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1.9093 3.5168 1.6697 1.6798 1.6844 1.6948 1.7757 19.5083 6.4651 6.3105 6.4231 6.4664 6.6709 6.6187 6.8687 6.9072 6.8610 7.0109 7.0539 7.0132 7.0966 7.1347 9.2348 0.1156 0.2550 0.0363 0.1650 0.0330 0.0622 0.0693 1.1464 1.1498 2.8029 6.4999 1.4932 3.5191 3.1499 5.6780 0.4583 12.2091 54.2544 19.0197 44.6103 2.8053 2.3162 2.3037 4.0119 1.7712 3.9882 6.4826 0.3780 3.2335 2.2637 3.8216 24.6327 5.1635 3.4346 0.9295 0.6998 3.1879 1.5173 0.3346 0.6886 11.1068 2.2000 1.0047 3.0627 2.4502 0.5241 4.0167 7.7536 6.2391 5.9125 3.4214 2.6521 2.1749 1.8349 2.8963 2.2283 4.0393 2.0173 2.2132 0.7112 29.2366 55.1340 20.9253 21.2081 28.6647 29.0319 43.0959 28.0594 63.1825 30.4055 41.7532 26.4486 31.2686 56.7708 57.9933 1.5484 1.5859 4.7563 4.5037 0.2427 0.2128 0.2491 2.8038 3.5894 2.0259 2.7501 3.7621 5.2321 0.9186 3.9498 4.7277 11.0354 2.5986 2.9071 2.3332 6.7669 8.8310 7.2390 7.4491 8.4584 1.9421 2.7696 3.9065 4.4450 6.4559 5.2295 2.2429 2.5754 3.3691 0.8561 3.4440 4.8592 3.5902 1.6350 3.7376 4.5090 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0.7534 0.7337 0.7158 0.7918 0.6602 0.7823 0.8512 0.8325 0.8132 0.8507 0.5013 0.7210 0.8556 0.8391 0.7436 0.8280 0.8454 0.6170 0.8541 0.6844 0.8258 0.7259 0.8410 0.4778 0.8055 0.7760 0.8499 0.8567 0.8429 0.4050 0.7549 0.1030 0.4592 0.2282 0.3829 0.4151 0.8558 0.8207 0.3390 0.8052 0.8524 0.5992 0.8539 0.3247 0.4238 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 1451.11073 1798.78919 2208.08528 0.99513 -0.09838 -0.00620 0.09835 0.99514 -0.00474 0.00664 0.00411 0.99997 1 0.05969 0.04815 0.03923 1.24370 1.00331 0.81733 149.40 187.42 208.68 283.93 321.46 335.05 388.59 458.62 502.90 553.28 715.57 727.11 757.26 899.23 906.00 1015.37 1061.38 1138.93 1153.47 1159.61 1187.41 1254.19 1305.21 1359.09 1395.06 1439.56 1465.22 1505.70 1546.39 1565.60 1640.14 1681.68 1690.16 1745.84 1758.91 1787.80 1815.64 1836.93 1854.30 1926.29 1980.96 2000.65 2027.51 2082.44 2104.41 2134.64 2144.07 2168.35 2177.61 2184.60 2220.66 2255.57 2262.35 2290.30 2359.96 2366.30 2370.83 2374.79 2388.10 3457.58 4579.14 4610.14 4611.18 4620.99 4648.59 4660.33 4678.65 4692.29 4708.91 4730.40 4752.24 4755.68 4765.99 4791.02 5268.53 0.254786 0.264871 0.265815 0.219748 -479.359370 -479.349285 -479.348341 -479.394408 1.545095D-04 MUNgauss RevisionA2.1 retrievium 30-Sep-2022 GDB_13 Smiles: CC1CC2C(C)C(C#C)C3C1N23 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 28.415617 24.200111 19.270356 23.663995 8 6 7 7 1 |36.858105| |12.479092|36.858105| |7.326644|12.386152|36.858105| |5.039565|7.731663|12.269675|36.858105| |4.220837|5.402433|7.386381|12.414636|36.858105| |3.679497|4.308084|6.047382|7.281565|12.499235|36.858105| |4.746135|5.656119|6.272246|7.915426|12.220838|7.227223|36.858105| |5.238337|5.350675|5.740464|5.703605|7.381447|6.340389|12.932979|36.858105| |4.985225|4.564494|4.755526|4.379855|5.226254|5.114037|7.163000|16.036636|36.858105| |5.359175|7.088967|6.446070|8.233023|7.937532|5.002755|12.410059|7.425986|5.227871|36.858105| |7.373298|12.587980|7.945322|8.135586|5.971405|4.253471|7.000833|5.667932|4.496084|12.858205|36.858105| |5.029503|7.816996|7.729690|12.800276|8.054526|5.011291|7.742537|5.282274|4.057938|13.011979|13.114469|53.358707| |17.536707|8.813417|6.634274|4.431412|3.736827|3.446988|3.953345|4.392687|4.362384|4.223828|5.435502|5.678744|0.500000| |17.533934|8.803086|5.401073|4.192503|3.579497|3.105108|4.097658|4.404538|4.246963|4.852437|6.700635|6.128209|0.302107|0.500000| |17.613215|8.773367|6.618969|4.857629|4.452261|3.950362|5.363787|6.701380|6.739554|5.570200|6.596675|6.470695|0.301150|0.301346|0.500000| |8.966576|17.508332|8.894521|6.375363|4.425389|3.653416|4.403815|4.105730|3.625268|5.508931|9.195890|9.098487|0.214990|0.215690|0.174031|0.500000| |6.028223|8.739714|17.571868|8.691563|5.690303|5.195397|4.688639|4.395655|3.861731|4.813716|5.878143|8.091781|0.170820|0.130336|0.145840|0.229121|0.500000| |7.190612|8.790861|17.614026|8.683764|7.347006|6.945886|6.536879|6.899618|5.895290|5.786543|6.274319|8.078173|0.188137|0.142909|0.206250|0.177977|0.304467|0.500000| |4.126479|5.931904|8.679454|17.608556|8.747116|6.403111|5.660941|4.370434|3.557540|5.871420|6.007058|12.337690|0.105796|0.098591|0.108362|0.153740|0.225849|0.181123|0.500000| |3.504228|4.402171|5.481543|9.040153|17.539962|8.977285|8.994649|5.625581|4.236309|6.933755|5.126477|10.061354|0.087056|0.085917|0.100892|0.105940|0.127487|0.145240|0.221201|0.500000| 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