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0.4282 0.6751 0.5444 0.5568 0.4024 0.6599 0.2934 0.8571 0.3774 0.7283 0.4166 0.6752 0.7437 0.8414 0.2105 0.0812 0.7715 0.7573 0.6824 0.6568 0.5236 0.8566 0.8470 0.7424 0.6766 0.8130 0.8516 0.8437 0.8433 0.8374 0.4052 0.5259 0.5621 0.6570 0.8545 0.7453 0.8364 0.6161 0.3811 0.7272 0.2623 0.4894 0.8539 0.7925 0.3821 0.7163 0.4785 0.8566 0.7810 0.7816 0.8386 0.2828 0.3353 0.3959 0.1226 0.7803 0.7165 0.1399 0.8568 0.8256 0.8569 0.5408 0.6464 0.4413 0.2349 0.3089 0.4757 0.8295 0.3382 0.6014 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 1425.81489 2373.57160 3094.04816 0.99997 0.00700 0.00296 -0.00703 0.99992 0.01095 -0.00288 -0.01097 0.99994 1 0.06075 0.03649 0.02799 1.26576 0.76035 0.58329 88.71 130.31 194.21 212.16 277.61 310.05 377.05 404.59 520.89 541.39 579.93 589.60 697.74 751.04 794.78 1010.59 1093.47 1114.72 1190.63 1244.86 1289.61 1293.50 1304.34 1373.85 1433.20 1439.99 1481.42 1530.62 1539.84 1541.96 1550.46 1582.77 1612.84 1620.37 1664.78 1702.58 1714.31 1750.06 1756.43 1820.45 1866.05 1897.68 1939.64 1963.81 1981.49 2049.76 2068.09 2072.30 2092.13 2102.56 2114.82 2156.02 2162.99 2254.23 2314.97 2339.34 2357.77 2360.95 2395.64 2607.00 2692.98 2743.54 4591.78 4628.84 4630.82 4654.50 4656.98 4687.10 4706.82 4716.77 4719.29 4773.35 4781.72 4803.58 4827.31 4853.92 4892.95 4894.73 0.265192 0.275977 0.276922 0.228631 -463.391415 -463.380630 -463.379686 -463.427976 1.619655D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC=CC12CCC(C=C1)C2C=C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 26.227135 35.124343 16.636953 24.839582 7 6 7 |36.858105| |12.670301|36.858105| |7.610411|14.424611|36.858105| |4.854208|7.548383|12.691766|36.858105| |4.201752|6.277048|7.283238|12.218502|36.858105| |3.175577|4.227752|4.959572|7.793064|12.255534|36.858105| |3.098677|4.020263|5.143992|8.427763|7.846922|12.267820|36.858105| |3.133412|4.027040|5.226406|8.230823|6.698619|7.763639|12.536666|36.858105| |3.900293|5.293055|7.434913|12.446247|7.759693|6.707609|8.302011|14.424549|36.858105| |3.813490|5.117105|7.298751|12.195377|8.006348|8.008543|12.318564|8.050586|8.043616|36.858105| |3.532987|4.327057|6.038534|7.288415|5.000982|5.013335|7.365846|6.317384|6.291417|12.689829|36.858105| |3.301470|3.806743|4.885672|5.185449|3.989389|3.984129|5.175956|4.415592|4.418532|7.639089|14.432072|36.858105| |17.567495|8.851308|7.177419|4.584759|3.755707|2.961942|3.013503|3.080001|3.811622|3.765604|3.702366|3.521791|0.500000| |17.521722|8.867808|5.928824|4.191297|3.777754|2.902906|2.800917|2.904363|3.597872|3.288071|3.049697|2.828768|0.300976|0.500000| |17.522855|8.868823|5.926955|4.185447|3.833790|2.970419|2.853378|2.795400|3.342363|3.489967|3.229679|3.121977|0.301046|0.302860|0.500000| |8.676123|17.670485|9.166395|6.885992|7.110058|4.510569|3.963413|3.895760|4.943282|4.731366|3.815185|3.364742|0.171461|0.207032|0.207057|0.500000| |7.036377|9.217855|17.644902|8.718345|5.347498|4.146045|4.623112|4.816282|6.535294|6.603229|6.623677|5.485179|0.220161|0.152788|0.152623|0.174715|0.500000| |4.445635|6.602559|6.818612|8.710461|17.563509|8.702097|6.027696|4.960284|5.575199|6.839297|4.547961|3.876488|0.107356|0.108524|0.117901|0.223032|0.139939|0.500000| |4.129687|6.010479|6.309336|8.641742|17.581661|8.612993|5.960633|5.946318|7.155426|5.698054|4.058068|3.320814|0.100520|0.108161|0.103279|0.202857|0.131665|0.302310|0.500000| |2.956339|3.811848|4.293213|5.990207|8.687015|17.551584|8.712709|5.578637|4.961243|6.832143|4.558291|3.866465|0.076563|0.074658|0.079044|0.113795|0.101933|0.227008|0.179996|0.500000| |2.839070|3.658444|4.129134|5.933760|8.611925|17.580945|8.652883|7.165586|5.961584|5.701290|4.069643|3.316872|0.073546|0.074045|0.073700|0.109838|0.098098|0.180080|0.221201|0.302456|0.500000| |2.671654|3.312723|4.065790|5.775749|5.585523|8.529917|17.599591|8.576881|5.856879|8.469311|6.548030|5.008610|0.072982|0.067571|0.069504|0.090742|0.105881|0.131381|0.126362|0.211241|0.195816|0.500000| |2.710601|3.336953|4.105211|5.659505|5.040554|5.969004|8.251407|17.724744|8.863839|5.653578|4.986071|3.741859|0.074479|0.071190|0.067735|0.090483|0.108363|0.110010|0.132983|0.128340|0.171606|0.200145|0.500000| |3.946274|5.122725|6.671052|8.252555|5.971299|5.046599|5.690152|8.851084|17.724163|5.651411|4.962607|3.746870|0.107897|0.104944|0.091776|0.131614|0.170635|0.128312|0.171541|0.110048|0.133281|0.123975|0.201370|0.500000| |3.770986|4.971355|6.415605|8.710092|7.525749|7.508032|8.712461|5.717446|5.720701|17.532129|9.010936|7.362339|0.101722|0.089112|0.099823|0.131559|0.158238|0.210930|0.146782|0.209791|0.146531|0.197590|0.122457|0.122600|0.500000| |3.319723|3.970331|5.468071|6.455436|4.449601|4.480724|6.611020|6.836810|6.739701|8.629891|17.693485|9.207115|0.098026|0.081619|0.082766|0.097087|0.173286|0.109018|0.105589|0.109847|0.106466|0.166146|0.156119|0.153186|0.172583|0.500000| |2.989919|3.301352|4.088923|4.172788|3.298302|3.299084|4.178547|3.798638|3.795255|5.478677|9.095103|17.707528|0.090439|0.072311|0.078656|0.081074|0.131163|0.088844|0.079024|0.088824|0.079063|0.115280|0.093275|0.093175|0.144529|0.219934|0.500000| |3.292939|3.772637|4.613635|4.805932|3.953698|3.932992|4.758388|3.882131|3.896445|6.918090|9.069586|17.687976|0.095795|0.077649|0.089247|0.094313|0.136941|0.111932|0.090531|0.110933|0.090046|0.128937|0.091838|0.092366|0.221046|0.173836|0.289291|0.500000| 463.438399 -2471.720483 916.508109 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