46907723 -OEChem-04262407313D 43 45 0 0 0 0 0 0 0999 V2000 -7.5381 -2.2102 0.1526 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 2.8177 0.0372 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 -0.0899 1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 0.9021 -0.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -1.3435 0.3502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 0.2873 -0.2106 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 0.2389 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 1.6706 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -0.6022 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 1.7530 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 -0.5034 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 -0.4071 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 1.1903 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -2.0447 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 -1.6893 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.9187 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 2.2881 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 0.1842 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 0.6477 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 -0.9928 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -0.0659 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -1.7065 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9155 -1.2431 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 0.3339 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 2.2290 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 2.1776 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -0.2516 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -1.6591 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 2.8143 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 1.4735 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -1.0053 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -1.0372 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 -1.8538 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 -1.7032 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -3.1168 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -2.6741 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 -1.7281 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 -0.9427 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 3.0029 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.5505 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -1.3714 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6002 0.3064 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9398 -2.6213 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 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 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 M END > 46907723 > 0.8 > 1 6 22 14 2 5 25 19 16 24 43 13 34 29 28 36 23 17 20 44 15 45 41 30 7 38 37 46 21 26 39 35 11 4 3 27 18 9 40 42 12 8 33 10 31 32 > 26 1 -0.11 10 0.37 11 0.37 12 0.57 13 0.46 14 0.3 15 0.3 16 0.17 17 -0.11 18 0.05 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.11 3 -0.57 39 0.15 4 -0.82 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.66 6 -0.57 7 0.06 > 5.2 > 6 1 1 hydrophobe 1 3 acceptor 3 4 6 13 cation 5 2 6 13 16 17 rings 6 18 19 20 21 22 23 rings 6 4 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBC14B00000001 > 62.1489 > 30.447 > 10 15 14549014398870733235 10319926 262 17846503573642150504 106641 1 18271801346631158904 10753850 27 18261107491537631667 11545043 162 18201148842042889160 11809386 21 18115021901141544001 12166972 35 17749112200828816412 12236239 1 18040720242404757076 12422481 6 17489868241325589654 12596602 18 17918274255263955946 12616971 3 17988638627223025565 12760667 363 18334579036154231009 13533116 47 18187365445860173688 13668630 136 17240484706221053979 13685833 64 18337396049865136891 13862211 1 18409731781320895355 14123256 34 18411144631755202470 14178342 30 18057330474751304248 14251751 18 18343017774675101216 14251752 14 17821721707545544381 14251757 52 11167950160304589899 14347332 77 18261109625930915836 15064981 194 11386380214574100383 15183329 4 14634863137523218543 15188451 53 18335412444408976002 15348495 7 16916779725412443555 15475509 35 18262223432075146922 17134984 74 16732982067415430851 17349148 13 18040439862844848514 17492 89 18266459802520500942 17857418 61 18410011026613382987 1813 80 18186808010666282229 18222031 100 17749107794640912628 1979834 28 17060629901231673324 20028762 73 18413388735214905518 20526848 3 10159700205146734027 21130935 74 18202286879142428466 21150785 3 15647061473243344062 21267235 1 18412834585353191143 21637258 2 18113333102694143996 21792934 111 18202842154775035289 22061861 79 16660360385473940683 221357 26 13984657066455621567 22224240 67 15052016771523526151 22950370 63 18411142476108985253 23081809 10 18261402169502636925 23402539 116 18408884014610892653 23522609 53 18048070481969200788 23559900 14 18408599288159757620 270888 7 9943802296544368842 2748736 6 9871459903246545050 2838139 119 9151179718578262023 29717793 49 16588023515271307982 3004659 81 18113900476389936341 312425 54 17488757683353229075 3383291 50 18339926017484281755 3472631 163 9511452347260687482 351380 3 18333168362292864515 3680242 22 18410579487136757683 406291 66 18114454553580170178 4340502 62 15482675679859488854 439807 62 18187365441691982195 465052 167 18412547621893533902 5104073 3 18130791187233491337 559249 180 18411136927554129015 5718773 13 18335136483870002403 59682541 52 14056989508419748194 636775 8 17986404283433785766 7495541 125 18131911580971102608 76465 3 18335417959015361964 7808743 9 9943518609379990884 7970288 3 18408882966776503139 8863177 126 17898864706192363947 > 462.31 18.47 2.61 1.09 6.73 0.68 -0.16 -16.7 -3.04 0.18 -0.14 -1.22 -0.38 -0.99 > 955.878 > 270.7 > 2 5 10 $$$$