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1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1624.78850 1781.36080 2677.95821 0.99997 0.00258 0.00754 -0.00257 0.99999 -0.00195 -0.00755 0.00193 0.99997 1 0.05331 0.04862 0.03234 1.11075 1.01313 0.67392 133.21 234.46 276.88 378.51 384.81 408.58 409.55 444.87 500.58 532.45 549.80 571.16 624.13 687.80 697.68 729.42 783.94 897.09 902.84 1125.17 1204.01 1248.36 1268.91 1330.62 1359.85 1379.05 1414.75 1438.35 1456.73 1479.29 1496.06 1536.30 1572.28 1601.01 1607.69 1634.59 1661.45 1706.78 1723.38 1730.68 1753.10 1808.72 1827.97 1861.14 1899.93 1910.40 1925.12 1953.99 1988.73 2067.08 2092.31 2107.50 2159.20 2176.00 2239.80 2250.90 2261.70 2278.23 2347.50 2356.50 2360.27 2379.06 2383.00 2391.52 2637.89 2642.00 4587.42 4607.91 4620.95 4653.80 4691.03 4699.14 4729.25 4734.07 4746.40 4759.26 4768.90 4800.99 4843.12 4859.34 5346.20 5352.18 5474.46 5486.35 0.292840 0.303576 0.304520 0.257706 -497.684358 -497.673622 -497.672678 -497.719493 1.570183D-04 MUNgauss RevisionA2.1 retrievium 05-Jan-2023 GDB_13 Smiles: CC1(N)CC2CC2CC2(N)CC12 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 29.802237 28.094066 17.040461 24.253901 9 6 9 |36.858105| |12.431417|36.858105| |7.915404|12.975151|53.358707| |7.589481|12.321238|10.391201|36.858105| |4.901520|7.420896|8.677730|12.552357|36.858105| |3.725939|4.888922|5.787498|7.211650|12.690234|36.858105| |4.039926|5.760314|6.758450|7.308193|12.717962|12.702429|36.858105| |4.240365|5.777876|6.163973|6.472079|7.406951|7.318639|12.588624|36.858105| |4.956603|6.932510|7.257798|6.021439|5.930122|4.987366|7.502897|12.499433|36.858105| |3.811741|4.940611|6.062229|4.315147|4.578377|4.057909|5.900615|7.782535|13.185133|53.358707| |5.949136|6.998001|6.734619|5.596299|4.707831|4.019743|5.097435|7.360178|12.652099|10.062992|36.858105| |7.628901|12.394694|10.858328|7.335976|6.004552|4.484301|5.960077|7.200382|12.701891|10.366634|12.633110|36.858105| |17.579325|8.811364|9.790192|5.504762|4.045774|3.177644|3.525776|3.756737|4.616244|5.108831|5.683015|7.124791|0.500000| |17.559447|8.755084|7.695426|6.939775|4.529522|3.664677|3.890442|4.297375|4.869340|4.990048|6.366864|6.775986|0.300469|0.500000| |17.522738|8.779503|9.794788|6.889042|4.596238|3.534371|3.639970|3.627300|3.990483|4.372736|4.477673|5.520429|0.301433|0.301384|0.500000| |7.183737|9.298485|25.842689|7.174968|5.986317|4.084354|4.413053|3.900611|4.281708|4.963808|4.064070|5.793152|0.175175|0.145310|0.214602|0.500000| |5.773350|9.299310|25.873075|6.931771|7.061487|4.609264|5.684676|4.844786|5.591857|6.684630|4.687892|7.401976|0.148780|0.126931|0.147151|0.327965|0.500000| |7.199049|8.876935|9.378131|17.496798|8.920402|6.011278|5.457675|4.764490|4.498218|4.746275|4.374623|5.439046|0.144521|0.179491|0.216005|0.210336|0.167094|0.500000| 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