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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 1193.68877 2667.95309 2782.98594 0.99999 0.00450 0.00001 -0.00450 0.99999 -0.00002 -0.00001 0.00002 1.00000 1 0.07256 0.03246 0.03112 1.51190 0.67645 0.64849 125.79 126.72 219.51 320.67 341.77 402.73 409.68 419.55 492.13 549.36 604.32 625.40 658.70 699.54 759.11 859.35 870.69 920.11 985.58 1157.21 1246.02 1275.31 1308.73 1393.41 1409.74 1424.72 1485.91 1498.58 1512.53 1521.17 1573.18 1584.05 1601.60 1675.32 1676.61 1684.65 1727.81 1782.41 1862.42 1876.90 1906.12 1933.53 1947.25 1968.33 2006.78 2012.12 2081.01 2085.21 2105.46 2135.62 2156.63 2244.94 2251.08 2270.32 2340.37 2341.09 2346.88 2354.81 2375.58 2379.54 2382.43 2402.47 2411.21 2430.19 3671.00 4611.91 4617.90 4624.77 4639.86 4645.29 4662.77 4667.09 4684.40 4685.85 4687.91 4694.11 4701.78 4711.86 4712.09 4717.78 4729.29 4764.79 4766.54 0.290610 0.301276 0.302220 0.254860 -464.551127 -464.540462 -464.539518 -464.586877 1.588429D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC#CC12CCC(CC1)C2(C)C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 21.542709 35.963958 19.951641 24.910483 7 6 7 |36.858105| |12.965350|36.858105| |7.165140|16.016316|36.858105| |4.617327|7.171153|12.985110|36.858105| |3.840673|5.324626|7.529606|12.287549|36.858105| |3.005161|3.882086|5.054523|7.828819|12.261295|36.858105| |3.025290|3.935371|5.189764|8.443334|7.864029|12.361812|36.858105| |3.005317|3.882217|5.054564|7.828636|6.514193|7.699361|12.361851|36.858105| |3.841016|5.325003|7.529844|12.287271|7.679087|6.514309|7.864158|12.261313|36.858105| |3.784412|5.229522|7.372170|12.176212|7.860285|7.878577|12.283222|7.878605|7.860447|36.858105| |3.657925|4.769710|5.995367|7.317071|4.946362|4.953475|7.339078|6.458574|6.448847|12.405225|36.858105| 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