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5.0115 9.0428 8.1227 8.5982 29.0710 18.5816 6.1866 5.2106 7.8701 7.1630 1.5454 10.1388 3.2496 3.3000 3.9137 0.7889 4.3617 3.8976 1.0564 2.8483 2.0198 1.0385 18.9008 6.0390 2.8159 13.6540 8.0073 6.9573 6.3444 4.4652 5.6696 11.5379 19.1952 4.4526 9.8575 5.2012 6.6647 3.9733 10.7423 8.4609 28.9851 9.7692 8.1667 5.2690 32.0041 33.2118 6.1266 5.0576 93.7201 36.9879 13.3162 1394.3389 99.9918 36.0403 93.6213 64.1143 89.6084 82.4062 57.3090 37.6443 39.1633 111.0364 184.2023 79.9663 85.1256 0.7411 0.7481 0.5558 0.7498 0.7079 0.5611 0.6724 0.7139 0.6788 0.0737 0.7500 0.7291 0.5396 0.3383 0.3598 0.5303 0.5562 0.7296 0.5484 0.5925 0.6155 0.5469 0.6636 0.3852 0.5050 0.5119 0.3950 0.7388 0.7307 0.7152 0.7429 0.2924 0.2405 0.2996 0.7402 0.5074 0.6527 0.1602 0.5057 0.2833 0.2749 0.5373 0.7439 0.2872 0.3835 0.7318 0.4853 0.2619 0.2436 0.2105 0.5335 0.7444 0.6148 0.1697 0.1398 0.6320 0.6296 0.8513 0.8559 0.7145 0.8570 0.8290 0.7189 0.8041 0.8330 0.8087 0.1372 0.8571 0.8433 0.7009 0.5055 0.5292 0.6930 0.7148 0.8437 0.7084 0.7441 0.7620 0.7071 0.7978 0.5561 0.6711 0.6772 0.5663 0.8498 0.8444 0.8340 0.8525 0.4525 0.3878 0.4611 0.8507 0.6732 0.7898 0.2761 0.6717 0.4415 0.4312 0.6990 0.8531 0.4462 0.5544 0.8451 0.6534 0.4151 0.3918 0.3479 0.6958 0.8535 0.7614 0.2901 0.2453 0.7745 0.7727

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

1209.96113 2594.49676 3325.75193 0.99989 0.01482 -0.00226 -0.01470 0.99882 0.04626 0.00294 -0.04622 0.99893 1 0.07158 0.03338 0.02604 1.49157 0.69560 0.54266 72.45 77.23 126.78 182.12 226.43 254.17 372.09 399.18 545.16 566.21 614.07 679.85 765.37 807.77 861.43 926.40 981.12 1098.73 1145.84 1150.48 1269.31 1331.96 1493.61 1573.04 1595.98 1608.96 1612.16 1618.34 1619.21 1645.54 1698.51 1789.58 1818.01 1864.85 1939.06 2061.44 2093.25 2096.46 2124.87 2195.94 2280.06 2285.83 2324.15 2637.64 2654.00 2700.34 2704.57 3761.39 4626.84 4693.99 4735.70 4810.56 4812.82 4835.25 4836.90 4954.64 4957.02 0.176573 0.187296 0.188240 0.138948 -509.115857 -509.105135 -509.104190 -509.153482 1.653262D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: C=CC1=NN=C(C=C)C(C1)C#N RHF 6-31G(d) (6D,10F) C1 159.079647 |X|Y|Z| 37.047175 23.990355 13.963796

23.152528 6 6 7 4 2

|36.858105| |14.419109|36.858105| |7.710760|12.881316|36.858105| |6.662158|8.030121|15.087358|53.358707| |4.504107|5.205675|8.304258|18.670430|53.358707| |3.785293|4.552360|7.021103|11.254487|20.589551|36.858105| |2.943609|3.365457|4.551012|7.064547|10.901252|12.880855|36.858105| |2.686584|2.944205|3.785296|6.118707|9.046061|7.710198|14.419826|36.858105| |3.876339|5.039898|7.718783|9.349345|10.663958|12.494559|7.392358|5.006338|36.858105| |5.027489|7.407086|12.620149|10.702038|9.442372|7.732492|5.043623|3.884018|12.455615|36.858105| |3.620307|4.598034|6.139597|7.658071|7.959850|7.686626|5.715065|4.304614|12.894967|7.634964|36.858105| |3.293921|4.027246|4.862388|6.212902|6.237211|5.477349|4.544118|3.694432|7.293457|5.462639|16.788154|53.358707| |17.743009|9.109293|7.005846|9.887732|6.637366|3.877606|3.041602|2.844449|3.719406|4.562041|3.430010|4.235703|0.500000| |17.725894|9.118890|5.522883|6.604447|4.891129|3.136028|2.531390|2.334191|3.259103|4.100164|3.124776|3.977003|0.287901|0.500000| |9.153963|17.694280|8.740980|7.888917|5.804840|3.999700|3.060534|2.658179|4.735877|6.990396|4.487621|5.479591|0.173802|0.219117|0.500000| |2.656452|3.058895|3.995939|5.786790|7.868032|8.736754|17.690223|9.157488|7.021274|4.726639|5.566773|6.104217|0.074756|0.064551|0.079608|0.500000| |2.845199|3.042998|3.878722|6.629376|9.872358|7.004796|9.109452|17.744234|4.533312|3.730606|3.986523|4.739350|0.085798|0.068211|0.074821|0.173833|0.500000| |2.333925|2.531627|3.135763|4.882798|6.589705|5.523373|9.121757|17.728128|4.091353|3.263722|3.649443|4.407371|0.068184|0.057310|0.064585|0.219321|0.287869|0.500000| |3.260286|4.088227|5.602453|6.888728|7.993265|8.899736|7.168991|4.789565|17.586808|8.837585|9.214260|8.374846|0.086952|0.078445|0.110777|0.223791|0.114965|0.113861|0.500000| |4.547183|6.153677|8.937236|8.913236|8.521031|6.836015|4.870175|3.799125|8.892947|17.519468|5.598794|5.814866|0.117439|0.105190|0.161766|0.129218|0.100529|0.089890|0.221800|0.500000| |4.777417|7.129921|8.855345|7.924754|6.885174|5.573866|4.079303|3.252454|8.770524|17.608070|7.137205|7.520586|0.114810|0.113560|0.222091|0.110687|0.086662|0.078330|0.204302|0.302210|0.500000| 508.710344 -2447.891119 869.601142 -69.715435 -1139.295068 630.002637 -509.292431 2.001144 BBF1B578C0000004 41B6A2A376FFFFFF 41513EF6730C30C2 40671FFFFFFFFFFF 3FF0000000000000 40EA7D1FFFFFFFFF