24979917 -OEChem-04252422213D 54 56 0 0 0 0 0 0 0999 V2000 -5.5701 -2.2164 -0.6351 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 1.7171 -1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 0.7415 0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 0.3018 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -2.3102 -1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -1.5072 -0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 -2.0604 0.7214 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 2.5797 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 3.2021 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 2.9179 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 2.0559 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 1.7145 -2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 3.6555 -2.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 1.5893 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 3.3485 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 2.0217 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 2.8968 2.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 0.8169 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 -0.1489 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 -2.0787 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5529 -2.4760 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.1671 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 -2.0959 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -1.9737 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 -2.2539 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 -2.0101 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 -1.8017 2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -2.2905 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 -2.1686 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 2.6903 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 4.2724 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 1.2340 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 0.9049 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 2.3039 -2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 3.1972 -3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 4.2614 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 4.3227 -2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 4.0140 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 1.6925 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 3.2172 3.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 0.5455 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 1.8320 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 -3.0867 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 -1.4730 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -3.1191 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -1.9883 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -3.0864 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -1.9495 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -2.3531 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 -1.9142 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -2.6623 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -0.8857 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 -1.7198 3.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 -2.4127 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 19 2 0 0 0 0 5 22 2 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 M END > 24979917 > 1.4 > 2 23 60 33 78 27 5 65 31 3 22 46 92 39 42 86 15 21 34 85 44 17 88 13 50 83 80 53 84 64 16 35 95 82 94 9 7 81 47 8 61 91 67 26 63 19 45 29 90 70 36 30 38 25 10 1 43 87 6 51 59 24 93 74 20 48 75 4 12 57 73 32 49 68 18 71 28 72 62 76 58 11 55 14 54 40 89 66 69 41 77 52 79 56 37 > 34 1 -0.11 10 -0.14 11 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.34 19 0.57 2 -0.36 20 0.36 21 0.3 22 0.57 23 0.12 24 -0.14 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 0.11 3 -0.36 38 0.15 39 0.15 4 -0.57 40 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 54 0.15 6 -0.66 7 -0.55 8 0.28 9 0.14 > 8.6 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 8 12 13 hydrophobe 5 2 8 9 10 11 rings 6 10 11 14 15 16 17 rings 6 23 24 25 26 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017D29CD00000002 > 95.2824 > 50.849 > 10119406 146 16757488739208153326 104564 63 18410865360370819978 10688039 33 18260552250702665350 11244481 83 14252554006380866107 11578080 2 17703210850682123026 12156800 1 17902473096378221019 12788726 201 18040988561885843698 13402501 40 18337099164055203543 13947920 24 17896043316110178268 14022347 108 17606380289028774033 14363568 33 17467373526132491085 150020 26 17688040021186062563 151778 21 17036433211106557115 15210252 30 17823978050764826452 15420108 30 17121957584991085194 16728300 4 13467920596230385380 17138139 8 17837734912924313397 17357779 13 18338231669152339719 19319366 153 16547779998241763408 20905425 154 17901904726576881227 21285901 2 18263635324303763796 21641784 216 18116174279985835012 238918 7 17691644134360270593 35225 105 17909299916983474077 394222 165 16670488811737369843 469060 322 17389420071842319769 6287921 2 17186155908136508447 6443956 14 18198061584974150523 7237137 82 18266762220253392326 > 569.31 7.54 5.51 2.4 0.12 3.63 0.64 -7.92 -2.64 -1.15 -0.5 -0.77 1.72 2.07 > 1198.9 > 329.5 > 2 5 10 $$$$