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0.8563 0.7920 0.8546 0.7485 0.8239 0.4711 0.8071 0.8297 0.8571 0.8389 0.7089 0.1628 0.7321 0.8387 0.6191 0.8116 0.5453 0.2845 0.8371 0.8026 0.4055 0.5206 0.8556 0.6588 0.7798 0.8522 0.7702 0.5360 0.7859 0.8504 0.8563 0.6778 0.6661 0.5155 0.8541 0.8152 0.6900 0.7668 0.8467 0.7875 0.8168 0.7799 0.7042 0.4584 0.6793 0.5849 0.6722 0.5074 0.3176 0.8002 0.8566 0.8427 0.2873 0.8424 0.6055 0.7489 0.8557 0.4625 0.5756 0.0765 0.5599 0.7939 0.6704 0.6804 0.4885 0.8262 0.7522 0.3582 0.2586 0.3272 0.2615 0.4891 0.8429 0.8309 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 7 6 7 6 6 6 6 7 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 1454.46730 2404.71092 2805.20959 0.99991 0.01105 -0.00755 -0.01126 0.99954 -0.02809 0.00724 0.02817 0.99958 1 0.05955 0.03602 0.03088 1.24083 0.75050 0.64335 48.19 126.22 194.70 224.10 241.09 264.54 282.71 341.52 368.25 396.14 428.47 433.09 478.61 509.49 587.25 676.69 746.70 838.16 894.28 987.15 1015.05 1097.07 1223.86 1241.46 1266.59 1340.49 1361.87 1418.34 1457.43 1513.39 1577.36 1643.20 1661.66 1692.13 1731.00 1731.83 1753.02 1781.28 1805.46 1824.27 1838.82 1869.42 1940.56 1964.64 1984.70 2024.90 2061.38 2149.34 2206.26 2223.89 2242.39 2253.39 2264.31 2329.34 2346.31 2353.62 2359.06 2375.69 2396.94 2641.62 2657.22 2715.61 4614.67 4619.34 4686.79 4698.17 4703.40 4710.65 4731.49 4744.90 4776.94 4803.24 4868.21 5362.87 5369.38 5400.70 5489.71 5493.33 0.265184 0.277788 0.278732 0.226629 -529.677356 -529.664753 -529.663809 -529.715912 1.747543D-04 MUNgauss RevisionA2.1 retrievium 03-Jan-2023 GDB_13 Smiles: CC1N(C=N)C1(C)C1C(N)C1N RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 33.225907 24.643159 19.492993 25.177769 6 6 7 5 1 |36.858105| |12.617973|36.858105| |7.518429|13.289879|53.358707| |5.192451|7.733448|18.737461|36.858105| |4.787717|6.504571|11.179995|15.204790|53.358707| |7.162042|12.756300|17.784706|7.570011|7.487333|36.858105| |6.053570|7.252810|10.419679|5.165277|5.447532|12.545728|36.858105| |4.791821|7.274821|10.198529|6.454108|6.790283|12.571961|7.517618|36.858105| |3.941068|5.166629|6.552957|4.284109|4.971202|7.105084|5.885833|12.580516|36.858105| |4.149652|4.972561|5.787409|3.610449|4.321985|6.200155|5.800755|7.512179|13.268638|53.358707| |4.150588|5.853403|7.241684|5.110127|6.167230|7.017114|4.936112|12.697475|12.669829|10.418618|36.858105| |4.507269|6.087462|6.606699|4.596208|6.048389|5.895302|4.259206|7.369611|7.421958|8.997048|13.271479|53.358707| |17.556803|8.930680|8.710985|4.968004|6.762768|5.449865|4.617208|4.011549|3.337449|4.672728|3.631771|5.478383|0.500000| |17.535685|8.879592|7.597608|4.190883|5.380896|6.048699|5.402666|4.451597|3.953528|6.058113|4.078000|6.312482|0.301136|0.500000| 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|4.555986|5.449727|8.607876|4.811460|5.034274|8.859736|17.528155|7.116772|5.746069|7.148628|4.632088|5.176233|0.103532|0.114854|0.138228|0.122602|0.137962|0.091418|0.302454|0.300909|0.500000| |4.019029|5.695356|9.263086|6.659044|6.749207|8.857236|6.451102|17.645226|8.830067|7.631280|8.816104|7.560056|0.097165|0.101920|0.106309|0.150566|0.205436|0.125507|0.139084|0.149380|0.194282|0.500000| |3.262297|4.088197|5.495628|3.755958|4.392256|5.440954|4.943705|8.618621|17.616502|12.032662|8.566742|7.527432|0.078712|0.090255|0.086293|0.112820|0.107028|0.083487|0.107347|0.140485|0.145530|0.222320|0.500000| |3.542526|4.088548|4.807921|3.119843|3.849251|4.734439|4.449916|5.702174|9.445378|25.866426|6.564548|8.353509|0.084128|0.107099|0.091225|0.115261|0.082888|0.071451|0.100947|0.144739|0.115268|0.127409|0.213979|0.500000| 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