68297322 -OEChem-05082403523D 38 40 0 0 0 0 0 0 0999 V2000 -8.3882 -0.2569 1.1917 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 -1.6800 0.2381 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -0.1066 -0.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 2.2437 -0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 0.8556 -0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 -0.1645 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -0.1168 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 -0.1899 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 1.0627 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 1.0386 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -1.3440 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 -0.9095 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 -0.8858 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 0.4724 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -1.3200 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7849 -0.2942 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.4259 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 1.3178 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6517 -1.1120 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5653 -0.5675 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4148 0.7869 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 2.5961 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 1.9672 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -0.9892 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 -1.9153 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -2.3073 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -2.2439 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2557 -0.2080 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6829 0.7357 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 -2.4824 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 2.3774 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2190 -1.1815 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8403 -2.1169 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5528 -0.9653 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2836 1.4393 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 1.8233 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 2.7499 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 3.5318 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 68297322 > 0.8 > 1 33 36 37 34 23 29 19 15 12 2 7 3 8 17 26 18 31 30 16 22 38 14 13 9 28 24 11 5 4 32 39 10 20 25 21 6 35 27 > 28 1 -0.23 10 -0.15 11 -0.15 12 0.28 13 0.04 14 0.23 15 -0.15 17 -0.15 18 -0.15 19 0.23 2 -0.08 20 -0.15 21 -0.15 22 0.28 23 0.15 26 0.15 27 0.15 3 -0.36 30 0.15 31 0.15 34 0.15 35 0.15 4 -0.36 5 -0.57 6 0.05 7 0.08 8 0.33 9 0.08 > 6 > 7 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 5 8 13 14 rings 6 13 14 17 18 20 21 rings 6 6 7 9 10 11 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0412226A00000001 > 70.0356 > 35.598 > 10 15 18342742923155002915 106641 1 18341334483114545459 12166972 35 17530965800002398796 12236239 1 18260261932878610396 12390115 104 17846228695793384809 12596602 18 18113896035436067592 12916748 109 18341895182362431894 13073987 5 18339355272005741258 13140716 1 18198057195512565711 13533116 47 18335697226716642354 13540713 4 17913500034643540453 13685833 64 17822010917267718435 13885169 127 17676202452027321309 1420 363 18040997345162776006 14251764 18 18272933851918471863 14341114 176 18335137600893509854 14674994 50 16806185378935229099 15048467 5 16415765232477969639 15196674 1 18339355272016375180 15338160 23 17703236105411927545 15716309 27 18260267469223576923 17492 89 18193552268724976562 18335252 114 11312057626002796499 18335252 98 17822012016979897298 19489759 90 14779540162818278365 21150785 3 14707213223145074878 21236236 1 18342454803626911133 21267235 1 18409168788591997966 21304253 13 17846500361661046681 21623969 137 18334580143982155835 21792934 111 18411411822361971665 22224240 67 17989487437874266855 22956985 138 14492407035300233392 23402539 116 18272076223699463087 23559900 14 18261663887107494396 23576562 1 10591460803967115499 249057 3 9583514321922728850 34797466 226 17775289396224634796 350125 39 18342454850454897952 3545911 37 18408036325969715958 4214541 1 18340478990027252844 4340502 62 17676204680150503498 5104073 3 18339914906160053578 542803 24 16988839497489037070 57724786 102 15410029899057228522 59682541 35 18335985367397680939 6009941 240 17603585202402501237 > 445.82 19.58 1.91 0.97 15.73 0.85 -0.07 -3.12 -8.59 0.16 -0.19 0.95 -0.07 -0.25 > 931.4 > 260.3 > 2 5 10 $$$$