24818082 -OEChem-03282412413D 59 62 0 0 0 0 0 0 0999 V2000 -6.8323 0.9778 -0.5352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 -0.4985 -1.1863 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -1.6074 -0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 0.1064 -2.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 -3.0896 1.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 1.2541 -1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -0.6577 -2.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6601 0.7298 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -2.1826 0.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 1.8737 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9254 0.2467 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 3.0323 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 1.3821 2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 2.6013 2.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -0.9932 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 -1.7759 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -1.5052 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -3.5720 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -0.3684 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -0.7599 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 -2.0094 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -2.4007 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 -1.7009 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -3.6578 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -0.0877 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 2.0268 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 2.0678 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 1.5627 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 2.6111 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 1.6008 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 2.6492 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 2.1441 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 1.5781 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 2.2150 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 -0.5750 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -0.1096 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 3.8607 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 3.4047 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 1.0420 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 1.6676 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 2.3625 2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 3.4272 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 -0.4324 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -1.9341 2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 -4.1976 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -3.9505 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 0.4223 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -2.5069 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -3.1894 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -1.2973 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 -1.1785 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 -3.1441 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 -4.7050 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 1.6436 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 3.0435 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 1.1379 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 3.0088 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 3.0719 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 2.1800 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 25 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 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 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 24818082 > 1.2 > 5 59 45 17 57 23 14 9 32 20 47 52 19 60 55 43 29 34 28 33 36 51 13 42 27 41 1 3 26 54 40 58 21 11 31 46 4 44 62 48 39 56 8 38 49 25 7 24 64 12 50 15 63 2 16 37 6 22 61 10 53 35 18 30 > 36 1 -0.18 10 0.36 11 0.36 15 -0.01 16 0.1 17 0.37 18 0.37 19 -0.15 2 1.45 20 0.09 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.63 26 0.42 27 -0.14 28 -0.15 29 -0.15 3 -0.65 30 0.18 31 -0.15 32 -0.15 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.56 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 7 -0.57 8 -0.85 9 -0.84 > 9.4 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 cation 6 15 16 19 20 21 22 rings 6 27 28 29 30 31 32 rings 6 5 9 17 18 23 24 rings 6 8 10 11 12 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017AB1A200000005 > 80.8939 > 45.691 > 10074138 170 17968370247236073555 10673678 19 16845286133605584524 10864689 126 18193557774957166957 11115154 58 17840562007103266535 11479125 193 17058349621395526968 11578080 2 18341896320143767258 12422481 6 17313099722436382267 12633046 712 17270924638586630166 12633257 1 17822009817798535532 12788726 201 17757565418322653604 13583140 156 18201729422773958222 13692114 37 18410849971630105943 14289278 72 18189039942398989266 14787075 74 18270398287826130749 14849402 71 18342172216691442856 14955137 171 17543338363853062186 15183329 4 10735865163179030701 15295992 7 18341331107180307078 15968369 153 18058727047744531461 20764821 26 18263094338787356900 21033648 29 18341323488240600680 21344244 78 17760106389985023427 23559900 14 18336557027655866566 244849 19 18059306421979843310 27425 322 16626063186978988993 3459 110 18336547230323806904 392239 28 18410577245459403689 4340502 62 18335980887668000789 469060 322 16443347606942467855 5081480 168 17058400105274540748 508706 21 18410291449470929232 56638632 10 16983209087158780480 6086070 43 18272377434578906186 653340 110 18336549416483272187 9777508 108 18408325483883257202 > 624.96 13.54 4.37 2.06 0.95 1.66 0.02 -9.27 -2.64 -2.56 -1.97 1.11 -0.48 2.72 > 1306.994 > 354 > 2 5 10 $$$$