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0.8467 0.6409 0.5410 0.6562 0.8385 0.8457 0.5895 0.0745 0.5537 0.4631 0.8465 0.0546 0.6795 0.5435 0.5040 0.7602 0.8527 0.8561 0.3145 0.8239 0.8163 0.8255 0.7192 0.8553 0.6256 0.8514 0.8397 0.8531 0.8492 0.6944 0.8270 0.8063 0.5640 0.4539 0.8477 0.6953 0.6485 0.8265 0.5216 0.5751 0.5191 0.8297 0.8261 0.8571 0.7391 0.7245 0.8571 0.7833 0.8354 0.8444 0.8280 0.7363 0.2509 0.4120 0.1133 0.3621 0.5043 0.1714 0.8568 0.8418 0.8548 0.4406 0.8515 0.8143 0.4797 0.4095 0.8419 0.6492 0.3042 0.2096 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 1062.71523 2580.94981 2906.39991 0.99997 -0.00746 0.00034 0.00746 0.99997 0.00205 -0.00036 -0.00205 1.00000 1 0.08150 0.03356 0.02980 1.69824 0.69925 0.62095 70.20 184.21 209.04 250.13 308.46 380.63 426.34 509.79 534.49 554.44 597.86 640.05 724.57 735.47 785.94 971.69 1014.81 1067.92 1116.55 1139.92 1160.31 1268.32 1283.78 1318.48 1429.63 1450.95 1484.17 1522.21 1546.49 1553.30 1558.74 1579.18 1612.83 1637.33 1650.75 1702.97 1736.62 1759.16 1772.47 1800.81 1862.10 1876.70 1943.11 1972.82 2076.97 2084.24 2092.16 2109.18 2128.15 2153.40 2171.57 2206.61 2249.54 2254.84 2339.23 2358.37 2365.25 2367.91 2378.47 2612.02 2687.15 2747.33 4592.98 4604.54 4610.21 4631.65 4659.57 4679.72 4689.69 4698.33 4705.32 4715.16 4746.34 4808.80 4836.99 4845.96 4875.08 4894.59 0.265510 0.275987 0.276931 0.229610 -463.397676 -463.387199 -463.386255 -463.433576 1.587154D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC=CC12C=CC(CC1C)C=C2 RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 21.802248 36.691896 16.867457 23.807128 8 6 8 |36.858105| |12.667695|36.858105| |7.615150|14.435089|36.858105| |4.834801|7.486430|12.611674|36.858105| |4.199486|6.269612|7.384659|12.492294|36.858105| |3.264629|4.397013|5.086524|7.960934|14.453225|36.858105| |2.946711|3.805092|4.669249|7.407437|7.990886|12.548413|36.858105| |2.997616|3.804559|4.890882|7.490299|6.721802|7.790804|12.228569|36.858105| |3.839514|5.101067|7.455973|12.033841|7.694675|6.665365|7.501357|12.268287|36.858105| |3.807549|4.815081|6.230880|7.318601|6.192577|5.274250|5.145575|7.456147|12.449819|36.858105| |3.166321|4.083864|5.149764|7.922320|6.798761|7.733865|12.554110|7.761772|6.689017|4.425065|36.858105| |3.997886|5.454334|7.600667|12.434877|7.721216|6.832474|8.022340|6.719940|7.754006|4.930836|14.470261|36.858105| |17.523799|8.867415|5.929158|4.164282|3.838403|3.033022|2.699311|2.773655|3.485631|3.653249|2.802830|3.401415|0.500000| |17.524468|8.870178|5.933026|4.180179|3.755321|3.008626|2.727591|2.695349|3.308433|3.194769|2.983723|3.708716|0.302849|0.500000| 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|2.707055|3.302656|4.184909|5.774924|4.966149|5.596056|8.738559|17.557059|8.713434|5.914991|6.996672|5.881458|0.069449|0.068374|0.075746|0.087341|0.114397|0.109483|0.126820|0.210382|0.500000| |2.762790|3.433536|4.187865|5.834808|5.966639|7.111921|8.771358|17.553996|8.725815|7.498776|5.593563|4.988455|0.072819|0.068962|0.075230|0.094063|0.108106|0.132649|0.165719|0.210080|0.303062|0.500000| |3.752520|4.705260|6.921643|8.831083|5.602939|5.010216|5.941914|8.809798|17.539850|8.948355|6.100319|7.298585|0.093182|0.090278|0.109113|0.113696|0.211615|0.126054|0.109913|0.129141|0.231071|0.181146|0.500000| |3.646467|4.657836|5.533110|6.616651|6.853033|5.863202|5.138998|6.756456|8.763353|17.557923|4.172530|4.490455|0.099813|0.086009|0.097337|0.126127|0.136734|0.177507|0.139623|0.117890|0.143333|0.210810|0.173816|0.500000| 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