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0.8558 0.6507 0.4148 0.5281 0.7625 0.8555 0.8570 0.3240 0.8420 0.2877 0.6792 0.7288 0.3189 0.3253 0.3105 0.4339 0.6817 0.2024 0.8177 0.8137 0.8069 0.8452 0.4639 0.8421 0.8280 0.8570 0.4147 0.8534 0.8114 0.8546 0.6802 0.6596 0.8506 0.7495 0.8316 0.8566 0.5100 0.8563 0.5288 0.8166 0.6349 0.8452 0.8417 0.5379 0.8553 0.7323 0.5623 0.8082 0.8325 0.7663 0.8174 0.3168 0.2880 0.3447 0.4249 0.3772 0.3212 0.8571 0.2300 0.1929 0.8568 0.8571 0.8220 0.6789 0.7781 0.2501 0.3055 0.7516 0.2716 0.7416 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 1458.86209 1950.16117 2719.97242 0.99998 -0.00561 0.00117 0.00563 0.99975 -0.02166 -0.00105 0.02166 0.99976 1 0.05937 0.04441 0.03184 1.23709 0.92543 0.66351 92.50 123.41 233.84 278.30 311.95 422.56 442.38 493.39 590.10 646.03 683.65 699.10 788.58 828.82 901.94 946.61 1086.23 1128.15 1191.43 1209.74 1269.30 1286.20 1325.79 1413.63 1433.29 1447.38 1505.94 1540.18 1550.12 1570.94 1593.09 1610.83 1638.81 1668.21 1680.19 1731.10 1732.70 1753.81 1793.43 1826.97 1876.39 1895.17 1946.64 1990.72 2013.28 2055.76 2078.48 2105.59 2143.74 2150.71 2161.85 2172.34 2199.68 2244.38 2294.03 2345.46 2368.03 2374.08 2391.60 2621.43 2685.89 2696.26 4562.44 4581.47 4594.07 4611.43 4633.63 4655.25 4658.67 4673.72 4709.97 4774.39 4785.32 4795.57 4824.05 4842.57 4882.47 4894.88 0.267219 0.277231 0.278175 0.231691 -463.394944 -463.384932 -463.383988 -463.430472 1.559081D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: C=CCC12CCC=CC1CC=C2 RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 31.275164 26.598987 16.525388 23.955512 9 6 9 |36.858105| |14.439935|36.858105| |7.589643|12.637208|36.858105| |5.317456|7.413317|12.223013|36.858105| |4.386946|6.080643|7.473739|12.420221|36.858105| |3.709974|4.981757|6.249477|7.516192|12.288783|36.858105| |3.359960|4.288391|5.877841|6.712200|7.357366|12.553183|36.858105| |3.426069|4.243857|6.233768|7.540352|6.491939|7.587845|14.405193|36.858105| |3.909188|4.837478|7.361667|12.321800|7.739738|6.568928|7.824937|12.664424|36.858105| |3.833340|4.338109|6.093516|7.822478|5.080916|4.342436|4.955765|7.090156|12.418895|36.858105| |4.370628|4.780902|6.035964|8.128797|5.208839|4.004416|4.067708|5.035925|8.170600|12.530846|36.858105| |5.299656|6.259734|7.659709|12.518734|7.214682|4.816016|4.454250|5.114086|8.162067|8.069615|14.398889|36.858105| |17.705937|9.093351|5.457101|4.255754|3.790350|3.263648|2.915618|2.913723|3.253959|3.178536|3.618577|4.314771|0.500000| |17.691022|9.083204|6.871124|4.951331|3.885582|3.338486|3.171748|3.359625|3.878993|4.066427|4.649357|5.220300|0.289087|0.500000| |9.233808|17.657332|8.615082|6.436816|6.420700|5.344707|4.238568|3.944879|4.320795|3.715214|4.043139|5.301844|0.220776|0.174144|0.500000| |5.947294|8.989275|17.576488|8.736969|6.932654|7.195225|7.146209|6.905481|6.652933|5.204539|4.727646|5.550171|0.129127|0.149727|0.210407|0.500000| |7.278907|8.987662|17.575111|8.786754|5.486107|4.813474|4.983002|5.768411|6.907426|6.898590|6.558949|7.139125|0.143453|0.217299|0.172562|0.304510|0.500000| |3.664161|4.670803|5.474043|8.890971|17.543989|8.780864|6.221026|5.794348|7.154282|4.880546|5.105345|6.743840|0.090389|0.092770|0.134965|0.140790|0.123499|0.500000| |4.774041|6.727057|6.775168|8.695450|17.548972|8.786810|5.491662|4.833193|5.536409|4.160529|4.513642|6.345476|0.118280|0.111721|0.224436|0.171863|0.138224|0.304514|0.500000| |3.131834|3.992518|4.636605|5.552823|8.790631|17.515355|8.913204|5.904560|5.190302|3.665845|3.437839|4.032803|0.078904|0.078832|0.121206|0.142119|0.105214|0.224799|0.201116|0.500000| |3.954740|5.424736|6.320096|6.288788|8.754646|17.498918|8.978888|5.979074|5.207067|3.780765|3.556107|4.263680|0.097610|0.096351|0.171143|0.220637|0.132824|0.175203|0.224455|0.306169|0.500000| |2.948625|3.637722|4.655703|4.896668|5.359444|8.613886|17.669173|9.145784|5.555807|4.010651|3.337997|3.564528|0.072531|0.077721|0.101316|0.159332|0.114373|0.132054|0.122113|0.209612|0.210290|0.500000| |3.027784|3.584156|4.973296|5.479997|4.749423|5.457041|9.115375|17.679732|8.467059|6.432120|4.412077|4.208993|0.072398|0.084410|0.092079|0.152610|0.137959|0.122676|0.105524|0.128340|0.129611|0.219270|0.500000| |3.385523|4.079269|5.481750|9.051957|7.509779|6.139189|6.764124|9.123802|17.504459|9.171215|7.350148|7.386710|0.080885|0.092381|0.105759|0.139884|0.140887|0.233180|0.149094|0.147249|0.130503|0.139835|0.190035|0.500000| 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