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2.5042 0.3319 0.2775 1.5142 3.7624 1.5781 3.0765 2.4950 2.3628 1.9581 7.3841 1.7129 11.8560 4.6439 11.9111 44.7287 45.8178 45.2603 2.0107 42.5205 6.1414 9.2304 14.9129 28.2406 43.1126 14.4132 1.7510 4.6339 1.4224 10.6067 9.0459 43.1873 1.5179 0.9809 4.3342 3.3221 1.3643 2.5022 14.5495 8.5823 14.8306 2.6186 8.9309 4.7597 5.8606 5.8138 10.7299 0.3078 1.0473 24.8308 1.4456 6.4725 0.5878 29.3003 47.8157 28.3927 41.8606 34.2667 26.8512 65.2658 53.3906 15.1991 22.0603 11.4498 59.4569 0.3332 6.6495 5.6818 2.4850 4.5457 2.6163 3.5444 5.9039 1.5905 5.2364 4.4196 3.2938 5.2408 7.2290 3.2506 5.5965 11.8050 4.2357 7.3581 3.2166 3.9302 9.6142 5.8410 1.8104 3.9608 8.8113 2.2555 1.9399 2.8461 2.8811 3.5721 0.5616 7.3749 8.1365 2.2738 4.4958 4.4607 2.9269 18.4842 5.5977 2.4738 4.7148 7.8157 9.4644 2.4634 3.4734 6.4547 0.5723 3.5085 25.0746 15.4320 23.6063 9.2863 1.6312 58.1406 32.5325 128.5615 40.4434 175.2461 73.4959 97.3269 109.0680 116.3860 150.2497 71.3048 108.9189 117.1485 66.9135 35.0884 46.3601 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 6 6 7 6 6 6 6 6 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 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 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 1153.10638 2345.49475 2853.72275 0.99979 0.02004 -0.00463 -0.02002 0.99979 0.00349 0.00470 -0.00340 0.99998 1 0.07511 0.03693 0.03035 1.56511 0.76945 0.63242 89.28 153.39 177.20 297.84 358.15 392.49 488.77 511.21 591.44 653.03 672.08 752.55 817.59 875.12 982.98 1073.82 1109.09 1126.07 1151.99 1158.30 1243.92 1321.90 1334.49 1340.75 1384.42 1415.55 1465.12 1529.79 1532.19 1549.49 1567.59 1601.98 1640.64 1752.83 1783.99 1849.35 1861.35 1905.54 1935.14 1970.23 2037.67 2063.46 2064.55 2112.06 2138.92 2149.38 2170.71 2206.65 2275.02 2342.32 2347.43 2364.36 2365.66 2711.01 2745.93 3461.20 4586.29 4590.32 4603.66 4637.81 4641.04 4647.44 4682.30 4698.94 4787.32 4845.56 4904.47 5271.20 5378.25 0.229989 0.239780 0.240724 0.194611 -478.227479 -478.217688 -478.216744 -478.262857 1.546638D-04 MUNgauss RevisionA2.1 retrievium 12-Jun-2022 GDB_13 Smiles: C=C1CC=C2C1NCCC2C#C RHF 6-31G(d) (6D,10F) C1 159.104799 |X|Y|Z| 23.159502 34.487687 15.859480 23.310991 9 6 7 8 1 |36.858105| |14.464791|36.858105| |7.510411|12.509632|36.858105| |5.231108|8.040957|12.605784|36.858105| |5.237974|8.042705|8.097507|14.448576|36.858105| |7.560950|12.520162|7.709121|8.078765|12.573912|36.858105| |6.341342|7.634524|5.227561|5.475205|7.667321|13.071559|53.358707| |4.290830|5.047565|4.067204|4.666530|6.700932|7.896356|17.804277|36.858105| |3.673737|4.502953|4.084790|5.246124|7.689089|6.531081|10.344043|12.410086|36.858105| |3.816480|5.019438|4.967848|7.441182|12.618831|7.352389|8.646749|7.460314|12.310975|36.858105| |3.345652|4.208036|4.109003|5.489570|7.740179|5.918108|6.901083|6.070081|7.636714|12.876491|36.858105| |2.951346|3.562565|3.468524|4.297267|5.436642|4.692585|5.604768|4.811883|5.400274|7.142866|16.041143|36.858105| |17.692378|9.098563|6.794823|4.582298|4.297440|5.439106|6.428974|3.480355|3.106229|3.249608|2.882799|2.583654|0.500000| |17.717935|9.123134|5.427408|4.307030|4.607967|6.884126|9.197986|4.503211|3.625635|3.586448|3.213857|2.875224|0.288332|0.500000| |6.368785|8.763115|17.500992|8.823238|6.277628|6.096175|5.827620|3.485889|3.480202|4.266691|3.812521|3.354942|0.171581|0.133150|0.500000| |6.759572|8.752254|17.534400|8.759683|6.044658|5.768279|6.126997|3.573890|3.626089|4.176948|3.440216|2.946299|0.191678|0.137551|0.303170|0.500000| |4.109812|5.598102|8.362578|17.700828|8.948135|5.608965|5.842175|3.917178|4.625308|6.534846|5.019207|4.029332|0.105088|0.096830|0.195486|0.200013|0.500000| |6.417750|8.819396|6.146238|6.309347|8.889845|17.499576|12.608600|7.018357|5.630742|6.465652|6.251134|5.290406|0.133779|0.173494|0.153819|0.130112|0.132136|0.500000| |6.409616|7.360969|5.273754|5.401700|6.868821|9.438335|25.856385|9.389537|6.913788|5.658667|4.324576|3.534195|0.136775|0.183733|0.116005|0.133949|0.119755|0.183551|0.500000| |3.800115|4.187481|3.434401|3.796257|4.960338|5.706527|12.516681|17.566715|8.827379|5.460091|4.649487|3.918877|0.087926|0.113898|0.082812|0.087036|0.091606|0.144085|0.226382|0.500000| |3.962973|4.589473|3.731377|4.217478|5.921912|7.083219|12.529570|17.551056|8.828658|6.732084|6.647817|5.610681|0.090025|0.117016|0.092469|0.089720|0.099624|0.208514|0.182172|0.303614|0.500000| |3.631006|4.377854|4.079490|5.183073|6.842930|5.760982|9.316179|8.850062|17.514707|8.869708|5.599819|4.227447|0.086777|0.098328|0.094417|0.104882|0.130192|0.131358|0.201630|0.214329|0.173638|0.500000| |3.059857|3.608027|3.347746|4.173136|5.568976|4.881678|7.555249|8.790547|17.553921|8.771572|7.148955|5.465631|0.073552|0.084942|0.082026|0.083987|0.107357|0.125988|0.141894|0.212158|0.213226|0.302072|0.500000| |3.332643|4.258821|4.553141|6.992165|8.916632|5.462886|6.613166|5.482341|8.800201|17.553242|9.146488|6.012072|0.081570|0.086008|0.110159|0.111070|0.198534|0.134420|0.129002|0.123334|0.137672|0.221281|0.207032|0.500000| |2.635768|3.084179|3.003741|3.551420|4.241245|3.865439|4.713511|3.951390|4.221270|5.115701|8.487796|18.025537|0.065025|0.071975|0.082594|0.071971|0.093881|0.122691|0.083650|0.093375|0.128849|0.095873|0.121291|0.126548|0.500000| 478.124264 -2468.683294 903.726579 -68.443668 -1155.276120 676.818653 -478.457467 2.000697 4037FFFFFFFFFFFD 419C20908FFFFFF9 4134EE8F4D653590 40DE657FFFFFFFFE 4024000000000000 4160E251E0000001