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2.3529 1.6597 1.6604 1.6912 1.7162 1.7889 19.5944 6.4396 6.2619 6.3387 6.6076 6.4855 6.8916 6.9083 6.9514 6.9897 6.9087 6.9628 7.1050 7.0719 9.2476 8.8676 0.1277 0.4181 0.8915 0.0615 0.0324 1.6275 0.4435 0.5708 1.0394 1.1953 2.8768 0.2185 17.0168 4.0346 2.5846 4.6948 1.0517 50.8832 46.0916 11.5176 3.5025 8.4390 6.1242 17.2287 17.6181 7.7477 2.7907 13.6845 2.6196 17.4279 0.6275 13.2182 0.6816 1.1098 4.3858 4.1022 3.1411 3.0069 11.7155 3.8815 4.4908 19.5801 4.6520 6.8387 0.7968 1.3853 3.0205 5.1122 10.8561 5.3332 0.2186 3.0864 2.1382 24.5585 2.3074 5.3822 2.5438 3.0554 0.5124 3.0541 23.5838 19.2289 46.7487 43.3618 55.0256 62.1119 29.1426 26.3618 21.3276 42.1473 69.9469 25.1005 51.9985 56.5425 0.0743 2.0118 5.7159 3.3072 0.2106 0.1108 0.3060 0.1866 0.3970 7.5622 3.3056 3.6201 2.2924 5.7378 1.2305 3.8512 2.1214 19.5172 2.6309 2.9994 6.2154 1.6146 4.1523 4.0836 7.8634 2.9152 4.5067 7.3353 6.9188 3.1556 3.2149 11.8301 4.7438 3.1183 9.0820 10.2979 2.3916 8.2098 1.2067 2.1225 3.9061 6.8593 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0.1473 0.8412 0.8505 0.4083 0.8465 0.8130 0.7457 0.8281 0.8348 0.7906 0.8571 0.8550 0.8498 0.8171 0.7189 0.7859 0.7497 0.8109 0.3744 0.8560 0.8545 0.6751 0.8552 0.8517 0.8537 0.8312 0.8560 0.8373 0.7883 0.4484 0.8192 0.0171 0.1695 0.2909 0.2708 0.8138 0.8563 0.8325 0.8569 0.7433 0.3916 0.8488 0.2900 0.3992 0.4573 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 6 6 6 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1218.16437 1795.27284 2404.17458 0.99993 -0.01214 0.00050 0.01214 0.99992 -0.00463 -0.00044 0.00463 0.99999 1 0.07110 0.04825 0.03603 1.48153 1.00527 0.75067 130.58 204.00 283.05 357.07 363.99 412.05 430.50 493.73 518.84 611.51 704.76 732.37 771.95 846.63 958.26 1004.80 1093.04 1120.71 1152.75 1204.49 1241.09 1295.33 1323.53 1351.82 1366.55 1411.68 1458.23 1503.52 1545.14 1550.20 1591.09 1626.24 1633.82 1677.11 1710.88 1739.90 1755.01 1785.72 1828.57 1872.50 1903.73 1929.57 1980.13 1983.13 2025.58 2058.82 2085.47 2111.66 2139.83 2155.39 2164.79 2248.42 2251.93 2275.48 2354.27 2358.44 2371.28 2377.55 2382.45 3462.85 4569.14 4605.59 4618.24 4632.05 4633.50 4687.99 4693.36 4706.80 4712.07 4719.79 4737.42 4764.02 4769.12 5272.63 5381.37 0.254591 0.264303 0.265247 0.220135 -479.359250 -479.349538 -479.348594 -479.393706 1.513064D-04 MUNgauss RevisionA2.1 retrievium 28-Jul-2022 GDB_13 Smiles: CC1C(C#C)C2C3CC2C1(C)N3 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 24.583905 30.053653 15.649449 22.612525 8 6 7 7 1 |36.858105| |12.503415|36.858105| |7.260304|12.150988|36.858105| |6.503019|7.356585|12.941555|36.858105| |5.217328|5.200635|7.164426|16.040802|36.858105| |5.109809|7.877462|12.412084|7.591735|5.362196|36.858105| |4.687586|6.204921|7.224718|6.115122|4.888560|12.272029|36.858105| 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|8.931678|17.493709|8.858035|5.664437|4.265059|6.468831|4.927128|4.619060|7.138961|8.903701|6.738011|7.739002|0.211474|0.217165|0.174045|0.500000| |5.928894|8.746979|17.545611|9.234246|6.084629|8.874822|5.381807|4.564111|6.310219|5.933106|4.206897|6.928076|0.167607|0.130034|0.141773|0.234759|0.500000| |4.272248|4.086389|5.127159|8.488795|18.029706|4.195969|4.026236|3.068788|3.243208|3.498198|2.826072|5.453150|0.125890|0.096318|0.133337|0.096620|0.127824|0.500000| |4.055122|5.636361|8.568702|6.363930|4.879081|17.613597|8.598353|7.490112|8.476646|5.800361|4.056574|7.802667|0.104407|0.096013|0.109059|0.141337|0.217202|0.109808|0.500000| |4.025765|4.844103|5.809697|5.745152|5.012687|8.219519|17.638151|8.207938|6.204400|5.838306|4.257332|12.083832|0.098134|0.096330|0.122699|0.110040|0.126786|0.118825|0.197941|0.500000| 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