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9.1303 16.1214 5.8609 6.6107 6.7994 9.5290 9.5209 22.6022 7.1024 3.4823 6.4302 3.0263 6.4708 3.0615 4.1720 6.3691 1.5950 6.0524 3.1472 4.2626 1.9113 0.9941 4.5278 9.6586 1.0128 3.2494 6.5819 8.7273 2.6328 7.2925 7.1911 2.2151 4.1993 1.3191 5.0193 2.3709 5.1062 2.3036 6.0079 6.2585 4.0496 7.9668 6.0941 10.2732 5.9438 14.0562 35.0443 7.7446 14.7886 33.9940 26.8914 218.8332 59.5559 28.6328 18.6051 92.5276 32.4411 34.8779 115.2029 146.8805 80.5783 123.1804 59.7399 78.2059 76.1048 0.7466 0.7161 0.7371 0.7304 0.6966 0.5116 0.7054 0.7054 0.6684 0.4359 0.2382 0.5499 0.5397 0.7019 0.4407 0.7406 0.6553 0.7498 0.4230 0.3139 0.7082 0.1939 0.7494 0.7499 0.7323 0.7046 0.7389 0.7497 0.5465 0.7491 0.7426 0.6031 0.5695 0.5926 0.6234 0.6815 0.6950 0.3093 0.3366 0.5037 0.6709 0.3211 0.2305 0.2060 0.2623 0.2368 0.5742 0.2551 0.7273 0.7444 0.1779 0.1283 0.6127 0.1748 0.6052 0.6245 0.2778 0.8549 0.8345 0.8487 0.8442 0.8212 0.6769 0.8273 0.8272 0.8012 0.6071 0.3848 0.7096 0.7011 0.8248 0.6118 0.8510 0.7918 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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

945.41460 2876.64324 3124.25639 0.99984 0.01456 0.01004 -0.01397 0.99828 -0.05688 -0.01086 0.05673 0.99833 1 0.09161 0.03011 0.02772 1.90894 0.62738 0.57765 56.09 118.22 163.73 202.38 267.88 326.57 371.06 383.53 549.84 575.55 618.69 741.02 762.34 840.29 876.23 941.75 960.28 1045.79 1061.51 1115.84 1145.12 1238.94 1298.35 1499.35 1558.42 1581.02 1586.80 1605.10 1624.66 1629.50 1653.52 1684.70 1749.57 1825.80 1852.41 1930.52 1971.82 2079.28 2093.22 2221.76 2281.21 2292.36 2382.02 2661.01 2688.29 2692.32 2742.27 3761.90 4802.81 4804.14 4827.70 4829.58 4859.84 4894.69 4936.62 4943.52 5515.16 0.176904 0.187475 0.188419 0.139982 -509.100094 -509.089523 -509.088579 -509.137016 1.624585D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: C=CC1=NNC(C=C)(C=C1)C#N RHF 6-31G(d) (6D,10F) C1 159.079647 |X|Y|Z| 19.854983 15.984115 37.776483

22.887229 6 6 7 4 2

|36.858105| |14.431511|36.858105| |7.664538|12.857769|36.858105| |6.603178|8.006497|15.078756|53.358707| |4.492589|5.239423|8.431380|18.916910|53.358707| |3.702371|4.490904|6.852190|10.644297|17.875591|36.858105| |3.331272|3.944200|5.367043|8.065999|10.269598|12.482767|36.858105| |3.443213|3.924505|5.010345|7.878779|8.845799|7.544124|14.469861|36.858105| |3.897791|5.094063|7.886610|9.292237|10.832099|12.525296|7.646856|5.407475|36.858105| |5.052747|7.482196|12.922422|10.867659|9.706083|7.789709|5.745128|4.751171|14.448106|36.858105| |2.966047|3.420330|4.659815|7.124939|10.987696|12.795260|7.826669|5.411122|7.764632|5.295436|36.858105| |2.552781|2.869937|3.691236|5.540186|7.723701|7.262592|5.606118|4.275040|5.540863|4.130575|16.791407|53.358707| |17.726120|9.123608|5.505723|6.560240|4.882002|3.087148|2.853027|2.960318|3.276868|4.121779|2.550070|3.044879|0.500000| |17.735203|9.101262|6.934052|9.741693|6.564812|3.745814|3.338247|3.502321|3.724769|4.566506|3.043337|3.577191|0.288204|0.500000| |9.175186|17.682587|8.763987|7.880560|5.854402|3.997646|3.624286|3.554445|4.795884|7.069493|3.120594|3.615170|0.219825|0.173872|0.500000| |4.043234|4.413461|6.204869|13.371944|26.007456|9.268933|6.947103|6.679257|5.779770|5.229951|7.213118|7.443328|0.091658|0.125020|0.101935|0.500000| |2.884879|3.397198|4.377790|6.180111|7.478409|8.644535|17.674819|9.158251|6.783341|5.003225|7.042612|7.481469|0.070308|0.079179|0.089941|0.141793|0.500000| |3.022484|3.376486|4.034194|6.032516|6.472944|5.444333|9.154202|17.725248|4.345374|3.907618|4.354809|4.971880|0.074256|0.084565|0.087489|0.136533|0.219744|0.500000| |3.921709|4.330983|5.484571|9.463209|9.842082|6.810027|9.064760|17.732331|4.962500|4.680918|4.907133|5.345365|0.091831|0.114399|0.104552|0.221661|0.173301|0.289361|0.500000| |3.257965|4.105748|5.571902|6.714074|7.739652|8.507985|6.378581|4.561871|17.737259|9.049054|7.130406|7.582389|0.078713|0.086184|0.112474|0.126220|0.181506|0.107854|0.113089|0.500000| |4.735584|6.937309|8.635568|7.800352|6.958598|5.528912|4.501984|3.858574|9.117234|17.727049|4.254038|4.789093|0.112738|0.114317|0.211966|0.112485|0.115836|0.092572|0.104963|0.215028|0.500000| 508.683855 -2464.581976 877.989827 -69.731618 -1147.639911 638.362914 -509.276997 2.001166 BBF1B578C0000002 41B8B76F3F000001 4152D4E70B6DB6DC 40700FFFFFFFFFFF 3FF0000000000000 40EA7D1FFFFFFFFF