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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 1181.83565 2562.92100 3068.24779 1.00000 -0.00265 -0.00167 0.00264 0.99997 -0.00785 0.00169 0.00784 0.99997 1 0.07329 0.03380 0.02823 1.52707 0.70417 0.58820 107.49 151.08 206.85 224.51 314.07 335.04 389.16 424.14 501.57 538.00 558.85 606.90 661.86 685.89 759.40 829.37 974.53 1069.16 1118.18 1156.37 1231.46 1268.85 1328.67 1358.28 1394.12 1425.03 1457.96 1468.84 1513.51 1559.22 1577.35 1599.21 1619.43 1625.80 1681.25 1702.32 1718.30 1737.21 1749.21 1810.26 1843.69 1883.75 1902.38 1918.48 1955.44 2043.14 2058.33 2090.85 2101.95 2109.43 2142.61 2149.04 2171.26 2188.84 2233.85 2252.88 2254.40 2339.36 2350.42 2356.94 2358.48 2363.48 2371.94 2391.32 2696.79 2745.79 4570.92 4591.88 4603.42 4609.91 4619.07 4627.85 4629.06 4657.96 4659.40 4681.04 4685.47 4694.32 4703.49 4713.14 4735.87 4785.27 4806.39 4823.02 0.291206 0.302077 0.303021 0.255044 -464.573527 -464.562655 -464.561711 -464.609688 1.609156D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC=CC12CC(CC1C)CC=C2 RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 23.820573 36.928967 16.557702 24.421545 8 6 8 |36.858105| |12.668250|36.858105| |7.609951|14.435098|36.858105| |4.839672|7.510518|12.619818|36.858105| |4.221835|6.327603|7.358949|12.403437|36.858105| |3.191510|4.263426|5.020634|8.037382|12.428371|36.858105| |3.101749|4.026480|4.993625|7.785876|7.922079|12.309282|36.858105| |3.865886|5.209536|7.386812|12.159989|7.902774|7.635496|12.230094|36.858105| |4.005333|5.115652|6.435276|7.303830|5.898528|5.327964|7.439995|12.441605|36.858105| |2.883245|3.699556|4.363723|6.463430|7.622843|12.415576|7.445023|5.690587|4.031074|36.858105| |3.192410|4.102760|5.152504|7.615185|6.796027|7.610095|6.177317|5.970464|4.067509|12.633255|36.858105| |3.973898|5.377706|7.698064|12.467631|7.713199|6.863290|6.273147|7.639342|4.928472|7.691800|14.427452|36.858105| |17.564788|8.848010|7.172968|4.573632|3.771207|2.975407|2.984818|3.802785|3.941842|2.739796|3.104990|3.910498|0.500000| |17.523041|8.867086|5.926512|4.173930|3.825420|2.959260|2.913464|3.553193|3.892903|2.622654|2.810543|3.387113|0.301055|0.500000| |17.522988|8.868097|5.929727|4.180602|3.816580|2.937935|2.776854|3.318397|3.325841|2.731790|3.025829|3.656177|0.301040|0.302839|0.500000| |8.676019|17.673526|9.173774|6.851572|7.170695|4.550540|4.040486|4.826812|4.723510|3.837614|4.023868|4.946185|0.171434|0.207001|0.207073|0.500000| |7.046538|9.228493|17.612718|8.692707|5.378590|4.180860|4.409426|6.598876|5.955149|3.820076|4.661029|6.876147|0.220485|0.152758|0.152996|0.174817|0.500000| |4.238938|6.211709|6.493723|8.674238|17.560942|8.665343|5.626214|5.601366|4.490186|7.129556|6.567821|7.019039|0.102905|0.104954|0.111686|0.209601|0.134670|0.500000| |4.359453|6.455583|6.709692|8.755672|17.544439|8.779045|6.939597|7.044040|6.382454|5.531180|4.920734|5.549087|0.105456|0.114970|0.107279|0.218629|0.137848|0.301327|0.500000| |2.860484|3.686528|4.074216|5.690461|8.702998|17.554101|8.708203|5.645521|4.539234|8.854803|5.554924|4.969884|0.073494|0.075385|0.074063|0.112547|0.095959|0.198225|0.215145|0.500000| |2.722429|3.394474|4.170595|6.009916|5.755728|8.687020|17.559848|8.637239|5.768526|7.247045|6.136325|5.744982|0.074149|0.070899|0.068686|0.093203|0.107725|0.126460|0.139495|0.191223|0.500000| |2.906734|3.672141|4.303512|5.905380|6.463378|8.769547|17.545842|8.737749|7.525678|5.563588|4.604892|4.691034|0.077227|0.077988|0.072154|0.104239|0.106441|0.133533|0.182400|0.225387|0.303975|0.500000| |3.545791|4.487132|6.342050|8.741357|5.736558|5.862606|8.720362|17.552197|8.952135|5.107499|5.837556|7.477341|0.100900|0.089766|0.085525|0.111991|0.180209|0.125681|0.140971|0.126224|0.226378|0.183244|0.500000| 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