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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 1221.42752 2830.94651 3075.44869 0.99997 -0.00611 0.00461 0.00605 0.99989 0.01322 -0.00469 -0.01319 0.99990 1 0.07091 0.03060 0.02816 1.47757 0.63750 0.58682 96.24 152.92 160.31 193.97 234.54 293.66 346.66 370.93 377.42 429.98 454.80 511.22 606.14 606.66 673.70 739.17 784.55 867.58 969.72 1006.19 1078.23 1169.64 1238.04 1265.65 1303.73 1336.78 1405.98 1447.37 1520.27 1523.79 1534.59 1555.92 1562.53 1603.02 1630.54 1659.37 1676.93 1729.90 1741.19 1767.46 1800.74 1827.94 1896.43 1969.16 2020.78 2043.36 2063.51 2075.39 2087.83 2128.58 2140.37 2145.49 2178.36 2245.29 2254.67 2271.65 2278.94 2309.48 2363.88 2367.72 2377.12 2379.87 2393.83 2653.65 2685.90 2691.27 4541.89 4589.67 4609.06 4623.23 4624.83 4634.48 4651.76 4687.90 4710.13 4753.04 4776.07 4793.38 4821.30 4879.82 4913.00 5373.71 5398.46 5487.61 0.291581 0.303617 0.304561 0.254054 -497.697887 -497.685850 -497.684906 -497.735413 1.694013D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1C(CN)CNC(C=C)C1=C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 37.396073 22.282977 18.992447 25.106917 6 6 7 5 1 |36.858105| |12.367814|36.858105| |7.351060|12.304626|36.858105| |6.308699|7.412308|12.442026|36.858105| |4.276146|4.963811|7.718590|13.056332|53.358707| |5.855141|7.517374|12.422884|7.461608|8.410189|36.858105| |4.916467|6.417859|7.642260|4.949011|5.945345|13.103375|53.358707| |5.633727|7.288005|6.442337|4.318268|4.919984|7.785184|17.739140|36.858105| |5.423162|5.591217|4.902910|3.723967|4.265098|6.082571|10.664617|12.534799|36.858105| |5.444492|4.999773|4.085363|3.303046|3.751589|4.553698|7.060722|7.495770|14.452167|36.858105| |7.469169|12.485617|7.584568|4.890394|5.215772|6.656692|10.444954|12.490176|7.401174|6.258775|36.858105| |5.569434|7.667921|5.267155|3.863185|4.326573|4.611974|7.239434|7.694794|5.529567|5.248781|14.414414|36.858105| |17.560323|8.759950|6.605398|6.956785|6.204947|5.058708|5.569993|4.362515|4.199995|4.210505|5.470673|4.443148|0.500000| |17.568671|8.800936|5.415700|4.713882|4.726965|4.578717|5.732698|5.145000|5.164623|5.747415|6.976459|5.882855|0.302593|0.500000| |17.602901|8.657449|6.659740|5.774290|5.604143|6.351689|7.139418|5.882658|6.385707|6.358518|6.554054|4.811997|0.301537|0.302788|0.500000| |8.982377|17.528134|8.912847|6.712058|6.400534|5.542956|6.728762|5.489092|4.350866|4.082105|9.022244|7.484854|0.219185|0.213536|0.173559|0.500000| |5.472552|8.920556|17.508356|9.034613|10.094936|8.978944|9.611922|5.847283|4.255341|3.567734|6.903249|5.270370|0.140573|0.123611|0.136513|0.225596|0.500000| |6.130100|7.067672|8.894964|17.546148|12.583072|5.485098|5.603338|3.831092|3.318947|3.051800|4.601582|3.839532|0.203493|0.132975|0.143754|0.207908|0.213158|0.500000| |6.843412|6.572499|8.798777|17.467339|12.168380|6.853947|6.231689|4.102424|3.790648|3.431113|4.485827|3.547981|0.224213|0.137930|0.187796|0.158094|0.175016|0.303074|0.500000| |3.807766|4.182517|5.717372|9.357703|25.887600|4.724792|4.849143|3.068966|2.736440|2.468441|3.279154|2.807535|0.116916|0.088034|0.101379|0.114088|0.153582|0.232452|0.213062|0.500000| |3.967805|4.458759|6.784703|9.313089|25.896435|6.580031|6.177907|3.605827|3.194892|2.768201|3.616970|2.977060|0.114458|0.090114|0.111409|0.112770|0.174956|0.182463|0.222508|0.330052|0.500000| |4.519942|5.473499|8.797858|6.890081|9.439256|17.569892|12.614504|5.680767|4.724074|3.692522|4.935386|3.754711|0.115782|0.102178|0.134344|0.124160|0.214845|0.139981|0.173297|0.143269|0.231330|0.500000| |6.377791|6.765772|8.782951|6.720324|7.328424|17.530590|12.510594|6.967565|6.661234|5.062607|5.891632|4.182688|0.151769|0.135814|0.220273|0.138126|0.174331|0.140151|0.201645|0.121144|0.163259|0.303784|0.500000| 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|4.506030|4.001293|3.435361|2.915608|3.383504|3.857054|5.774178|5.427476|9.131050|17.709778|4.636583|4.068153|0.102419|0.132016|0.148570|0.093878|0.084087|0.075057|0.085628|0.062720|0.070074|0.090527|0.121664|0.098844|0.134940|0.220010|0.289083|0.500000| |4.372856|5.471995|4.246428|3.236320|3.773572|4.004940|6.635317|7.060864|5.335731|5.110568|9.072304|17.691275|0.100073|0.129038|0.111275|0.146407|0.119956|0.088378|0.083714|0.068623|0.073444|0.093533|0.102049|0.135462|0.226337|0.117528|0.164577|0.112009|0.500000| |5.345586|7.023693|4.807716|3.758574|4.200231|3.975114|5.804252|5.482182|4.334898|4.301903|9.071620|17.691206|0.124731|0.162814|0.122198|0.226527|0.135702|0.108799|0.095321|0.077147|0.078712|0.092609|0.101321|0.117815|0.146258|0.097891|0.142759|0.097155|0.289374|0.500000| 497.620515 -2664.636231 988.940306 -71.701216 -1249.776626 751.787158 -497.989468 2.000741 3CD8000000000004 418724C6D8000000 4120199574DE9BD3 4095500000000000 C010000000000000 40E6863FFFFFFFFF