57808277 -OEChem-04252412103D 43 44 0 0 0 0 0 0 0999 V2000 -2.0334 -1.7852 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2289 0.2011 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 0.4645 -0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 0.4756 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 0.0904 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 0.9960 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4883 1.5837 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 -0.6958 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 1.0508 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 -1.2194 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 0.7012 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -1.5691 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -0.6087 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -0.9735 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 -0.1058 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -0.5932 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 0.3971 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 1.5652 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -0.8368 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2297 1.4994 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -0.9028 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8693 0.2653 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 0.2424 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.9018 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7759 1.2450 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 2.5016 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 1.2567 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5485 1.8527 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9866 -1.0980 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -1.5133 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2534 -0.3679 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 2.0764 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -2.0042 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 1.4771 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 -2.5947 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -2.0377 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 0.9606 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 1.4056 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 2.5332 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2091 -1.7833 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8114 2.4127 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6033 -1.8698 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5003 -0.7287 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 43 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 M END > 57808277 > 0.8 > 1 4 3 2 > 31 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.03 14 -0.18 15 -0.14 16 0.62 17 0.12 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.08 3 -0.55 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.14 9 -0.15 > 5 > 6 1 1 acceptor 1 2 donor 1 3 donor 4 4 6 7 8 hydrophobe 6 17 18 19 20 21 22 rings 6 5 9 10 11 12 13 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0372159500000001 > 72.3141 > 30.446 > 10 15 17603588547195626708 10066227 49 17417257520367856998 10411042 1 17908707233985202310 10595046 47 18340767053430995987 11315181 36 18343303661706773009 11638347 137 16225762995599418704 11719270 70 18201435853464981438 12091667 2 18410575098392201027 125118 31 18259705584021456516 12516196 113 18202844352917459056 13073987 5 18335138635996374539 13288520 33 9943804491879337995 13533116 47 13614250235068307532 13668630 136 15698283330276827925 14123256 10 17846498127670929601 14170010 4 18342457054390058992 14251764 18 18334010597037484775 14251764 46 18410573989451699682 14461889 52 18260831526709154474 14933364 13 18411983555069332253 15183329 4 18273498952964596249 15461852 350 18272645771577128551 15690457 1 12252190688647095289 15716309 27 11530483337284604705 16989713 51 17844806100221494759 18006028 8 11314309455923274951 18335252 98 18411705396351219355 20157964 124 18343866598158321662 2026 5 14763247553276067940 20281389 69 18333446547683517304 21150785 3 16128654158582903265 21315763 28 18408603652083251150 220451 1 16630521817840171423 221357 26 17847062168878633136 22224240 67 15502375642579324625 23198884 109 16056883533217452331 23559900 14 18059567035719875737 29717793 49 15052018974710009544 300161 21 18201716262930638606 33532 11 10952054437629829060 335352 9 18412266138775288134 34797466 226 16128658570358634160 3545911 37 18413107268632112418 4073 2 18041285455890762050 4325135 7 18412824694734455541 4340502 62 16515682239350647162 5283156 175 12319462086229125716 5758199 1 17603305951021410179 59682541 35 17968101958352078937 59682541 52 17346611746846868774 59755656 215 18412830157927918998 59755656 520 17676482878167543723 8209 1 18410856559639789574 > 436.03 24.22 1.56 0.78 12.18 0.02 -0.04 6.28 0.93 -0.26 0.1 -1.06 0.17 0.39 > 921.879 > 244.9 > 2 5 10 $$$$