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6.2162 20.3588 3.7911 5.5341 7.8055 23.1882 15.8161 12.5186 7.2973 3.5054 2.6098 2.6330 4.9188 3.6196 3.3388 4.4610 6.2641 2.9518 6.1973 3.1606 5.3267 4.0500 1.6485 1.7737 7.0030 2.3221 10.5466 1.8115 12.2029 11.7987 2.5743 2.0108 2.6271 0.8120 1.5616 3.6416 7.4827 4.9482 2.7898 5.7695 5.4387 5.3162 4.3077 11.3600 14.9027 34.3578 0.3648 4.2835 7.2127 16.5733 24.8130 10.1835 214.7955 40.6417 24.8739 84.2025 77.6175 98.0074 110.7988 50.2714 63.7844 41.0287 74.2425 115.6485 185.8490 78.0642 0.7384 0.7434 0.6774 0.6649 0.5354 0.6174 0.7162 0.5626 0.5138 0.7485 0.2690 0.7390 0.6089 0.2707 0.5850 0.6896 0.4205 0.3484 0.7500 0.4547 0.2123 0.7322 0.6188 0.7344 0.7165 0.6836 0.7500 0.5728 0.7362 0.7066 0.3882 0.7463 0.5905 0.7426 0.7500 0.5379 0.3844 0.7409 0.7081 0.4847 0.3340 0.3813 0.7320 0.2307 0.3653 0.3132 0.1838 0.2756 0.3165 0.1676 0.6322 0.5801 0.6420 0.2150 0.3694 0.1113 0.6620 0.8495 0.8528 0.8077 0.7987 0.6974 0.7635 0.8346 0.7201 0.6788 0.8561 0.4239 0.8499 0.7569 0.4260 0.7382 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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 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

800.82587 3000.95119 3439.41504 0.99992 -0.01291 -0.00033 0.01291 0.99964 0.02332 0.00003 -0.02332 0.99973 1 0.10816 0.02886 0.02518 2.25360 0.60139 0.52472 74.19 110.50 197.38 233.00 331.85 341.31 407.63 425.04 553.85 599.76 672.33 793.62 796.54 890.78 925.95 1011.20 1100.34 1117.94 1142.19 1230.61 1319.66 1362.50 1440.23 1461.37 1539.51 1574.27 1607.98 1621.57 1642.86 1667.14 1737.34 1751.89 1827.61 1935.79 1965.12 2066.60 2085.93 2093.68 2148.38 2210.20 2253.46 2281.83 2364.58 2666.60 2712.38 2723.09 2778.70 3758.16 4619.59 4682.63 4762.90 4795.99 4807.35 4831.92 4832.44 4837.01 4949.14 0.178408 0.188398 0.189342 0.142274 -509.107588 -509.097598 -509.096653 -509.143722 1.578702D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: C=CC1=NN=CCC(C=C1)C#N RHF 6-31G(d) (6D,10F) C1 159.079647 |X|Y|Z| 19.980637 12.791309 39.690896

21.647367 8 6 7 6 2

|36.858105| |14.430271|36.858105| |7.671815|12.796329|36.858105| |6.673378|8.066361|15.123443|53.358707| |4.540257|5.229937|8.326069|18.998273|53.358707| |3.764489|4.403802|6.520150|11.474337|20.686131|36.858105| |3.694386|4.480274|6.237956|9.222867|10.527975|12.645909|36.858105| |3.425091|4.326634|5.844237|7.299603|7.827463|7.580374|12.325074|36.858105| |3.898838|5.247564|7.454009|7.952746|7.922893|6.348602|7.325528|12.539948|36.858105| |5.114638|7.605323|12.749811|10.489126|9.006065|6.081595|6.168440|7.400056|14.407904|36.858105| |2.752439|3.303198|4.223248|5.554923|6.395987|6.215634|7.693200|12.856928|7.820629|5.228315|36.858105| |2.383356|2.782274|3.433687|4.599384|5.339528|4.968012|5.511705|7.280460|5.567828|4.120783|16.785269|53.358707| |17.739916|9.108930|6.967891|9.865650|6.709233|3.917953|3.657101|3.258077|3.605055|4.608852|2.671903|3.178150|0.500000| |17.723244|9.122503|5.504002|6.616133|4.922783|3.123205|3.130761|2.967181|3.334549|4.170956|2.436573|2.910474|0.287974|0.500000| |9.158336|17.687305|8.721086|7.922473|5.813853|3.832182|4.098961|4.239310|5.263257|7.223775|3.245308|3.727581|0.173803|0.219249|0.500000| |3.140287|3.555745|4.859508|8.047841|13.107292|17.685204|8.564907|6.227038|5.206838|4.809459|6.144779|7.260976|0.091347|0.074321|0.088166|0.500000| |3.124537|3.625082|4.630249|6.901312|7.939478|8.926137|17.583772|8.855475|5.445564|4.597581|7.293766|7.668629|0.086735|0.075603|0.093987|0.216131|0.500000| |4.304804|5.276374|7.070973|10.335030|9.677792|8.893104|17.625647|8.839684|6.507377|6.142976|5.617138|5.842098|0.116620|0.100190|0.132059|0.172922|0.302684|0.500000| |3.256503|4.079479|5.014679|6.126738|6.145071|5.544085|8.854656|17.518753|8.965199|6.042425|9.249475|8.389926|0.084427|0.080310|0.115977|0.131551|0.211744|0.219807|0.500000| |3.343312|4.317954|5.477395|6.078838|6.158464|4.870208|5.399580|8.727170|17.695860|9.305866|7.367357|7.758815|0.085797|0.081994|0.125197|0.120174|0.123042|0.134347|0.204814|0.500000| |4.897062|6.965302|8.822200|8.032973|7.024797|4.650735|4.583290|5.445770|9.322029|17.674804|4.323020|4.905255|0.120465|0.114896|0.197827|0.109181|0.101723|0.127129|0.132211|0.231432|0.500000| 508.695414 -2455.021286 873.061690 -69.716107 -1142.980288 633.694293 -509.285995 2.001161 BBF79CA100000003 41B7541AFBFFFFFE 4151C62CF0C30C2F 4093D3FFFFFFFFFF C008000000000000 413C1EF6FFFFFFFF