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5633.93 0.229804 0.240091 0.241035 0.193109 -511.468618 -511.458330 -511.457386 -511.505312 1.607446D-04 MUNgauss RevisionA2.1 retrievium 02-Jan-2023 GDB_13 Smiles: CC1N=CN(C1C)C1=CC=CN1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 17.839876 14.989605 41.216626 22.254516 10 6 7 7 3 |36.858105| |12.519705|36.858105| |7.704762|12.994200|53.358707| |5.521966|8.727204|20.691358|36.858105| |5.191323|8.256606|11.526690|13.780832|53.358707| |7.259248|12.246357|10.800670|8.341934|17.562763|36.858105| |6.382327|7.295255|7.769392|5.908830|10.394706|12.478690|36.858105| |3.851326|5.187676|7.344786|7.828182|18.547693|7.510959|6.278887|36.858105| |3.313799|4.097869|6.022364|5.989652|10.279729|5.367310|5.361165|14.004306|36.858105| |2.712092|3.249190|4.623297|4.294340|7.151131|4.114579|4.106717|8.497225|13.355389|36.858105| |2.696885|3.294991|4.536919|4.168363|7.315860|4.235895|3.968000|8.549731|8.500551|14.037520|36.858105| |3.232802|4.189397|5.649767|5.394810|10.851743|5.728436|4.836315|13.960890|8.642308|8.650620|13.978648|53.358707| |17.579604|8.913166|9.575962|4.899708|5.916492|5.392876|4.717227|3.326594|2.911686|2.427103|2.416310|3.883135|0.500000| |17.536774|8.786322|7.585890|4.457566|6.167856|6.562426|6.088575|3.521207|3.034144|2.554563|2.579808|4.180688|0.301068|0.500000| |17.583422|8.781294|9.437377|5.284230|6.686578|6.526297|6.869617|3.804106|3.418420|2.759160|2.667615|4.250836|0.302235|0.300337|0.500000| |8.962370|17.505622|12.563549|6.990039|9.342098|8.851629|5.516842|4.611705|3.607605|2.990358|3.135262|5.457292|0.218308|0.212974|0.173909|0.500000| |4.307705|5.897094|12.591014|17.716886|12.231187|5.790695|4.660268|7.131588|6.141853|4.447268|4.176022|6.945839|0.111261|0.099745|0.118158|0.142798|0.500000| |5.995708|8.718331|7.978918|6.099025|12.317251|17.579652|8.895968|6.511652|4.662793|3.872110|4.230269|7.916503|0.130517|0.168978|0.144181|0.229290|0.129185|0.500000| |6.267132|6.700115|8.186099|6.162678|9.396667|8.773074|17.559861|5.822855|5.473759|4.031081|3.692007|5.871827|0.132533|0.153421|0.212197|0.137040|0.138929|0.173340|0.500000| |6.773379|6.525711|6.591592|4.662295|7.561825|8.819639|17.564009|4.688324|4.127544|3.380332|3.327057|5.352432|0.136060|0.202301|0.202991|0.144344|0.105342|0.213889|0.300875|0.500000| |4.699159|5.388200|6.228651|5.055525|9.365001|8.816824|17.581402|6.820458|6.084280|4.789672|4.600924|7.416344|0.103576|0.128488|0.137709|0.123875|0.117707|0.213133|0.301603|0.301835|0.500000| |3.371431|4.019717|6.117161|5.892061|8.845418|4.977796|5.321560|8.785663|17.781618|8.496288|5.810659|8.004327|0.082603|0.084329|0.099980|0.095738|0.172713|0.115833|0.166187|0.114463|0.160379|0.500000| |2.401061|2.785834|3.975790|3.560037|5.591370|3.394921|3.491773|5.811888|8.512760|17.789067|8.787678|8.007987|0.060373|0.063146|0.068519|0.071527|0.103855|0.089187|0.097257|0.082324|0.111887|0.195024|0.500000| |2.392618|2.860780|3.891303|3.441992|5.790787|3.555292|3.344176|5.885416|5.780962|8.623445|17.808531|12.209860|0.060244|0.064451|0.065338|0.077263|0.095841|0.101695|0.086150|0.080756|0.106344|0.122756|0.197017|0.500000| |3.223517|4.217566|5.499787|5.027261|9.808136|5.601036|4.457356|9.117954|6.038462|6.026911|9.036869|26.103426|0.079656|0.086340|0.084202|0.117758|0.128914|0.171531|0.107995|0.104585|0.134343|0.127370|0.127045|0.211077|0.500000| 511.205575 -2609.156650 949.978124 -71.361698 -1219.334649 707.636226 -511.698422 2.000964 404C000000000002 41A18B8430000000 4139851D5D1745D1 40CD5D8000000000 4037000000000000 41911EB034000001