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33.9832 14.6685 28.3490 3.2378 4.7356 27.3333 62.3126 14.4027 2.6773 4.1624 4.0229 8.3014 1.8338 4.1764 2.8323 2.5944 4.1605 2.6647 3.6569 4.3644 8.7682 2.2692 2.4007 0.8751 12.5437 6.9620 4.0330 2.5493 7.2478 7.4829 4.0028 3.7358 1.2916 7.2481 1.5920 3.1146 3.6016 3.2038 1.8523 4.4839 6.3569 1.8385 15.9979 5.6725 10.7383 9.3016 1.3685 0.4598 4.2397 15.6473 8.3362 12.1421 19.6836 91.2448 349.8544 62.1971 52.1010 133.3004 84.6792 100.4663 40.2609 61.2233 140.7574 25.4927 109.6313 0.7490 0.7123 0.6613 0.7446 0.7333 0.7347 0.7492 0.7308 0.6109 0.7359 0.6254 0.3658 0.7499 0.7428 0.7010 0.7497 0.1860 0.3116 0.1362 0.7475 0.7429 0.2484 0.7034 0.6117 0.1807 0.0551 0.5748 0.7440 0.5801 0.5950 0.5999 0.7493 0.1507 0.7500 0.6916 0.5084 0.6521 0.6418 0.7439 0.5291 0.7500 0.7184 0.7075 0.4315 0.2056 0.2752 0.3047 0.2710 0.3167 0.1484 0.1393 0.6125 0.7246 0.7416 0.1791 0.2225 0.2895 0.8565 0.8320 0.7961 0.8536 0.8461 0.8471 0.8566 0.8445 0.7585 0.8478 0.7695 0.5357 0.8570 0.8524 0.8242 0.8569 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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

939.68376 2778.39830 3107.33111 0.99974 -0.01633 0.01610 0.01651 0.99980 -0.01105 -0.01592 0.01131 0.99981 1 0.09217 0.03117 0.02787 1.92058 0.64956 0.58080 96.84 135.14 187.93 259.73 302.09 350.83 386.45 475.86 524.86 635.04 704.18 759.28 807.02 849.94 898.62 966.65 1023.24 1129.75 1137.29 1167.39 1190.07 1221.90 1332.66 1416.18 1435.40 1481.52 1511.94 1613.67 1633.37 1669.90 1769.10 1796.49 1854.24 1972.81 2018.83 2041.83 2083.35 2130.47 2161.28 2214.65 2254.21 2340.60 2358.18 2399.04 2721.61 2758.17 3475.36 3755.61 4632.06 4653.84 4687.50 4710.61 4762.98 4815.87 4850.44 5270.51 5476.25 0.179353 0.189391 0.190335 0.143573 -509.066525 -509.056488 -509.055544 -509.102306 1.568405D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: C#CC1=NNCC(C=CC1)C#N RHF 6-31G(d) (6D,10F) C1 159.079647 |X|Y|Z| 20.299774 15.269055 36.909347

22.532700 8 6 7 6 2

|36.858105| |16.050373|36.858105| |7.230315|13.148936|36.858105| |5.568289|8.233703|15.140188|53.358707| |4.004627|5.294230|8.435101|18.419880|53.358707| |3.474786|4.369769|6.194345|10.772234|17.786258|36.858105| |3.192801|3.921513|5.352513|7.618482|10.208764|12.313455|36.858105| |3.624405|4.450121|5.868950|7.211348|7.904269|7.296506|12.510186|36.858105| |4.490249|5.715742|7.644661|7.929893|7.707738|5.877534|7.490326|14.439764|36.858105| |5.343500|7.530535|12.567867|10.497932|9.425801|5.766973|6.126560|7.566080|12.603092|36.858105| |2.833771|3.419172|4.565881|6.376591|8.762754|7.661297|12.883685|7.675569|5.967678|5.593237|36.858105| |2.551856|3.016024|3.876888|5.358616|7.040678|5.481224|7.288619|5.476686|4.749640|4.738141|16.782056|53.358707| |18.019159|8.489324|5.159937|5.842954|4.473990|2.930834|2.729865|3.075837|3.694016|4.181012|2.454827|3.050059|0.500000| |3.591334|4.529418|6.334433|13.524745|25.979386|9.510828|5.777624|4.512241|4.367485|5.189607|5.318733|6.221692|0.083940|0.500000| |2.950457|3.569481|4.703945|8.079950|12.625129|17.582696|8.947891|5.468761|4.479399|4.444660|7.002365|7.315161|0.070855|0.249220|0.500000| |3.666443|4.551418|6.040899|10.410725|12.272898|17.552210|8.861616|6.844385|5.609090|5.212650|5.589028|5.801559|0.086097|0.204648|0.302085|0.500000| |2.789084|3.305209|4.201863|6.046283|7.623774|9.021450|17.552660|9.034091|5.672879|4.597304|9.281377|8.426294|0.067739|0.131887|0.228776|0.215477|0.500000| |3.225124|3.775351|4.561222|5.712782|6.084878|5.641371|8.649401|17.705447|9.244180|5.482619|5.995749|6.273114|0.078227|0.102456|0.127979|0.157920|0.231252|0.500000| |4.519492|5.361405|6.100527|6.364441|5.929050|4.501794|5.454726|9.261762|17.698991|8.608179|4.583713|5.268710|0.106187|0.098637|0.100703|0.125155|0.127145|0.226613|0.500000| |5.615911|7.311666|8.953594|7.933755|6.957101|4.346284|4.621015|5.683703|8.921197|17.605751|4.453280|5.476687|0.124166|0.115510|0.098786|0.112587|0.103016|0.126484|0.221654|0.500000| |4.285748|5.679650|8.997549|9.781013|10.651619|6.116715|6.599150|6.903761|8.861916|17.613976|6.940068|8.203134|0.097002|0.161729|0.134746|0.140556|0.133539|0.139463|0.175181|0.301423|0.500000| 508.658754 -2462.765646 877.305044 -69.726052 -1146.527900 637.282026 -509.245874 2.001154 3CE0000000000000 41B7E94F60000002 415237DAF3CF3CF5 40ACC5FFFFFFFFFF 4008000000000002 413C1EF6FFFFFFFF