56554170 -OEChem-05042400593D 57 60 0 0 0 0 0 0 0999 V2000 -6.2486 -0.8570 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 2.9566 -0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6155 0.7340 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -1.4573 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -1.1462 -0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 0.2121 -0.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -2.1633 0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 -3.1782 0.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 -0.1485 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 -2.5256 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 -0.0250 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 -2.4816 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -1.5426 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -1.0287 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 -0.7610 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 0.3317 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -0.7834 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 -2.0079 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 1.5747 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 -0.6464 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0986 0.1950 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 1.7192 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 0.6076 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9868 0.9472 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0754 0.5132 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8519 2.0179 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9405 1.5838 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8288 2.3361 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1026 4.0430 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 0.9805 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 0.0086 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 0.6711 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 -3.5061 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 -2.4422 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 0.9370 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -0.0070 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -2.7421 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -3.2478 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 -2.5859 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 -1.2087 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 0.2864 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9697 -1.1791 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 2.4119 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -1.4961 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2937 -3.2653 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 -4.0339 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2605 0.7157 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1669 -0.0693 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7698 2.5998 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7013 1.8315 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5035 3.1687 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 4.9484 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 4.1973 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 3.9309 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2744 1.0635 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9771 0.1511 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8124 1.9185 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 56554170 > 1 > 4 22 79 24 52 21 71 12 19 40 65 51 59 27 36 48 76 72 69 60 61 33 55 16 46 53 15 28 74 45 39 66 9 37 67 64 11 50 78 75 62 8 54 35 58 47 68 30 42 34 41 43 18 44 7 17 14 29 6 13 73 56 49 77 25 31 57 70 32 3 26 10 20 63 23 2 5 1 38 > 38 1 -0.36 10 0.27 11 0.37 12 0.37 13 0.27 14 0.72 15 0.28 16 0.31 18 0.41 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 4 -0.81 43 0.15 44 0.15 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 6 -0.62 7 -0.62 8 -0.9 9 0.27 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 4 5 6 7 14 cation 6 16 17 19 20 22 23 rings 6 21 24 25 26 27 28 rings 6 4 5 9 10 11 12 rings 6 6 7 14 16 17 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035EF2BA00000004 > 125.21 > 50.783 > 10 15 17894631436074637877 10066227 112 18409446982255730013 10280341 67 17986103235642461848 10411042 1 18048594816995237746 10554248 39 18131068187118030271 10835480 77 18408604764796714227 11315181 36 18343018875526346857 11408170 253 18059866026270559049 11456790 92 18334292093821783912 11497681 19 10015589406253102835 125118 31 18409731785067535265 12539765 74 18343591741125257039 12838862 33 18342162376050825872 13248334 5 18124317104135937607 14251757 52 18409166602126362955 14347424 109 18334572404297945323 14849402 71 18340771529135604337 15183329 4 17846499215030709817 15276724 80 18336823100985524261 15461852 350 17489582377952345519 1577012 14 18342735209367904687 15840311 113 18335425626064573391 16989713 51 16987985237917943439 1754908 1 14996286937658331829 1818759 1 11458424613522689120 195137 175 18131352995221035345 20105231 36 11602811373335765208 20691028 202 18339921644462976677 21130935 74 18187086148691189915 21298829 104 18411139156093925909 23569914 152 18057352568980577724 23576562 1 17059476574323411489 255183 451 17771355167142431902 306946 40 16630231590078509458 33532 11 9583522010230699725 3633792 109 18272375239433931930 3711267 37 18202010936289479897 397830 11 17822588195812470331 4073 2 18187087308063087507 4169191 19 18412263914103664757 4366758 26 18340778074481686345 44555599 121 18342742901506450537 504843 32 18130787898022506407 5470011 282 11815890159466372907 5718773 13 9511469905213671613 5937810 71 16988571157108218849 6009941 240 17967820466063585107 6328613 192 18413953884828924321 636775 8 8142091987189494920 99344 41 18410855473361359807 999808 66 10735866297831105757 > 574.87 29.62 3.42 0.89 40.56 1.19 -0.15 23.76 -2.95 -3.43 0.29 0.79 0.32 -1.75 > 1236.096 > 316.8 > 2 5 10 $$$$