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|XX|YY|ZZ|XY|XZ|YZ| 4.9288 0.8887 -5.8175 -5.6698 0.2477 -2.8747

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59.2598 40.4393 32.4048 27.7224 8.8072 15.8794 4.7678 3.4950 12.0528 14.2521 8.0808 50.2763 45.8991 3.3398 44.1607 32.6751 40.3553 5.4187 17.4159 7.8717 19.4214 50.3278 67.8736 4.4366 7.4750 26.8498 367.7462 29.1852 24.1610 24.6100 38.5907 10.2628 24.3289 1.9884 20.4833 1.8804 10.1391 19.7145 7.9453 2.6789 6.7209 4.5797 3.6757 1.9221 8.8202 1.4301 5.5742 0.8895 2.6477 2.1249 8.0824 2.6126 0.9462 4.1829 1.1617 8.7018 6.3984 10.2192 6.7640 1.4418 3.3103 1.3675 6.1929 2.1958 4.0306 2.6036 4.2652 11.1507 16.7411 2.3366 4.4032 3.3925 3.0902 9.0673 3.5734 6.2014 23.9947 5.2953 20.9845 9.3835 16.9029 41.0413 19.1701 18.8604 248.7848 21.3908 122.6500 13.8377 15.8057 102.9509 140.7371 77.4508 49.1485 157.2714 70.7948 145.4663 89.7646 110.0863 177.5803 105.0309 37.5244 0.6613 0.7475 0.7091 0.7446 0.6953 0.6477 0.6183 0.3707 0.7079 0.7455 0.7494 0.7131 0.3918 0.7409 0.7497 0.3626 0.6871 0.3495 0.0938 0.2275 0.4320 0.7174 0.7436 0.7105 0.4877 0.2462 0.7277 0.6976 0.6473 0.4181 0.4017 0.5326 0.3039 0.5569 0.6480 0.4328 0.7427 0.5685 0.3571 0.3254 0.6628 0.6952 0.6737 0.3827 0.7133 0.7462 0.1774 0.6391 0.1858 0.7386 0.3064 0.2431 0.0448 0.6729 0.7494 0.4145 0.1397 0.2475 0.3182 0.4904 0.3344 0.1858 0.7387 0.7961 0.8555 0.8298 0.8536 0.8202 0.7862 0.7641 0.5409 0.8290 0.8542 0.8567 0.8326 0.5630 0.8512 0.8570 0.5322 0.8145 0.5180 0.1716 0.3707 0.6034 0.8355 0.8529 0.8307 0.6557 0.3952 0.8424 0.8219 0.7859 0.5896 0.5732 0.6950 0.4662 0.7154 0.7864 0.6041 0.8524 0.7249 0.5263 0.4910 0.7972 0.8202 0.8050 0.5536 0.8326 0.8547 0.3013 0.7798 0.3133 0.8496 0.4691 0.3911 0.0857 0.8045 0.8567 0.5860 0.2451 0.3969 0.4828 0.6580 0.5012 0.3134 0.8497

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

1531.60532 1843.58439 2884.14992 0.99993 -0.00687 0.01009 0.00692 0.99997 -0.00452 -0.01006 0.00459 0.99994 1 0.05655 0.04698 0.03003 1.17833 0.97893 0.62574 121.15 140.55 158.17 262.92 285.15 334.08 368.31 477.72 508.51 539.14 556.50 610.80 652.15 723.75 763.20 875.14 945.11 994.54 1046.67 1089.83 1211.53 1259.83 1271.73 1349.90 1399.60 1482.56 1500.67 1550.08 1564.13 1609.55 1658.85 1688.66 1694.93 1709.13 1788.56 1844.27 1897.62 2025.07 2068.56 2155.23 2202.08 2254.12 2263.74 2290.22 2340.82 2351.71 2568.43 2624.19 2666.30 2687.06 2726.55 2765.64 4628.56 4714.78 4756.51 4764.02 4790.91 4828.14 4844.18 4908.45 5353.36 5436.83 5589.82 0.203531 0.214260 0.215204 0.167394 -510.278564 -510.267836 -510.266892 -510.314702 1.603555D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1=CC=NC(=N)C(C=C)=C1N RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 27.795145 31.144622 14.159361

