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41.9016 6.0212 4.6980 1.5487 4.6579 2.4712 30.6506 1.9814 4.2103 25.6106 2.6963 2.9976 6.6214 9.5830 4.9170 8.4464 1.4678 3.6187 27.7858 12.1048 7.5938 7.0374 1.7569 2.8516 16.2879 9.3003 16.6577 64.7363 24.8224 12.2598 9.6297 10.6748 28.4323 18.9609 15.1546 1.4481 12.8523 0.3888 1.5736 1.7532 1.9479 3.0937 4.2788 3.3263 1.4453 2.4516 4.1022 3.2934 9.2573 5.8173 6.8500 3.2693 9.0828 9.2212 4.2350 6.0898 3.1326 5.7914 6.4968 3.9054 6.4000 3.0497 1.7723 1.6538 5.5632 9.6175 4.0350 2.5778 1.7295 6.3821 5.9549 5.4662 5.0637 6.1521 12.7603 10.1629 17.8829 4.5285 3.2345 17.7081 5.1283 10.6654 11.1925 51.3480 1.9666 7.0028 30.4238 133.3046 73.1181 70.8195 139.2620 79.6626 96.8423 95.2133 70.8273 79.3404 152.2523 71.5850 37.2187 108.1529 0.7160 0.7459 0.7492 0.7369 0.4504 0.7245 0.7465 0.3310 0.7007 0.2924 0.6244 0.4718 0.4595 0.3268 0.5617 0.2349 0.4118 0.2173 0.7494 0.4024 0.5969 0.5080 0.6184 0.7384 0.7464 0.7447 0.7463 0.7429 0.7472 0.3404 0.0940 0.3677 0.6518 0.6256 0.6957 0.7235 0.5275 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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 6 6 6 7 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 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

879.70457 2699.19671 3255.83448 0.99998 0.00469 -0.00365 -0.00474 0.99991 -0.01259 0.00359 0.01260 0.99991 1 0.09846 0.03209 0.02660 2.05153 0.66862 0.55431 86.81 117.35 183.71 257.02 315.96 347.36 473.31 568.80 703.88 730.29 875.11 908.03 946.47 1050.99 1141.69 1176.19 1232.89 1288.03 1327.42 1345.06 1366.63 1388.52 1430.88 1444.38 1500.59 1507.77 1520.25 1565.30 1582.56 1618.90 1645.09 1699.70 1736.80 1810.12 1831.10 1869.07 1956.87 1993.06 2005.74 2014.71 2037.75 2065.44 2085.56 2110.48 2135.13 2260.43 2292.70 2297.74 2400.06 2656.54 2720.53 2733.61 4627.59 4650.47 4750.92 4783.81 4799.50 4864.20 4874.24 4893.02 4909.98 5441.14 5503.98 0.206570 0.215839 0.216783 0.171085 -510.226514 -510.217245 -510.216301 -510.261999 1.532718D-04 MUNgauss RevisionA2.1 retrievium 08-Sep-2022 GDB_13 Smiles: C=C1C2NN=CC2C=C1C1CN1 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 21.695982 37.959844 12.431343

21.714038 11 6 7 8 3

|36.858105| |14.426655|36.858105| |7.527022|12.567200|36.858105| |5.754944|7.698877|12.975057|53.358707| |4.170981|5.399846|8.149113|18.723934|53.358707| |4.029512|5.441380|8.115906|12.007393|20.678664|36.858105| |5.152228|7.845704|12.325498|11.098115|11.172781|12.619996|36.858105| |5.337452|8.256481|7.958425|8.248113|7.871150|7.454696|12.581958|36.858105| |7.583860|12.858081|7.932444|8.062455|6.737366|5.480599|8.046075|14.360947|36.858105| |6.163005|7.326934|4.982509|5.765424|5.022591|3.938645|4.988835|7.544908|12.798633|36.858105| |5.181808|5.466521|3.982293|4.540245|4.038551|3.189089|4.011894|5.452736|7.399239|12.897879|36.858105| |4.277135|4.893808|3.845041|4.566366|4.237845|3.419210|4.168828|6.154762|7.432242|13.166864|13.148778|53.358707| |17.706864|9.097073|6.817418|7.552374|5.433613|3.735516|4.541798|4.340964|5.471653|4.573835|4.048616|4.691439|0.500000| |17.721978|9.079697|5.428769|6.104585|4.740095|3.414665|4.237265|4.705752|6.802669|6.740332|6.048669|6.290372|0.289258|0.500000| |6.807850|8.758823|17.549891|12.203531|8.805380|6.380671|8.603674|5.819053|5.824382|4.095926|3.520160|4.494359|0.195169|0.137758|0.500000| |5.311343|6.212619|9.082114|25.994024|13.214169|6.467101|5.956386|4.643325|4.693627|3.603605|2.951193|3.961492|0.155137|0.115974|0.226757|0.500000| |3.307797|4.234528|5.613795|8.156544|12.805865|17.738792|8.267041|6.046294|4.466997|3.441460|2.869254|4.275173|0.085854|0.080507|0.133632|0.135682|0.500000| |4.476081|6.147711|8.569601|8.055426|8.319561|8.808481|17.539353|8.810857|6.227307|4.282929|3.723533|5.157614|0.113187|0.104851|0.216916|0.134150|0.199130|0.500000| |4.171173|5.690748|5.567417|6.440164|6.646225|6.364750|8.376636|17.717477|8.917512|6.641282|5.130359|8.823441|0.097364|0.107412|0.123699|0.105545|0.162816|0.195868|0.500000| |5.915783|6.448023|4.520138|5.641815|4.855911|3.637674|4.301738|5.880748|8.815389|17.680318|8.679955|12.233269|0.124843|0.187062|0.103910|0.099823|0.088624|0.101620|0.146739|0.500000| |4.610799|4.509984|3.382483|3.994449|3.554052|2.742954|3.313583|4.220448|5.459899|8.570517|17.711340|12.101232|0.103685|0.157470|0.084962|0.073834|0.069238|0.086051|0.111698|0.210098|0.500000| |5.163931|5.462923|4.085170|4.467420|3.986967|3.200997|4.161934|5.436382|6.923447|8.681754|17.690163|11.913559|0.114279|0.160443|0.103357|0.081080|0.080051|0.111968|0.140064|0.171495|0.291817|0.500000| |3.968624|4.718407|3.917149|4.568552|4.361693|3.652627|4.539962|6.958409|7.254081|9.323752|9.353659|25.916828|0.090566|0.113934|0.093782|0.080220|0.094675|0.117540|0.225542|0.182083|0.182083|0.227979|0.500000| 509.965754 -2552.387165 921.973110 -70.586053 -1191.034354 680.601272 -510.433082 2.000916 4078000000000001 41B01226A2FFFFFC 4147EB632E23B889 40F3F97FFFFFFFFD C00FFFFFFFFFFFFE 41B840D14FFFFFFD