13388202 -OEChem-10101914543D 59 61 0 0 0 0 0 0 0999 V2000 8.0828 1.1522 -2.5640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6421 0.7830 -1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 0.1745 0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 -4.6945 -0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 2.3695 1.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.4332 -0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1266 0.1571 1.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 0.5991 1.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -0.1424 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 -1.2174 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.9473 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -0.7449 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -0.1834 1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -2.5583 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 -1.5979 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 2.3011 1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 1.4787 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -3.3995 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 -2.9236 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0351 0.7807 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 0.1793 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 1.3977 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2719 1.7909 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4280 -0.6278 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8048 1.1824 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 0.4992 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 1.2099 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 1.5097 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 0.4498 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 1.1338 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 1.4337 -2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -5.1185 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7147 1.2457 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6604 -1.1902 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 0.5005 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -2.8754 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 -1.2672 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 2.4499 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 3.0778 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 2.4685 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -3.5862 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3405 2.0209 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7423 2.7299 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9624 1.4501 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5191 -0.7366 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0982 -0.8956 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0196 -1.3815 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8857 1.2029 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4904 2.1732 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5981 0.4865 -2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 -0.2378 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 1.5133 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 1.1187 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 1.6589 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 0.9864 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 1.5230 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -5.0662 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 -4.5729 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -6.1724 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 32 1 0 0 0 0 5 17 2 0 0 0 0 6 21 2 0 0 0 0 7 29 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 30 33 2 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 13388202 > 1.2 > 1 12 4 64 69 45 53 30 9 36 79 20 39 56 68 24 31 25 82 44 60 41 81 62 23 6 70 61 92 51 84 59 67 89 37 42 13 93 35 27 16 8 46 34 75 90 18 47 43 72 32 78 49 38 17 54 11 5 91 63 29 88 74 87 66 73 2 94 52 33 85 48 65 10 3 19 26 7 50 57 71 28 15 83 21 40 55 86 77 58 80 76 22 14 > 36 1 -0.18 11 -0.33 12 -0.15 13 0.24 14 -0.15 15 -0.15 16 0.18 17 0.49 18 0.08 19 -0.15 2 -0.43 20 0.28 21 0.66 22 0.09 26 0.34 27 -0.15 28 -0.15 29 0.66 3 -0.43 30 -0.15 31 -0.15 32 0.28 33 0.18 36 0.15 37 0.15 4 -0.36 41 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.57 8 0.29 9 -0.18 > 10 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 20 23 24 25 hydrophobe 5 8 9 10 11 12 rings 6 10 12 14 15 18 19 rings 6 22 27 28 30 31 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00CC49AA00000001 > 94.5699 > 40.686 > 10 15 16225765221141972865 10165383 225 18408040728131911348 10319688 140 18269836411087571519 10673678 19 18261399982884267892 10693767 8 17632018551005066614 11115154 58 16558761108583640057 11135926 11 18341909488803790363 11719270 70 18340758273974927338 11991303 11 18188212134011866954 12539765 74 17167583782485277746 12730499 353 18411416215764979355 12758862 65 10735875097206401804 13150687 139 18338249202026890414 13165054 54 11094795266757677519 13383665 225 18115596937608450597 13533116 47 18201148859570670955 13540713 5 17842286869192557905 13617811 41 18408886243620545060 13835254 42 8573894375725186774 13911987 19 18339372928320915560 14117953 113 18334867113070994380 14118638 360 18270960151369324913 14294032 229 18189056554330293287 14675020 138 18129077027188753842 14931854 50 18202850941312856065 15183329 4 17489869332774874337 15439362 3 17912072052260280440 15475509 35 12895075081082517884 15484559 13 18273493472924287310 15773216 30 18339646629328719198 15840311 113 14490189410451903408 15961568 22 17458346333831758037 16993427 108 11095616524354938340 19319366 153 18342168934545638414 19841028 212 13901371199893852988 2026 5 15266797524108137508 20721686 124 17895188875190302858 20771845 171 18260267417895167650 21304303 94 18059862744661908134 21344244 181 17274832371884280782 21344244 246 18059023774688382382 21521239 73 17060347318754734564 21781051 124 18262529199075614818 21987483 16 9725905485411890373 23522609 53 17773894030006520073 23576562 1 17973453379896773612 24771293 8 16950282910738205693 25223398 141 18118693350739562386 27425 322 18057313097192422524 335507 130 18187931729393986383 4058900 60 18336273361634028715 4073 2 18334576825016791755 44880568 143 17823689777952327341 45377200 153 16199576026963245775 46194498 28 18116427051406189559 504579 68 17918274251771068497 563151 40 18341891948173781591 57359948 33 17968933077426152965 59520757 100 18264204888803168506 6025842 7 18342168934772095243 6058803 2 17625554392805359347 > 640.8 24 3.96 1.8 46.34 7.95 -0.54 -19.18 -15.7 -3.43 -0.32 -1.73 -1.32 -0.19 > 1365.856 > 358.5 > 2 5 10 $$$$