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1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 1422.30080 2508.15039 2811.86340 0.99983 -0.01824 -0.00351 0.01820 0.99977 -0.01147 0.00372 0.01140 0.99993 1 0.06090 0.03453 0.03080 1.26889 0.71955 0.64183 79.46 127.91 222.74 251.43 300.41 316.27 338.92 366.34 381.12 414.27 477.45 522.78 547.18 569.70 620.42 679.64 792.68 890.31 930.59 962.00 1048.62 1148.16 1227.56 1252.86 1333.84 1366.83 1398.85 1454.72 1518.72 1543.30 1564.42 1615.29 1653.15 1681.58 1699.88 1709.67 1741.82 1770.38 1791.52 1821.76 1864.56 1923.59 1984.56 2099.20 2114.12 2122.14 2132.48 2171.15 2195.11 2224.25 2240.18 2245.50 2252.70 2262.93 2291.99 2320.80 2342.68 2346.40 2350.43 2361.42 2364.95 2368.74 2371.17 2385.77 2687.25 2729.72 4575.91 4595.86 4602.43 4619.41 4623.10 4634.60 4661.31 4682.31 4700.81 4703.07 4712.20 4713.91 4720.65 4725.51 4747.79 4760.43 4782.52 5423.19 0.291146 0.303082 0.304026 0.253842 -497.731880 -497.719944 -497.719000 -497.769184 1.683180D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CCN(C=N)C(C)C=C1C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 34.309519 24.071341 20.195426 25.549907 7 6 7 6 1 |36.858105| |12.368164|36.858105| |7.468795|12.404723|36.858105| |5.929818|7.303413|12.475463|36.858105| |4.702224|5.921274|7.661704|13.129706|53.358707| |3.653346|4.598352|5.952202|7.897371|19.022491|36.858105| |3.331503|4.140383|5.676872|6.894224|11.184275|15.107216|53.358707| |4.800905|5.797504|5.893048|7.579849|17.847658|7.853629|7.201029|36.858105| |4.626232|4.755961|4.661039|6.096400|10.455674|5.272866|5.485398|12.411157|36.858105| |5.606612|7.422221|6.044941|6.039553|10.291275|5.653061|5.887607|12.532034|7.549214|36.858105| |7.574389|12.478749|7.301958|5.924075|8.278762|4.762312|5.428602|7.323153|5.483862|14.363074|36.858105| |5.799961|7.508534|4.943810|4.058525|5.639953|3.577372|4.279042|4.840652|4.028627|7.781171|12.572548|36.858105| |17.539484|8.770339|6.892936|5.395527|5.585565|3.322379|4.295329|3.952036|3.844223|4.345784|5.507496|4.573629|0.500000| |17.561540|8.724788|5.449457|4.519633|5.311955|3.151959|3.909345|4.196894|4.130000|5.156229|6.999547|6.351284|0.302045|0.500000| |17.578670|8.698800|6.657066|6.412043|6.943773|3.788301|4.590319|5.357048|5.686361|5.746075|6.716423|4.967476|0.301472|0.302980|0.500000| |9.002757|17.509584|9.067272|5.474440|6.307211|3.935736|5.050112|4.495367|3.762935|5.711221|9.063617|7.591443|0.217005|0.214699|0.174027|0.500000| |5.482226|8.832848|17.572823|8.951299|9.767384|6.562310|9.084840|5.431582|4.091559|5.654476|6.593367|4.787582|0.142916|0.122973|0.136496|0.222749|0.500000| |7.058691|8.938710|17.506365|8.930031|7.656996|4.716055|6.574961|4.500497|3.881933|4.556738|5.439266|4.144217|0.214957|0.143685|0.170304|0.220802|0.304151|0.500000| |4.677090|5.437834|8.906086|17.654122|12.662394|7.562888|10.732463|5.654812|4.849850|4.576271|4.498552|3.351718|0.126845|0.103241|0.137544|0.125015|0.212266|0.223697|0.500000| |6.626093|6.760679|8.785994|17.596866|12.531901|5.840369|6.933508|7.078051|6.959592|5.656075|5.528823|3.882819|0.165946|0.136992|0.228329|0.139193|0.174169|0.207383|0.304029|0.500000| |3.226009|3.962411|4.648024|5.677447|12.690117|17.585489|12.568363|7.561868|5.115398|5.506892|4.395842|3.446520|0.080832|0.079849|0.093095|0.096251|0.140964|0.105395|0.148345|0.129420|0.500000| |2.858729|3.479727|4.446265|5.071436|8.234984|10.214404|25.883857|4.449897|3.495407|3.756330|3.449951|2.838296|0.075563|0.070133|0.080019|0.089099|0.144792|0.108693|0.156189|0.112155|0.240094|0.500000| |3.799653|4.515114|4.634973|5.650419|12.780178|7.832099|7.023958|17.567140|9.047280|9.116347|5.709339|4.251520|0.089957|0.095801|0.114394|0.104118|0.126870|0.102918|0.130123|0.144420|0.258714|0.127620|0.500000| 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