 1746.14 1809.24 1855.18 1899.05 1923.01 1972.13 2014.68 2028.64 2071.19 2099.30 2143.86 2165.45 2185.02 2247.60 2256.32 2285.96 2337.36 2343.15 2347.91 2352.50 2359.08 2371.46 2376.35 2564.92 2679.12 2763.94 4554.63 4559.60 4582.90 4590.00 4609.93 4614.70 4637.62 4644.57 4679.30 4684.80 4689.16 4706.57 4730.45 4814.30 4897.09 4924.92 0.265298 0.276289 0.277233 0.228601 -463.428232 -463.417242 -463.416298 -463.464930 1.631125D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC(=C)C1=CC2=C(C)CCC2C1 RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 24.289319 42.894493 10.397783 22.126830 8 6 8 |36.858105| |12.608780|36.858105| |7.710793|14.356444|36.858105| |7.456691|12.909777|7.788522|36.858105| |6.415677|7.606157|5.164000|14.235769|36.858105| |4.317580|5.114541|4.039848|8.315142|13.035293|36.858105| |3.431118|3.823411|3.183568|5.327019|7.303261|14.384561|36.858105| |3.139841|3.267641|2.735329|4.160239|5.638158|7.476476|12.711407|36.858105| |2.842883|3.245394|2.861454|4.326955|5.049592|8.205889|12.504934|7.204556|36.858105| |3.041622|3.695717|3.349450|5.081838|5.274296|8.044585|7.894343|4.969529|12.295815|36.858105| |3.881147|4.992583|4.284467|7.951008|7.965996|12.645769|8.060531|4.974113|7.900051|12.417734|36.858105| |4.773308|7.212796|6.339893|12.448968|8.036988|7.977557|5.385850|3.915958|5.001447|7.037111|12.382865|36.858105| |17.541522|8.841426|5.997814|6.673060|6.478506|4.371454|3.572468|3.380650|2.892620|3.018441|3.734411|4.409842|0.500000| |17.544468|8.842751|5.957376|6.726240|6.447708|4.358254|3.475504|3.214005|2.847323|2.979674|3.839005|4.440910|0.302279|0.500000| 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|3.513921|3.505294|2.860691|4.363556|6.202826|6.973829|8.858624|17.569783|5.362810|4.206777|4.537139|3.819229|0.107940|0.101066|0.081841|0.075550|0.070605|0.191654|0.301008|0.301386|0.500000| |2.601265|2.920053|2.601139|3.771725|4.345760|6.476458|8.776117|6.174230|17.469483|8.678832|6.510277|4.285082|0.072587|0.073743|0.063249|0.074513|0.063117|0.105136|0.150509|0.175591|0.131771|0.500000| |2.560909|2.873457|2.577395|3.664599|4.180158|6.001926|8.738844|6.686223|17.522484|8.639448|5.703900|4.146463|0.073427|0.070476|0.062506|0.073969|0.062724|0.102195|0.194297|0.167968|0.137192|0.303380|0.500000| |2.694757|3.245605|3.045603|4.214966|4.211445|5.749189|5.686689|4.016590|8.613812|17.558135|8.622538|5.809044|0.073264|0.073821|0.066359|0.092625|0.072290|0.096166|0.104936|0.103864|0.096243|0.217337|0.191958|0.500000| 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