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80.4231 37.4021 38.1972 33.1946 51.1690 2.6291 1.2998 77.0016 2.4453 4.6196 5.9412 5.2715 1.4439 2.4481 7.8729 0.8265 1.9374 7.5721 5.9842 5.6813 8.2443 12.8072 7.1345 15.1831 7.0736 9.6806 1.9706 18.2426 6.3563 5.5168 10.8185 7.4905 4.6594 1.9581 7.1314 3.7847 6.9731 8.9627 6.1839 19.5478 61.1014 2.8803 31.2214 11.8894 5.9203 21.3509 15.3153 6.5883 41.9256 22.5739 14.4686 14.6791 438.4344 265.5275 138.8157 542.9428 59.9580 131.4687 154.3684 70.7809 80.9004 125.2012 74.9082 66.1150 17.6590 0.6686 0.7494 0.7366 0.5921 0.6638 0.3569 0.4559 0.2861 0.7346 0.3491 0.6697 0.6303 0.7021 0.4238 0.6162 0.1771 0.7085 0.7490 0.6194 0.7400 0.5156 0.5100 0.3535 0.2700 0.7481 0.1250 0.7386 0.6176 0.6804 0.5488 0.1282 0.3577 0.5378 0.7500 0.5231 0.3787 0.4536 0.2242 0.7398 0.4091 0.5569 0.7078 0.7241 0.7498 0.2757 0.3053 0.2754 0.3194 0.3842 0.0710 0.2140 0.7471 0.6982 0.3700 0.1051 0.7499 0.1938 0.8014 0.8568 0.8483 0.7438 0.7979 0.5261 0.6262 0.4449 0.8470 0.5175 0.8022 0.7732 0.8250 0.5953 0.7625 0.3009 0.8294 0.8565 0.7650 0.8506 0.6804 0.6755 0.5223 0.4252 0.8559 0.2223 0.8497 0.7636 0.8098 0.7086 0.2272 0.5269 0.6995 0.8571 0.6869 0.5494 0.6241 0.3662 0.8505 0.5807 0.7154 0.8289 0.8400 0.8570 0.4323 0.4678 0.4319 0.4841 0.5551 0.1326 0.3526 0.8552 0.8223 0.5401 0.1902 0.8571 0.3246

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

718.94554 2977.12166 3528.39158 0.99985 -0.01629 0.00540 0.01631 0.99986 -0.00284 -0.00536 0.00293 0.99998 1 0.12047 0.02909 0.02455 2.51026 0.60620 0.51149 102.59 186.62 212.59 224.29 339.30 378.41 393.63 483.80 538.10 659.79 689.24 770.67 810.55 900.53 946.87 1053.13 1068.65 1163.24 1202.32 1218.06 1244.51 1271.99 1307.22 1348.42 1442.86 1476.78 1614.21 1643.16 1705.31 1773.76 1806.83 1821.84 1894.55 1917.47 2011.73 2087.83 2115.61 2183.79 2202.04 2254.71 2272.89 2349.78 2362.15 2400.16 2591.03 2727.63 2791.68 3487.03 4602.24 4615.05 4615.35 4702.91 4733.74 4752.49 4824.27 4955.03 5270.30 0.178166 0.187910 0.188854 0.142864 -509.083837 -509.074094 -509.073150 -509.119139 1.542479D-04 MUNgauss RevisionA2.1 retrievium 20-Dec-2022 GDB_13 Smiles: CC1CN2N=C(C#C)C(=C)C2=N1 RHF 6-31G(d) (6D,10F) C1 159.079647 |X|Y|Z| 20.342623 10.406953 40.760493

20.511149 8 6 7 5 3

|36.858105| |12.534969|36.858105| |7.374408|12.239773|36.858105| |5.267375|8.338014|13.150150|53.358707| |3.967025|5.293120|7.586306|18.940664|53.358707| |3.542979|4.551054|5.507342|12.140841|20.389839|36.858105| |2.822435|3.395958|3.975239|7.370501|10.913197|13.282551|36.858105| |2.410791|2.804924|3.205690|5.525417|7.424171|7.270511|16.053859|36.858105| |3.969316|5.227379|5.427126|11.418921|11.274638|12.810433|7.365729|5.210660|36.858105| |3.388359|4.147788|4.026773|7.288813|7.261886|7.491064|6.044728|4.817698|14.436060|36.858105| |5.573529|8.755378|8.392969|18.700016|11.404217|8.349339|5.177216|3.932481|12.928459|7.543980|36.858105| |7.696908|12.891488|7.901363|11.508727|7.638264|5.423878|3.893044|3.151507|7.497574|5.862574|15.207804|53.358707| |17.534985|8.818629|6.686882|6.269200|4.899345|3.147945|2.569541|2.224301|3.368925|2.895514|4.496649|7.582663|0.500000| |17.581103|8.862055|5.421051|5.942594|4.627032|3.158603|2.569656|2.224209|3.646618|3.257906|4.896593|9.498349|0.300727|0.500000| |17.559886|8.833954|6.714887|6.857861|5.445777|3.627053|2.917661|2.497464|4.022332|3.449486|5.398110|9.499573|0.300340|0.301313|0.500000| |8.907774|17.526819|8.786403|9.349912|6.266463|4.007824|3.081488|2.585886|4.553134|3.753087|6.934939|12.435971|0.212364|0.214933|0.173796|0.500000| |6.054166|8.584343|17.629152|12.293479|8.622534|4.620036|3.540473|2.933225|4.378715|3.401805|6.030094|7.844386|0.172447|0.130201|0.147783|0.221463|0.500000| |7.109505|8.645695|17.513646|12.336604|9.450797|5.186938|3.908992|3.196438|4.918643|3.753984|6.768081|8.803114|0.183593|0.142224|0.208510|0.173926|0.299219|0.500000| |2.131716|2.428022|2.731418|4.516140|5.745043|5.180294|8.490136|18.018597|4.085973|3.956169|3.233306|3.660468|0.055148|0.055123|0.061342|0.062825|0.070551|0.076126|0.500000| |2.869107|3.396623|3.404909|5.980418|6.405693|6.708773|6.507874|5.546863|9.113320|17.730313|5.467455|6.025816|0.069775|0.076729|0.081735|0.086731|0.082259|0.090131|0.127784|0.500000| |3.474760|4.154536|3.761354|6.370887|5.925507|5.449131|4.513773|3.795749|9.141509|17.737605|6.778821|8.288160|0.081392|0.096087|0.097283|0.105912|0.088792|0.096919|0.090406|0.287393|0.500000| 508.764962 -2481.483855 886.566155 -69.797223 -1155.949961 646.687957 -509.262004 2.000977 403FFFFFFFFFFFF5 41B40AF920FFFFFE 414E8AA03249248F 4092A3FFFFFFFFFF C02A000000000000 41401E1680000000