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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 7 6 6 7 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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 977.10442 1678.62587 2029.07395 0.99985 0.01725 -0.00001 -0.01725 0.99985 -0.00002 0.00001 0.00002 1.00000 1 0.08864 0.05160 0.04269 1.84703 1.07513 0.88944 231.93 341.19 362.22 456.10 549.42 642.61 684.29 715.69 825.83 864.65 893.25 1107.32 1156.55 1251.46 1264.02 1303.02 1316.54 1341.87 1368.63 1370.07 1419.49 1436.34 1491.61 1519.34 1535.55 1611.05 1628.60 1630.49 1687.05 1702.63 1732.31 1740.78 1753.95 1794.95 1807.37 1823.61 1849.20 1893.47 1968.51 1978.15 2009.21 2050.63 2072.28 2073.50 2087.44 2115.95 2121.77 2147.92 2159.30 2174.59 2220.11 2292.26 2323.17 2351.35 2387.04 2421.84 4608.21 4609.38 4628.04 4633.13 4666.28 4666.67 4692.58 4694.81 4740.82 4744.50 4793.77 4809.86 5316.43 0.235395 0.242783 0.243728 0.203204 -511.286213 -511.278825 -511.277880 -511.318404 1.359182D-04 MUNgauss RevisionA2.1 retrievium 08-Apr-2022 GDB_13 Smiles: C1C2CN1C1C3NC1C1C3N1C2 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 28.762681 20.908593 15.806805 21.183584 12 6 7 9 3 |36.858105| |12.406078|36.858105| |9.095623|12.406080|36.858105| |12.964891|8.988551|12.964592|53.358707| |7.581568|6.031978|7.582659|18.044938|36.858105| |5.153480|4.993457|6.176374|9.725545|12.300421|36.858105| |4.402068|3.958082|4.402783|7.390349|9.071196|12.672016|53.358707| |6.174958|4.993762|5.154468|9.725607|12.300854|9.622394|17.247368|36.858105| |5.761420|5.455133|5.082608|8.011174|7.610264|8.248393|11.361470|12.342993|36.858105| |5.081358|5.455198|5.763910|8.011662|7.610508|12.343952|11.360799|8.247856|12.773832|36.858105| |6.376055|7.474484|6.378582|8.514400|6.685850|7.296037|7.899786|7.296137|13.468333|13.468120|53.358707| |7.531540|12.535078|7.531144|8.608617|5.491184|5.257933|5.750207|5.259123|7.045988|7.044245|17.974807|36.858105| |17.564372|8.501270|6.358857|11.939315|7.134776|5.019720|6.350081|7.185551|6.777283|5.193557|9.184125|7.173583|0.500000| |17.556281|8.589733|7.039679|12.239621|5.761849|4.108951|4.968988|4.809746|4.385928|3.951818|6.388660|5.532011|0.300699|0.500000| |8.443910|17.549753|8.444010|8.565486|4.533734|3.910621|4.395988|3.910690|4.244709|4.244870|7.518022|8.868883|0.178326|0.210337|0.500000| |7.040380|8.590137|17.556141|12.240581|5.762684|4.810978|4.969778|4.109515|3.952520|4.387582|6.390536|5.531775|0.141321|0.180364|0.210349|0.500000| |6.358587|8.500415|17.563514|11.939102|7.136466|7.188993|6.352154|5.021470|5.196197|6.783084|9.190604|7.172179|0.142108|0.141308|0.178315|0.300672|0.500000| |5.892215|4.684420|5.892271|12.640327|17.547168|8.959609|11.226341|8.959778|5.585769|5.585875|6.616661|4.199839|0.155054|0.139673|0.104765|0.139679|0.155061|0.500000| 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