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1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1270.06276 2251.79657 2851.57856 0.99994 -0.00126 0.01052 0.00133 0.99997 -0.00734 -0.01051 0.00736 0.99992 1 0.06820 0.03846 0.03037 1.42099 0.80147 0.63289 119.81 187.18 255.22 332.46 391.37 411.78 429.33 442.84 466.40 476.64 499.46 541.28 578.31 614.76 675.44 714.56 794.11 815.29 923.37 1023.45 1065.94 1126.08 1166.91 1241.67 1314.32 1396.31 1400.40 1441.98 1468.90 1480.95 1493.34 1509.98 1519.37 1529.42 1546.22 1560.20 1681.09 1697.75 1708.68 1723.21 1755.29 1790.42 1819.50 1843.63 1880.86 1915.58 1973.06 2017.75 2027.76 2076.19 2125.67 2140.25 2162.54 2209.23 2243.22 2267.72 2298.10 2319.99 2348.45 2359.06 2377.88 2383.54 2398.31 2624.46 2643.61 2704.07 4582.21 4598.15 4612.96 4649.09 4667.11 4675.78 4692.20 4728.49 4753.82 4770.82 4798.63 4864.59 4888.30 4910.43 5350.34 5364.54 5478.94 5484.35 0.291889 0.303111 0.304055 0.256190 -497.707736 -497.696514 -497.695570 -497.743436 1.605434D-04 MUNgauss RevisionA2.1 retrievium 07-Jan-2023 GDB_13 Smiles: CC1(N)CC2(CC2)C(=C)CC1N RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 24.797499 34.047886 16.541548 24.081936 8 6 8 |36.858105| |12.371556|36.858105| |7.696816|13.040126|53.358707| |7.493675|12.358474|10.734741|36.858105| |5.967205|7.381035|6.824693|12.497192|36.858105| |4.345503|4.849794|5.182327|7.356576|12.735165|36.858105| |5.527307|5.460833|5.426576|7.293772|12.637020|12.718267|36.858105| |5.071697|6.370282|6.130655|7.607372|12.678069|7.297116|7.365678|36.858105| |3.752944|4.510152|4.858133|5.306298|7.611473|6.217726|5.538101|14.421970|36.858105| |6.002466|7.422945|6.837673|6.507469|7.579305|4.890212|5.565868|12.604680|7.677830|36.858105| |7.453367|12.328406|10.764245|7.587937|6.443189|4.287084|4.696096|7.540240|5.318964|12.377870|36.858105| 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|7.028710|8.821404|9.523588|17.512749|8.849600|7.015809|7.006825|5.535942|4.240889|4.866674|5.511965|5.620034|0.143036|0.171339|0.213803|0.144688|0.204925|0.303499|0.500000| |3.593446|3.978607|4.401078|5.450164|8.551616|17.732378|8.607373|6.759815|6.812832|4.472179|3.773071|4.024537|0.083683|0.108453|0.096470|0.078778|0.086039|0.141777|0.141111|0.500000| |4.053383|4.520501|5.131065|6.960773|8.622888|17.697125|8.587571|5.447094|4.805991|4.041150|3.817358|4.068174|0.091586|0.116187|0.115874|0.088366|0.104780|0.176453|0.211811|0.293687|0.500000| |6.073106|5.414754|5.532402|6.840104|8.540631|8.574511|17.702159|5.486312|4.276460|4.694407|4.316961|4.739977|0.127319|0.201478|0.177826|0.098143|0.113989|0.141304|0.210116|0.171448|0.210236|0.500000| |4.795484|4.572227|4.665596|5.425328|8.562127|8.612879|17.700321|6.918132|5.564128|5.459549|4.281656|4.694048|0.108514|0.167846|0.124491|0.085790|0.091198|0.122277|0.141071|0.211970|0.171193|0.292690|0.500000| 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