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5370.31 5394.88 5518.02 5625.27 0.230228 0.240839 0.241784 0.194226 -511.450530 -511.439918 -511.438974 -511.486531 1.595070D-04 MUNgauss RevisionA2.1 retrievium 03-Jan-2023 GDB_13 Smiles: CC1NC2=C(CC1=C)NC(N)=C2 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 20.747491 14.131984 39.335930 22.593631 9 6 7 7 2 |36.858105| |12.441442|36.858105| |7.773184|12.990200|53.358707| |6.088196|7.920211|18.326852|36.858105| |5.619910|6.854898|10.607416|14.092437|36.858105| |6.021732|7.405450|8.595285|7.518864|12.733339|36.858105| |7.520234|12.493864|10.434255|6.858242|7.820383|12.545821|36.858105| |5.424553|7.646240|7.332706|4.795499|5.290684|7.652469|14.435612|36.858105| |4.167577|4.622641|7.269320|8.654706|13.851860|7.418835|5.056389|3.922838|53.358707| |3.796986|4.165082|7.175337|8.525438|8.535593|5.171806|4.136429|3.311498|19.049988|36.858105| |3.011137|3.189038|5.204445|5.248122|5.363585|3.869687|3.192017|2.687645|10.891414|13.536009|53.358707| |4.416702|5.044569|10.138474|13.302855|8.458250|5.137693|4.547977|3.555146|11.728295|14.019378|10.235692|36.858105| |17.577848|8.855281|9.672120|5.354124|4.612228|4.589118|5.500574|4.343978|4.955282|3.504947|3.871275|4.188393|0.500000| |17.547723|8.791871|7.632966|4.678720|4.644583|5.447820|6.916912|5.564546|4.889923|3.218739|3.591379|3.580716|0.299806|0.500000| |17.576438|8.755888|9.525375|6.574903|6.448927|6.550277|6.712478|4.767835|6.597902|4.323455|4.610527|4.868438|0.302108|0.300697|0.500000| |8.942244|17.579426|12.596267|5.809112|5.048633|5.485965|8.958212|7.423740|5.064851|3.461255|3.754832|4.153192|0.217572|0.212619|0.173826|0.500000| |5.803720|9.333438|25.897606|9.527857|6.286441|5.335016|6.632266|5.220954|6.348474|4.722922|4.841942|6.528838|0.154107|0.128076|0.143413|0.239525|0.500000| |4.537294|5.492351|6.705301|5.775898|8.865935|17.542617|8.876351|7.262424|9.059615|4.655241|4.989585|4.402314|0.101776|0.119589|0.132949|0.125036|0.124873|0.500000| 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