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34.3156 0.3671 51.8442 19.6279 14.0548 14.4099 4.4494 5.9590 1.9394 2.3068 2.3571 1.9961 0.3584 0.4765 0.3970 0.4972 1.2375 0.5121 1.1345 2.9199 4.2147 3.9802 3.1315 6.2744 9.7495 3.5291 9.3317 2.9625 18.9844 6.7291 1.4605 3.2376 7.9091 8.8784 2.5843 6.1897 2.0372 4.7897 3.9829 0.8832 12.9255 1.8825 19.7039 4.0450 22.4168 56.2171 3.5962 4.0970 18.8305 3.9460 19.8083 7.6949 16.1383 54.2856 3.0979 193.6124 22.3560 184.0254 10.6513 140.3976 51.6022 44.9453 100.4822 45.5473 119.5727 0.7135 0.6423 0.7319 0.6948 0.6992 0.6362 0.5869 0.6820 0.3858 0.5549 0.6047 0.3503 0.7475 0.6507 0.2674 0.5489 0.2701 0.6378 0.1179 0.3937 0.7489 0.7481 0.7470 0.7109 0.6752 0.5252 0.6399 0.4370 0.7077 0.6195 0.3693 0.6519 0.6509 0.5910 0.4834 0.3443 0.1844 0.4910 0.7371 0.5834 0.7429 0.7382 0.6974 0.7456 0.2217 0.1539 0.3866 0.2719 0.0500 0.0349 0.5191 0.7011 0.7463 0.3935 0.1830 0.7500 0.2735 0.8328 0.7822 0.8452 0.8199 0.8230 0.7776 0.7397 0.8110 0.5568 0.7138 0.7537 0.5189 0.8555 0.7884 0.4219 0.7087 0.4254 0.7788 0.2109 0.5650 0.8564 0.8559 0.8552 0.8310 0.8061 0.6887 0.7804 0.6082 0.8289 0.7651 0.5394 0.7893 0.7886 0.7429 0.6518 0.5122 0.3114 0.6586 0.8486 0.7369 0.8525 0.8494 0.8218 0.8543 0.3629 0.2668 0.5576 0.4276 0.0953 0.0675 0.6834 0.8243 0.8547 0.5648 0.3094 0.8571 0.4295

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 6 7 7 7 6 7 6 6 7 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1273.59913 2103.75689 2885.83797 0.99909 0.04186 0.00818 -0.04181 0.99910 -0.00727 -0.00848 0.00692 0.99994 1 0.06801 0.04117 0.03001 1.41704 0.85787 0.62538 45.79 156.04 173.30 264.79 275.29 305.70 339.13 464.05 491.59 560.48 582.92 690.43 750.55 816.38 897.36 971.95 1059.63 1076.04 1117.42 1186.25 1349.67 1441.45 1479.74 1524.24 1530.13 1563.08 1631.70 1708.81 1773.99 1809.20 1818.16 1859.85 1893.16 2045.26 2090.99 2099.59 2172.83 2243.40 2259.37 2274.26 2339.95 2346.22 2367.33 2376.63 2391.69 2420.34 2482.63 3798.82 4618.92 4629.57 4704.59 4714.06 4747.55 4785.10 4787.59 4928.73 4997.81 0.177708 0.188028 0.188972 0.141030 -542.278630 -542.268310 -542.267366 -542.315308 1.607983D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1(C)CN1N1N=CN=C1C#N RHF 6-31G(d) (6D,10F) C1 163.085795 |X|Y|Z| 32.820117 24.723098 14.274703

22.625770 8 6 7 4 4

|36.858105| |12.585644|36.858105| |7.474068|12.592626|36.858105| |7.367765|12.888719|7.368042|36.858105| |7.371413|12.952082|7.690481|13.130176|53.358707| |6.559831|7.742015|5.199981|7.876066|18.781008|53.358707| |5.935296|5.995718|4.140522|6.703865|10.732837|19.546522|53.358707| |4.588277|4.459291|3.396909|4.652992|7.608165|12.594810|19.905828|36.858105| |4.209724|4.235969|3.404669|4.177932|7.438500|11.979324|11.645467|14.197294|53.358707| |4.986888|5.455036|4.299823|5.186551|10.826885|19.516282|11.972605|9.244869|19.886584|36.858105| |4.271451|4.854951|4.336663|4.388818|8.950981|10.648925|7.318612|5.488976|10.613082|13.257716|36.858105| |3.667914|4.170860|4.063342|3.733725|7.073264|7.440349|5.568565|4.146658|7.412590|7.410532|16.801744|53.358707| |17.545384|8.870853|6.749638|5.564698|8.664496|8.328324|7.241140|4.481253|5.943813|5.184233|4.628148|5.461751|0.500000| |17.634932|8.765769|5.456207|7.008031|9.208188|9.549837|10.121354|5.472555|6.291161|5.159052|4.105896|4.683180|0.300769|0.500000| |17.561330|8.942071|6.894080|6.106769|7.493709|6.573096|6.234894|3.702176|4.634608|3.886450|3.472376|4.217824|0.301870|0.301695|0.500000| |6.729797|8.881678|17.548384|6.172598|7.683436|5.704983|4.875407|2.976432|3.977972|3.518791|3.491185|4.507613|0.164126|0.139235|0.202794|0.500000| |5.475418|8.851429|17.598042|7.019956|10.049406|6.641153|5.243853|3.202491|4.428340|4.130260|4.315502|5.652037|0.139703|0.122810|0.140474|0.300418|0.500000| |6.835079|8.866719|17.556880|5.534694|8.820994|6.651829|5.249744|3.304754|4.673770|4.349397|4.641392|6.124422|0.201549|0.139352|0.172095|0.300774|0.301492|0.500000| |5.409909|8.533211|6.779823|17.711500|12.190170|7.973843|6.921192|3.836327|4.833985|4.321539|3.894263|4.696887|0.121868|0.140808|0.135781|0.165184|0.206416|0.139673|0.500000| |6.928693|8.684978|5.431617|17.751886|12.013115|10.041946|10.546138|5.069397|5.735106|4.874683|3.919743|4.501931|0.143349|0.214200|0.163451|0.136504|0.140632|0.122532|0.291414|0.500000| |3.901069|3.686037|2.901963|3.881378|5.895660|8.394647|12.479938|17.820584|12.200101|6.159424|4.266018|4.655093|0.105613|0.130395|0.091278|0.072563|0.076200|0.078452|0.091592|0.120500|0.500000| 541.760164 -2647.740913 945.217908 -72.634658 -1233.397499 690.941162 -542.456337 2.001285 4047FFFFFFFFFFF7 41B970B50C000001 4152EEAA7417D060 4093500000000000 C026000000000000 41433421FFFFFFFF