62921979 -OEChem-04242423303D 43 44 0 0 0 0 0 0 0999 V2000 -1.5965 -2.8573 0.3927 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.6598 1.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 1.2535 -0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9582 -0.0941 0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -0.5994 -0.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9888 1.2814 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3262 0.1926 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1853 2.5807 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 1.5432 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.0785 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 -1.3865 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -1.1940 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -0.5660 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0607 -2.4207 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 -0.2527 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -0.2677 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 0.3586 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 0.6570 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 0.3439 -1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 0.3219 3.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 1.5243 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 0.9555 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 -0.7217 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 0.5158 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 -0.4421 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1158 2.9265 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 3.3746 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 2.4602 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5123 1.8909 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8956 2.3031 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 0.6281 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 -0.6913 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -1.9983 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 -3.0701 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.4988 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 -0.5065 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 0.5457 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 0.6301 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 -0.7601 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 0.8782 3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 0.6025 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 2.2388 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 1.9988 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 62921979 > 0.8 > 4 146 65 149 71 63 105 33 37 97 1 82 66 112 87 62 147 81 78 104 118 101 52 94 21 80 117 96 44 110 36 150 10 138 109 18 12 61 122 70 50 89 115 125 120 28 127 126 108 123 111 141 54 20 135 143 124 145 5 119 99 75 27 85 39 53 24 51 91 98 16 8 35 86 56 57 95 84 128 113 68 69 136 49 131 14 34 88 102 25 59 67 17 73 13 83 129 22 116 134 130 93 46 60 148 107 137 48 55 139 30 45 32 19 41 79 38 121 11 23 15 6 64 42 43 31 76 114 72 140 58 74 142 47 9 7 40 92 26 106 103 133 90 77 2 151 100 3 29 132 144 > 23 1 -0.08 10 0.45 11 0.2 12 0.17 13 0.05 14 -0.11 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.28 25 0.36 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.9 5 -0.57 7 0.27 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 6 8 9 hydrophobe 5 1 5 11 12 14 rings 6 13 15 16 17 18 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03C01CFB00000004 > 56.8576 > 40.6 > 10 15 17895202099905497369 10378564 45 17346604036684259220 10753850 27 10087637088128627053 10912923 1 17822281444183160347 12236239 1 17676485107450300566 12390115 104 18339934779021645947 12403259 415 17703229640742100699 12596602 18 17312825978991720033 12892183 10 15430024436003126511 13583140 156 15430023392679670519 1420 369 11025804184921743449 14341114 176 16008745797060995471 14341114 328 17748827406464689329 14347329 18 18412550902795322280 14739800 52 18057867101039780907 15183329 4 16200440135116291391 15188451 53 11746938711641544197 15238133 3 18411129264863124392 15475509 35 14418404435025606984 200 152 13758089510066159046 20645477 70 15482399758739877710 21033648 29 17988638657366904538 212916 134 18411690002681879027 21315763 87 14707217608549543985 21421861 104 17530953667078294874 21475661 188 17845354691407453697 21623969 137 14273452591536439336 221357 26 16343708702964372553 22289505 5 17346601876490048696 22393880 68 16917345973858563782 23557571 272 18057894730026669783 23559900 14 18412266164498099942 2748736 6 18263636282947374821 2838139 119 17846203424648601889 2916195 48 17988351655205127451 29717793 49 13326582860103792060 312425 54 14923948917037817297 3178227 256 15430034384192025196 328310 1195 16701444792586129561 3459 39 18338217290082017017 3472631 163 18411425046059471589 34797466 226 16343695561187093261 350125 39 18192432961307655110 3918712 181 18412539886801021353 4340502 62 15285360639038455472 495365 180 18060416898258621438 5104073 3 17386841889069081904 59682541 52 16415204433775689045 60123966 16 16486970743670042680 7471813 234 13038915438691443682 7808743 9 18335987544761463813 8863177 126 13984655919614866800 960060 61 13254789144951914323 > 414.32 15.77 2.39 1.86 19.13 0.85 1.35 -14.52 -0.01 2.54 0.06 -3.95 -0.48 -1.45 > 845.32 > 244.3 > 2 5 10 $$$$