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147.0995 5.5091 26.1998 0.0200 7.3173 10.6042 1.1682 14.0374 10.2557 76.8667 22.3105 13.0029 44.1843 5.8812 15.3494 82.4770 5.0671 56.3804 7.1663 5.8314 19.4648 63.0999 330.7150 52.7925 98.2835 122.9812 0.0745 28.5076 32.3785 28.4671 22.0621 11.7347 14.2779 38.9795 59.0524 10.1953 38.2243 11.2162 0.1403 2.3667 3.7350 0.5367 0.0862 5.9681 1.2868 2.2303 2.3299 1.3527 2.2056 14.4547 1.7110 11.4536 1.7389 4.2607 0.6579 6.1121 4.0539 3.2247 8.8654 6.6086 2.5186 1.9551 2.1588 3.1785 9.5413 4.8071 0.7297 1.4425 1.1758 1.5515 29.7616 1.8513 15.0984 8.4706 1.8055 8.6166 6.1052 17.6898 15.5466 15.1664 3.2421 20.6151 3.8446 6.6527 7.3256 26.3235 25.0633 14.3896 13.2821 143.0647 135.5318 93.9328 74.5555 61.8540 60.6834 71.7354 174.3871 34.8416 109.1202 48.8449 53.2666 0.7156 0.7451 0.7418 0.7374 0.6731 0.6680 0.7384 0.7444 0.1633 0.7078 0.7485 0.7498 0.6031 0.5652 0.6564 0.4289 0.4351 0.3632 0.5084 0.7500 0.1416 0.4461 0.2867 0.7500 0.6560 0.6613 0.3237 0.1452 0.7454 0.5227 0.7167 0.7477 0.2389 0.5135 0.5364 0.7481 0.3738 0.6171 0.1918 0.1624 0.4078 0.3121 0.1619 0.7498 0.7454 0.7199 0.7309 0.4589 0.7330 0.2460 0.7442 0.2953 0.0203 0.1073 0.7491 0.6845 0.3430 0.6188 0.1945 0.2356 0.1618 0.1587 0.5960 0.8343 0.8539 0.8517 0.8489 0.8046 0.8010 0.8495 0.8535 0.2808 0.8289 0.8562 0.8570 0.7524 0.7222 0.7925 0.6003 0.6064 0.5328 0.6741 0.8571 0.2481 0.6170 0.4456 0.8571 0.7923 0.7962 0.4891 0.2536 0.8541 0.6866 0.8350 0.8556 0.3857 0.6785 0.6982 0.8559 0.5442 0.7632 0.3218 0.2795 0.5793 0.4757 0.2786 0.8570 0.8541 0.8371 0.8446 0.6291 0.8459 0.3949 0.8533 0.4560 0.0398 0.1938 0.8565 0.8127 0.5108 0.7645 0.3256 0.3814 0.2786 0.2739 0.7469 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 6 6 6 6 7 6 7 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 831.03638 3467.74407 4268.30564 0.99995 -0.00963 -0.00029 0.00963 0.99994 0.00465 0.00024 -0.00465 0.99999 1 0.10422 0.02498 0.02029 2.17168 0.52044 0.42282 70.60 138.67 142.39 172.58 243.28 342.61 344.22 374.48 477.21 484.43 505.18 569.44 705.20 792.95 823.75 863.39 931.96 936.15 1017.63 1133.36 1176.50 1189.10 1213.80 1303.28 1309.46 1335.53 1475.24 1511.45 1567.43 1578.26 1598.49 1672.38 1740.88 1776.92 1825.42 1898.35 1935.60 1977.05 2031.37 2123.81 2157.38 2252.61 2276.72 2354.47 2358.71 2376.28 2380.24 2428.12 2556.73 2613.57 2648.39 3481.22 4603.35 4617.61 4675.27 4737.45 4738.71 4839.78 4873.78 5272.19 5383.44 5504.68 5561.57 0.202679 0.213897 0.214841 0.165243 -510.292851 -510.281633 -510.280689 -510.330287 1.663525D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1=CC=NC(NCC#C)=C1N RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 44.262158 22.865977 8.329359 20.352197 6 6 7 5 1 |36.858105| |12.612751|36.858105| |7.528541|13.576595|36.858105| |5.043823|7.978268|13.928457|36.858105| |4.436078|6.842469|8.015917|14.312068|53.358707| |5.011877|7.958099|7.050517|8.411284|19.805543|36.858105| |3.876381|5.229855|4.665873|5.398318|11.197670|13.794224|53.358707| |3.070155|3.947770|3.847806|4.706310|9.535552|7.823194|17.889900|36.858105| |2.611520|3.161949|3.011618|3.463632|6.217128|5.170164|10.833303|12.937440|36.858105| |2.305592|2.694771|2.552894|2.852749|4.846881|3.979628|7.539728|7.164462|16.054745|36.858105| |7.561631|13.845665|7.998653|7.024796|10.821395|13.474810|10.825842|5.124359|3.986858|3.302128|36.858105| |6.411735|7.709737|5.122800|4.622208|7.121239|7.889575|9.572010|4.594198|3.944051|3.395771|13.461179|53.358707| |17.531198|8.820451|5.906609|4.330195|5.395186|4.544967|5.004234|2.938887|2.545336|2.269295|6.615852|8.578743|0.500000| |17.536861|8.827511|5.818672|4.303781|5.400395|4.582845|5.067514|2.937161|2.553552|2.279464|6.755647|8.862830|0.301543|0.500000| |17.598641|8.868663|7.281761|4.788497|5.427297|4.195080|4.496342|2.731806|2.335787|2.076846|5.593538|6.431428|0.302374|0.302160|0.500000| |6.950619|8.832640|17.732026|8.963507|7.765099|5.045786|5.028595|3.182954|2.581306|2.234702|5.664886|5.618506|0.153362|0.149732|0.222482|0.500000| |4.091563|5.647081|8.948208|17.710339|12.688898|5.922115|5.949387|4.138847|3.136850|2.624395|5.030477|4.991483|0.099943|0.099164|0.113223|0.214826|0.500000| |3.845942|4.913082|4.168080|4.504238|8.303930|9.536173|25.983627|9.191205|7.517923|5.667664|7.520692|11.021455|0.105117|0.103463|0.089619|0.093945|0.103143|0.500000| |2.977579|3.816275|3.842323|4.792581|9.448512|6.959499|12.262908|17.530088|9.074863|5.987220|4.728892|5.642867|0.080343|0.077330|0.074525|0.089142|0.120060|0.203808|0.500000| |2.942063|3.782211|3.844543|4.882323|9.845123|7.002355|12.525253|17.627093|9.076891|5.967772|4.672051|5.519835|0.076576|0.078728|0.074028|0.089146|0.123239|0.181295|0.304246|0.500000| |2.077550|2.371184|2.244702|2.464668|4.049987|3.285923|5.851452|5.126755|8.491515|18.025111|2.840539|4.043685|0.057143|0.057439|0.052337|0.055391|0.063640|0.124630|0.126160|0.125771|0.500000| |5.216168|6.075506|4.428570|4.168593|6.571345|7.065188|9.735950|4.677488|4.164179|3.622703|9.442198|25.870762|0.137366|0.157303|0.112968|0.101326|0.094196|0.225981|0.111813|0.116607|0.088161|0.500000| |7.485520|7.327888|4.781783|4.084641|5.879747|5.811808|7.003594|3.708812|3.283064|2.913788|9.393161|25.997163|0.218539|0.224383|0.146049|0.112101|0.092294|0.160008|0.095542|0.093185|0.072531|0.325059|0.500000| 509.918547 -2490.365887 891.126319 -70.573351 -1159.894373 649.398840 -510.495532 2.001132 BBF1B578C0000000 41AF4E428FFFFFF9 41474C19B88EE236 4066000000000000 BBC79CA100000000 40E6863FFFFFFFFF