4526515 -OEChem-05231322473D 39 42 0 0 0 0 0 0 0999 V2000 -7.9304 -2.2740 -1.0424 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 2.7582 0.9103 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 -1.0792 -0.5328 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 -2.7800 0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -1.3703 -0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 0.8491 0.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 0.4040 0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 0.7165 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -0.5029 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 -0.4311 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 0.7354 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -1.6303 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -1.6674 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 1.8809 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 -0.5221 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 -0.3721 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 1.8434 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 0.6443 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3093 1.1754 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 1.1182 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 0.5235 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 2.4115 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 1.1811 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 -3.0748 1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1122 0.3589 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7280 -0.8961 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 1.6760 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -2.6129 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 2.8298 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 -1.4482 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 2.7512 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0817 0.6159 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 1.5984 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 3.1648 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0974 2.2010 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 -3.9922 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 -2.2675 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -3.2381 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1433 0.6812 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 M END > 4526515 > 0.8 > 3 15 21 13 10 22 23 1 16 28 8 17 30 12 9 24 14 18 7 11 19 2 4 29 20 25 26 5 6 27 > 34 1 -0.06 10 0.09 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 0.44 2 -0.08 20 0.23 21 0.04 22 -0.11 23 -0.15 24 0.28 25 -0.15 26 0.1 27 0.15 28 0.15 29 0.15 3 -0.08 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.49 7 -0.57 > 5 > 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 7 19 20 22 rings 5 3 21 23 25 26 rings 6 8 9 10 11 12 13 rings 6 8 9 14 15 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 004511B300000003 > 69.2425 > 40.632 > 10050765 1 18123471579249896653 10299344 5 18272371984264796887 10595046 47 18411138000647288521 10835480 77 18187359875541214381 11315181 36 18202848760582416425 11524674 6 15410894076789978557 11578080 2 12541849377115217718 117089 54 17905606954808309079 11719270 70 18335416851225127258 11724838 91 18409729578065982724 11963148 33 18201993327129678095 12107183 9 17402051093665531993 12144603 126 18342181051686928305 12166972 35 18260269654893023812 12236239 1 18412545383793800261 12516196 113 18201998841935406177 12925494 130 17978791539453077480 13533116 47 18261671472141078402 1361 2 18261958552214172812 13631057 29 18343864424857137433 13690498 29 18410001166650444565 13692114 37 18340196488654215554 14123256 10 18341896298621600421 14394314 77 18411705353586214857 14528608 73 18409735041095695004 1454969 45 18411982468316006053 14767858 380 18411135870148305101 14904525 67 15482667957576960881 15131766 46 15721949339761521772 15685185 35 18045788055434506412 15721738 202 15338838685827349000 15927050 60 17411047748797205249 16993438 75 17897174722023469043 17492 89 18126003754587115903 18681886 176 18272646883114119913 19319366 153 18408316683670062106 19377110 9 18341619161641019681 20028762 73 18339641114959884994 20157964 124 18260833687573108036 20511986 3 18335974286429743973 21049683 118 18042952363522259920 21049683 271 18341613771779498201 21054139 6 18409166610331435246 21223535 225 16081358615334764069 21267235 1 18200876279660952261 21796203 349 17914636071132520595 22149856 69 17703801275541368755 22224240 67 18260546745229571672 23516275 137 17915203268234422303 23522609 53 18057071101740129193 23559900 14 18337387257719422929 23569917 315 18340773655012949790 3004659 81 18334290959918346227 335352 9 18335147476020277790 34797466 226 16630529557614247108 4073 2 18186527609547050179 4098825 35 18041553643029683221 4149490 64 17458627770733765131 4258327 124 17314247720508879300 4325135 7 18412827984041425597 4340502 62 17822296768752995354 437795 163 18336827619201656295 4461854 278 17631177553865798783 5486654 2 18342740727857086815 9961470 85 17832993015996684956 999808 66 18261682571391846483 > 527.01 21.47 2.95 0.94 14.96 0.62 0.19 2.46 -6.29 0.65 0.88 0.13 0.31 -2.67 > 1126.269 > 298.7 > 2 5 10 $$$$