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10.5970 56.7580 11.7630 28.5486 0.4280 6.3066 0.7198 4.1222 2.3949 2.9488 1.1453 0.9569 4.4825 5.5293 2.1450 2.0755 2.4843 7.5784 2.0508 6.5331 0.7124 1.6509 12.8375 8.4926 4.0999 4.5927 8.4764 4.3803 0.5044 2.8833 1.9697 3.6341 7.2074 2.6269 1.8232 9.0799 6.0551 2.7632 2.2607 6.6183 5.3454 10.7605 4.0270 4.4904 0.9186 1.1510 1.3583 3.4156 12.2124 11.5098 28.7359 17.3084 24.5848 4.5967 2.8039 8.3854 3.7417 0.9644 10.3747 6.5117 4.0445 17.3567 10.5961 28.7363 9.8416 18.4933 3.0620 55.9535 23.2294 44.4237 25.5490 168.4155 46.8976 63.2628 47.1865 130.0927 25.4767 199.2623 116.6598 67.9580 58.6039 30.1368 23.3540 338.7349 141.9222 11.6685 5.9176 98.5956 0.7285 0.7494 0.7478 0.5463 0.7377 0.6134 0.7500 0.6877 0.6485 0.7077 0.6577 0.7400 0.0589 0.2413 0.7485 0.6817 0.5261 0.6346 0.2854 0.1751 0.6749 0.5592 0.3120 0.3046 0.4599 0.5281 0.6653 0.2899 0.6902 0.7286 0.0878 0.4386 0.4665 0.7347 0.7412 0.4688 0.6982 0.6118 0.7170 0.1926 0.7490 0.7386 0.6634 0.7490 0.6321 0.7277 0.4348 0.5620 0.4758 0.7345 0.6806 0.7403 0.7369 0.7429 0.2919 0.7417 0.3546 0.3649 0.4629 0.7453 0.7273 0.7021 0.6929 0.2024 0.2941 0.1537 0.7481 0.1309 0.6345 0.1989 0.3872 0.2737 0.7486 0.4353 0.3535 0.7372 0.7498 0.7030 0.3317 0.1718 0.1201 0.7440 0.7362 0.5923 0.8430 0.8568 0.8557 0.7066 0.8490 0.7603 0.8571 0.8150 0.7867 0.8288 0.7935 0.8506 0.1112 0.3888 0.8561 0.8107 0.6895 0.7764 0.4441 0.2980 0.8059 0.7173 0.4756 0.4670 0.6300 0.6912 0.7990 0.4495 0.8167 0.8430 0.1614 0.6097 0.6362 0.8471 0.8513 0.6384 0.8223 0.7592 0.8352 0.3230 0.8565 0.8496 0.7976 0.8565 0.7746 0.8424 0.6061 0.7196 0.6448 0.8469 0.8100 0.8508 0.8485 0.8525 0.4518 0.8517 0.5236 0.5347 0.6328 0.8541 0.8421 0.8250 0.8186 0.3367 0.4545 0.2665 0.8559 0.2314 0.7764 0.3318 0.5582 0.4297 0.8562 0.6066 0.5223 0.8487 0.8570 0.8256 0.4981 0.2932 0.2144 0.8532 0.8480 0.7439 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 29 30 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 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 1.00783 1.00783 1222.76112 2907.29799 3586.65045 0.99999 -0.00374 -0.00220 0.00372 0.99996 -0.00818 0.00223 0.00818 0.99996 1 0.07083 0.02979 0.02415 1.47596 0.62076 0.50318 67.13 126.94 144.43 260.54 287.81 299.58 368.93 391.60 428.55 472.87 521.80 564.14 615.53 721.09 766.48 784.49 1013.30 1022.23 1070.02 1079.69 1169.59 1189.58 1235.72 1340.12 1395.44 1420.11 1488.36 1503.32 1515.97 1537.73 1589.86 1598.94 1615.60 1648.79 1653.81 1664.85 1676.07 1718.36 1756.60 1810.24 1882.59 1910.54 1932.01 2000.33 2031.35 2057.55 2068.34 2074.51 2081.78 2101.61 2133.61 2184.79 2210.25 2217.86 2228.01 2273.89 2278.12 2301.86 2349.70 2350.30 2364.21 2376.09 2378.08 2696.82 2736.57 2736.72 4580.51 4589.69 4594.80 4604.06 4613.88 4617.77 4622.53 4627.29 4662.09 4729.28 4731.26 4754.11 4771.17 4773.53 4786.53 4794.11 4796.59 4893.07 