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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 7 7 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 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 753.89971 3692.84715 4020.52438 0.99999 -0.00137 -0.00508 0.00135 0.99999 -0.00451 0.00509 0.00450 0.99998 1 0.11489 0.02345 0.02154 2.39387 0.48871 0.44888 29.41 134.22 169.04 217.31 276.20 333.01 372.68 442.44 474.46 547.40 570.53 646.24 692.49 720.82 773.00 856.27 926.58 986.79 1101.74 1135.18 1278.19 1288.67 1321.97 1334.20 1417.48 1470.14 1516.08 1527.28 1569.45 1570.33 1590.69 1604.64 1625.80 1692.39 1739.72 1799.20 1818.52 1869.38 1891.08 1942.32 2015.53 2044.86 2175.31 2236.39 2250.59 2264.21 2267.50 2339.90 2349.33 2359.58 2374.74 2393.08 2401.43 2590.85 2637.76 2716.15 4597.04 4611.64 4672.66 4683.69 4722.66 4741.93 4789.33 4867.54 4888.88 4890.06 4919.55 4971.98 5636.64 0.227510 0.238451 0.239395 0.189875 -511.402619 -511.391678 -511.390734 -511.440254 1.660909D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1(C)CN1N=C1C=CNC=C1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 44.654012 19.579705 13.779014 22.924239 10 6 7 7 3 |36.858105| |12.580613|36.858105| |7.488960|12.578993|36.858105| |7.384376|12.931252|7.379772|36.858105| |7.668990|13.047774|7.396559|13.113161|53.358707| |5.181142|7.883105|6.783422|8.003152|18.389059|53.358707| |4.247179|5.487600|4.856410|5.512232|11.543195|20.391078|36.858105| |3.274115|4.052132|3.962164|4.076943|7.174471|11.039903|13.010980|36.858105| |2.788926|3.252690|3.153395|3.262819|5.535440|7.275812|7.813330|14.298358|36.858105| |2.763445|3.092421|2.885976|3.092582|5.301753|6.346897|6.762684|8.061969|13.887438|53.358707| |3.225638|3.549347|3.143420|3.540247|6.375207|7.144837|7.835086|6.927223|8.045111|18.949095|36.858105| |4.095732|4.701839|3.939769|4.686413|9.480911|10.551911|12.996987|7.739765|6.887089|10.933137|14.269535|36.858105| |17.531404|8.855600|6.822386|5.540767|8.811385|6.601610|4.187388|3.280051|2.835190|3.857854|3.309680|4.131129|0.500000| |17.583315|8.847446|5.479232|7.036098|9.975500|6.546226|4.133186|3.155134|2.741657|3.793597|3.336457|4.240477|0.301302|0.500000| |17.526858|8.841150|6.750485|6.167389|7.659128|5.718110|3.488199|2.821835|2.435156|3.261217|2.727097|3.331209|0.300890|0.300510|0.500000| |6.888961|8.906626|17.532402|6.124341|7.505601|6.743290|3.814726|3.242067|2.675332|3.374106|2.678478|3.247055|0.171071|0.140512|0.203132|0.500000| |5.469573|8.797028|17.648274|7.024277|9.299740|10.154085|5.127381|4.370317|3.366894|4.046656|3.147957|3.903751|0.139464|0.123020|0.139370|0.300424|0.500000| |6.756506|8.864259|17.536767|5.563479|8.669627|8.491421|4.855705|4.050742|3.267788|4.080689|3.247381|4.008436|0.201063|0.139544|0.164788|0.301206|0.302044|0.500000| |5.436824|8.694280|6.939012|17.708651|12.044826|10.432432|5.227628|4.134185|3.256806|4.066634|3.288261|4.199119|0.122538|0.140776|0.136361|0.164061|0.214583|0.143340|0.500000| |6.795553|8.541710|5.421537|17.681108|12.069616|7.953112|4.578398|3.495882|2.922088|3.881332|3.302411|4.245868|0.139826|0.207039|0.165280|0.136397|0.141071|0.121871|0.291247|0.500000| |3.108007|3.921497|4.068667|3.958026|6.520743|10.065308|8.716558|17.765553|9.105761|7.773418|4.983886|5.539358|0.085751|0.081582|0.076034|0.092994|0.131311|0.114295|0.116781|0.092955|0.500000| |2.437938|2.807964|2.791601|2.817995|4.574620|5.816305|5.550958|9.014165|17.750585|12.494551|5.753754|4.966310|0.068885|0.066287|0.060259|0.067108|0.083411|0.080418|0.079378|0.070760|0.215549|0.500000| |2.440360|2.671712|2.517125|2.670888|4.424957|5.107110|5.001452|5.856702|9.255991|26.139111|9.271473|5.845626|0.069748|0.068631|0.059635|0.061164|0.071720|0.072718|0.071963|0.069475|0.127769|0.226346|0.500000| 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