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45.3385 28.0349 5.0938 30.9469 16.1460 15.2754 2.0317 59.1346 4.8053 7.0981 0.2867 4.0587 3.7317 1.2640 1.7189 3.4935 3.9232 3.8418 1.2501 4.7187 10.5195 3.2760 4.3363 5.3580 3.0863 0.9133 3.0673 6.2806 2.4113 2.9258 6.8288 4.0911 1.1666 5.1509 11.9135 3.0443 2.2533 0.8581 3.8750 1.2273 7.0661 5.1784 23.8588 1.2121 16.4405 7.6813 4.4626 13.0654 31.5566 14.4258 20.4525 19.4434 39.8531 1.2284 72.2163 124.1002 105.4319 168.4469 98.7125 99.1448 84.5476 96.4778 142.8521 74.9694 31.6979 0.7481 0.7330 0.6840 0.7500 0.7128 0.7500 0.7053 0.6766 0.6761 0.2630 0.6590 0.6179 0.3335 0.6288 0.4857 0.3083 0.5997 0.4979 0.7252 0.0772 0.6467 0.5264 0.4895 0.6018 0.7489 0.2679 0.1850 0.7091 0.7387 0.7500 0.2621 0.4131 0.7446 0.7180 0.6905 0.3298 0.5933 0.7493 0.1882 0.6360 0.3291 0.6929 0.7490 0.7491 0.2523 0.3783 0.2624 0.2858 0.2314 0.0182 0.7499 0.2113 0.7441 0.5041 0.2806 0.2967 0.2435 0.8559 0.8459 0.8123 0.8571 0.8323 0.8571 0.8272 0.8071 0.8067 0.4164 0.7945 0.7639 0.5002 0.7721 0.6539 0.4713 0.7498 0.6648 0.8407 0.1434 0.7854 0.6898 0.6573 0.7514 0.8564 0.4226 0.3123 0.8298 0.8497 0.8571 0.4153 0.5846 0.8536 0.8358 0.8169 0.4960 0.7448 0.8567 0.3167 0.7775 0.4953 0.8186 0.8565 0.8565 0.4029 0.5489 0.4157 0.4445 0.3758 0.0357 0.8571 0.3488 0.8532 0.6703 0.4382 0.4576 0.3916

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 6 6 6 7 7 6 6 6 6 6 6 7 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

1064.66171 2314.11748 2912.04346 0.99984 -0.01572 0.00820 0.01584 0.99975 -0.01585 -0.00795 0.01597 0.99984 1 0.08135 0.03743 0.02974 1.69513 0.77988 0.61975 113.23 144.32 197.62 231.65 317.41 383.15 392.91 505.87 622.71 692.67 736.39 803.03 844.80 980.35 1011.17 1055.39 1161.06 1163.82 1174.37 1215.22 1249.15 1301.69 1386.91 1418.69 1467.83 1543.70 1604.87 1624.44 1642.78 1690.32 1831.24 1883.55 1924.44 1988.34 2043.38 2105.70 2139.86 2164.58 2191.70 2261.20 2303.51 2327.36 2334.01 2360.75 2498.96 2569.83 2763.90 3476.46 4608.88 4615.94 4698.62 4705.91 4718.44 4734.76 4863.62 5007.22 5272.18 0.179039 0.188618 0.189562 0.143735 -509.111414 -509.101835 -509.100891 -509.146717 1.537012D-04 MUNgauss RevisionA2.1 retrievium 20-Dec-2022 GDB_13 Smiles: CC1=CN2N=CCC(C#C)C2=N1 RHF 6-31G(d) (6D,10F) C1 159.079647 |X|Y|Z| 22.552968 35.058128 13.859750

22.211741 9 6 7 6 3

|36.858105| |12.739821|36.858105| |7.411835|14.104929|36.858105| |5.235930|8.792768|13.863065|53.358707| |3.865966|5.449465|7.812528|18.948345|53.358707| |3.263089|4.376148|5.424511|11.684760|20.626619|36.858105| |3.217119|4.267656|4.708670|9.580132|10.560201|12.624163|36.858105| |3.825826|5.274880|5.277084|10.576798|8.925582|7.549824|12.356902|36.858105| |3.387903|4.395943|4.389343|7.968435|7.308884|5.996170|7.646534|12.899940|36.858105| |2.995869|3.689138|3.683927|6.205271|5.938609|4.733945|5.412221|7.153942|16.059554|36.858105| |5.366757|8.954890|8.696885|19.210927|10.641056|6.946963|7.767248|12.675028|7.750205|5.435357|36.858105| |7.608769|13.801713|8.520699|11.871768|7.400077|4.768686|5.189281|7.541770|5.788998|4.533869|14.813160|53.358707| |17.554788|8.915395|5.837414|6.170058|4.707530|3.020763|3.065852|3.604628|3.125214|2.752232|4.827923|9.195747|0.500000| |17.558192|8.921409|5.829927|6.158458|4.704195|2.984299|2.979931|3.619928|3.366039|3.055481|4.831078|9.222900|0.302296|0.500000| |17.570021|8.908679|6.964956|6.440329|5.013271|3.061735|2.916672|3.313262|2.982459|2.684345|4.469861|7.628791|0.300846|0.300820|0.500000| |6.250130|8.572775|17.841850|12.142076|9.482850|4.826840|3.998454|4.189581|3.646899|3.182007|5.946894|7.882797|0.140008|0.139632|0.188135|0.500000| |2.791110|3.557454|4.331822|8.119869|13.112643|17.715060|8.500302|5.489918|4.850431|4.136113|4.995978|5.119867|0.072313|0.071670|0.074218|0.113594|0.500000| |3.173025|4.122479|4.468741|8.456009|8.859410|9.029614|17.501252|8.831267|5.604419|4.238768|6.771649|6.700030|0.086388|0.080188|0.080080|0.106741|0.192520|0.500000| |2.750798|3.481351|3.759489|6.997656|7.895908|8.901434|17.608882|8.754368|7.216510|5.537670|5.610695|5.647992|0.073254|0.072239|0.069970|0.091805|0.215731|0.302502|0.500000| |3.653934|4.757244|4.452413|7.907444|6.703219|5.551033|8.797260|17.598853|9.120519|5.997586|9.006996|9.484137|0.099468|0.096808|0.086796|0.100285|0.121917|0.222359|0.202222|0.500000| |2.679564|3.175875|3.171110|5.092884|4.971876|3.886928|4.228329|5.121191|8.492541|18.023134|4.240177|5.080534|0.068461|0.077017|0.067683|0.078224|0.098636|0.096124|0.122721|0.126260|0.500000| 508.749719 -2506.089780 898.949454 -69.828804 -1168.219410 658.928955 -509.290454 2.001063 4038000000000000 41B4BC1287FFFFFE 414F987DC30C30C0 40A6DC0000000000 C01C000000000000 41677A9020000001