69652686 -OEChem-04262419163D 38 40 0 1 0 0 0 0 0999 V2000 -4.5133 -2.1059 -0.1274 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 1.0502 -0.9937 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 1.8785 0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 -1.0629 -0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 0.7045 0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1571 -0.4695 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 2.6571 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 3.0269 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 0.5081 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 -0.2401 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 -1.7454 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 -1.2864 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 -2.7919 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -2.5623 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 0.2653 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 0.3157 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1457 0.0636 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 0.6145 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 0.1102 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.6609 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 0.4088 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 3.3889 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 2.5343 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 3.3693 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 3.8333 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3705 1.4702 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 0.1161 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 -0.1410 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 0.7545 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -3.7928 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -3.3812 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 0.5687 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 0.9773 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -0.1727 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 0.8105 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 -0.0867 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 0.8928 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2455 0.4448 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 69652686 > 0.8 > 1 78 67 16 88 61 87 34 46 45 66 53 30 63 24 76 64 35 50 57 29 75 22 38 72 40 79 31 58 41 18 42 59 54 77 15 52 19 73 43 82 55 23 47 48 74 32 6 39 62 3 51 20 81 70 86 7 69 44 68 71 14 5 13 83 33 60 56 2 11 37 89 49 85 27 36 8 17 10 28 84 80 12 26 9 65 4 25 21 > 28 1 -0.11 10 -0.15 11 0.11 12 0.08 13 -0.15 14 -0.15 15 0.42 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.46 20 -0.15 21 -0.15 29 0.15 3 -0.56 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 0.65 6 -0.14 7 0.23 8 0.28 > 5 > 6 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 5 2 3 5 7 8 rings 6 16 17 18 19 20 21 rings 6 6 10 11 12 13 14 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0426D0CE00000001 > 76.5764 > 30.447 > 10411042 1 17907014333300806631 10498660 4 18412260623156590977 105312 117 18339638945288601268 10615611 76 17604733125973613540 10670039 82 18409459098200100100 10937287 8 17694508048608231673 11552529 35 16734407095041741250 12107183 9 17900527983505851330 12166972 35 17678454380051904231 12236239 1 18040149643763207106 12390115 104 18130239163834684561 12403259 415 17917708045815335544 12596602 18 17022908973029378368 12788726 201 18261100928891615587 14142880 1 18114176407249677045 14251751 93 18408603651724574641 14251758 9 18337388224355790634 14251764 30 13756917474069185485 14251764 75 17696198006696866489 14294032 229 18410859820417337885 14508225 48 17911504708755093095 14767858 380 18268125640510112957 15021287 119 17603303744283958668 15042514 8 18053383481247732815 15183329 4 18340212904166368230 15880784 105 14851893594235294040 17492 54 18265026104420213941 17818456 19 18193827151353376714 17844677 252 18339083791455124424 17980427 23 17531256032723179773 19489759 90 18272085019903403790 20645477 56 18343588446932273802 20645477 70 16200164175241560302 21033650 10 18264514857024554100 21065201 7 18272933869140720978 21279426 13 18200882760624775214 21315764 268 18271517719422561488 21756936 100 17131281164522004403 2297311 6 18271254931247220798 23402539 116 18201151178515900991 23557571 272 17987815101519372678 23559900 14 18060430097409949094 283562 15 18411980274237161787 2838139 119 17168968025097039821 3268164 11 18131063874495851143 341906 21 18411411813634445320 350125 39 18411702127469234697 4015057 19 16199858562237507186 4214541 1 18412826915074350194 469060 322 18337408135628925315 5104073 3 18342178843335799586 5385378 56 18198634237005908459 559249 180 18410006616521285826 59755656 215 18202004343424918447 59755656 520 17774735173043203339 6327066 14 18189609454487724565 9862522 239 18336539434941995981 9981440 41 18263078838777523619 > 430.22 12.98 2.9 1.2 19.64 0.2 0.13 3.35 0.05 -5.13 -0.64 0.15 0.4 -0.17 > 895.276 > 251.5 > 2 5 10 $$$$