0.291404 0.302766 0.303710 0.254064 -464.522469 -464.511107 -464.510163 -464.559809 1.665135D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: C=CC1CCC=CCCC=CC1 RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 24.771429 39.624828 15.403971 24.727699 10 6 10 |36.858105| |14.446970|36.858105| |7.573050|12.623568|36.858105| |5.455325|7.660616|12.325830|36.858105| |3.859508|4.883180|7.248903|12.301597|36.858105| |3.275893|4.139083|5.435269|7.529673|12.617229|36.858105| |2.923124|3.629649|4.595242|5.342509|7.353656|14.395843|36.858105| |2.782449|3.377432|4.292177|4.406754|5.642419|7.309537|12.592475|36.858105| |2.814184|3.326092|4.387967|4.317173|5.622985|5.833169|7.176539|12.396257|36.858105| |3.293803|3.874594|5.329421|4.629997|5.402132|4.892998|5.291666|7.176195|12.592299|36.858105| |4.194577|5.110450|7.522372|5.484825|5.580915|4.813200|4.891172|5.830255|7.307633|14.396114|36.858105| |5.299637|7.535129|12.226976|7.317966|6.282544|5.574928|5.395465|5.616901|5.639243|7.353715|12.621557|36.858105| |17.708572|9.094353|5.450322|4.362088|3.248098|2.869981|2.600598|2.472315|2.462856|2.814849|3.464776|4.269023|0.500000| |17.685668|9.084517|6.850029|5.038305|3.735860|3.080194|2.751663|2.663924|2.783954|3.321912|4.195109|4.861384|0.289140|0.500000| |9.201142|17.627087|8.649036|6.680204|4.515642|4.152814|3.703399|3.369208|3.164791|3.535174|4.482698|6.725004|0.219782|0.173798|0.500000| |7.322609|9.041205|17.532004|8.895671|6.367713|4.586352|3.956218|3.856950|4.234078|5.433510|7.627245|8.856526|0.144008|0.218826|0.173202|0.500000| |5.553162|6.864505|8.925865|17.546144|8.778579|5.668894|4.217453|3.591632|3.633312|3.916465|4.516392|5.455917|0.123749|0.149310|0.160218|0.226731|0.500000| |5.163646|7.385293|8.822778|17.516978|8.830217|7.528987|5.370700|4.198220|3.837015|3.942214|4.571016|6.322854|0.121144|0.124949|0.209985|0.175591|0.305401|0.500000| |3.731283|4.581964|7.075671|8.763495|17.661013|8.794634|6.741136|6.121622|7.152826|7.219140|6.997930|6.732544|0.086510|0.103623|0.114047|0.191655|0.193434|0.175910|0.500000| |3.448359|4.122017|5.522234|8.843150|17.524956|9.043394|5.784746|4.545275|4.624313|4.370190|4.370871|4.674622|0.082244|0.094542|0.106273|0.145118|0.231237|0.196184|0.305264|0.500000| |3.098980|3.848783|4.660968|6.620759|8.789814|17.633733|9.362997|5.434791|4.414736|3.835857|3.852024|4.522029|0.077059|0.080086|0.110568|0.109848|0.149113|0.209104|0.172782|0.220302|0.500000| |2.630940|3.208204|3.810298|4.374185|5.453352|9.375483|17.643609|8.834228|5.390673|4.163228|3.920591|4.362388|0.066461|0.068293|0.093462|0.091769|0.099963|0.128875|0.136806|0.129768|0.235957|0.500000| |2.403317|2.839719|3.450489|3.579715|4.477388|5.747083|9.143845|17.524339|9.001508|5.503446|4.481925|4.271257|0.060328|0.064236|0.079327|0.088043|0.084260|0.096586|0.131997|0.107191|0.130152|0.230629|0.500000| 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