23.056775 7 6 7 6 1

|36.858105| |12.588646|36.858105| |7.744862|14.251444|36.858105| |4.933473|7.613347|13.028854|36.858105| |4.164790|6.157495|7.780744|15.137380|53.358707| |4.375341|6.466597|6.636881|8.241693|18.439071|36.858105| |3.669069|4.849099|4.927343|5.739306|11.112616|15.206334|53.358707| |5.058937|7.645315|6.276119|6.393084|10.524258|12.784678|10.876548|36.858105| |3.806846|4.905225|4.223474|4.414986|7.282616|7.634956|8.853744|12.808614|36.858105| |3.355250|4.112940|3.595803|3.753412|5.897819|5.292153|6.240711|7.614215|14.409876|36.858105| |7.469690|12.835281|7.639639|6.256851|8.411294|7.703525|7.520712|14.202386|7.613067|5.958930|36.858105| |6.891067|7.892994|5.227998|4.363256|5.828361|5.045430|5.594376|7.909695|6.481261|5.891057|13.572335|53.358707| |17.600061|8.881341|7.455273|4.745783|5.286618|3.903685|4.577971|4.172561|3.226763|2.867541|5.504992|6.758374|0.500000| |17.592643|8.868446|5.892046|4.184382|5.117748|4.179521|4.985556|4.902694|3.837552|3.333412|6.904397|9.449095|0.300156|0.500000| |17.551979|8.795018|6.105238|4.278133|4.986324|3.776659|4.329881|4.493742|3.567966|3.295676|6.540132|9.587696|0.302014|0.303514|0.500000| |7.290532|9.174517|17.698511|8.862913|7.864787|4.946217|5.469632|4.649540|3.415977|2.997245|5.518965|5.822009|0.234828|0.152304|0.162725|0.500000| |4.157316|5.662280|8.818201|17.628212|13.032974|5.811433|6.165194|4.771696|3.624774|3.228840|4.733821|4.914541|0.115812|0.098190|0.104160|0.218103|0.500000| |3.291281|4.231536|4.587092|5.640689|10.922611|10.238859|25.767601|5.873903|4.965027|3.817474|4.484648|4.698369|0.086539|0.089974|0.079806|0.107910|0.129740|0.500000| |3.386625|4.184339|3.709793|3.894891|6.492794|6.947229|9.659160|8.788303|17.702579|9.175485|5.827284|6.954659|0.081671|0.097330|0.087001|0.085655|0.090361|0.147329|0.500000| |3.472184|4.252900|3.718500|3.851706|5.806424|4.823313|5.458564|6.846183|9.054376|17.696625|6.050362|8.470726|0.082077|0.093141|0.097615|0.086252|0.093402|0.095635|0.173515|0.500000| |2.854974|3.356556|2.998176|3.133194|4.886238|4.275907|5.391096|5.483632|9.112572|17.715943|4.514079|6.279188|0.069099|0.079852|0.078307|0.071349|0.076818|0.094135|0.219741|0.288956|0.500000| |5.084853|5.778943|4.279474|3.837327|5.373122|4.755380|5.458078|7.541526|7.616943|7.475891|9.462151|26.013601|0.109795|0.146325|0.144229|0.099112|0.089841|0.092937|0.162075|0.213006|0.159872|0.500000| |6.888911|7.203124|5.008944|4.135044|5.310075|4.278094|4.769862|6.052835|5.125939|5.050846|9.398396|25.953785|0.139551|0.177604|0.227108|0.117904|0.098290|0.084507|0.114924|0.159379|0.113433|0.323397|0.500000| 509.909929 -2536.698247 914.085422 -70.529874 -1183.232769 672.750671 -510.482098 2.001122 4010000000000007 41AF7BD211FFFFFD 41476E018A6B29AA 407D400000000001 4000000000000000 4110693C00000000