9824461 -OEChem-04252411023D 47 50 0 1 0 0 0 0 0999 V2000 4.9494 -0.7908 -2.9551 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 -1.7253 -1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4548 0.1801 -0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 2.2419 0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 -0.4776 0.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 2.8147 1.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 -1.9959 1.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 0.7465 -0.3267 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5895 1.9230 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 0.6887 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 1.4931 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 0.0999 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -0.7509 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 -0.5402 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 3.4577 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 3.7678 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 2.1753 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 -0.5667 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -2.0143 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 4.9417 2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 1.4926 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 0.1273 -1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 -0.6196 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -3.0867 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -4.2393 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -3.1339 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 -4.2716 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6254 -1.9377 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 0.8079 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 1.5970 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 0.6661 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -1.4600 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 -0.5036 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 3.9709 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 3.2491 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -1.6376 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 4.6297 3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 5.5545 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 5.5676 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 2.0480 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -3.0650 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 -5.1117 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -3.1078 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 -5.1594 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8505 -2.8462 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1492 -1.0966 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -2.0763 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 23 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 23 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 9824461 > 0.8 > 1 48 29 41 47 15 39 25 22 31 11 17 45 6 37 44 19 32 16 21 5 28 24 7 3 42 18 26 14 13 35 34 10 40 9 23 33 8 27 30 20 46 12 36 43 38 2 4 > 35 1 -0.11 11 -0.02 12 0.09 13 0.28 14 0.06 15 -0.3 16 0.05 17 -0.15 18 -0.15 19 0.4 2 -0.43 20 0.18 21 -0.15 22 0.11 23 0.66 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.7 6 -0.57 7 -0.62 8 0.43 9 0.01 > 5.2 > 9 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 7 acceptor 3 4 6 9 cation 5 4 6 9 15 16 rings 6 11 12 17 18 21 22 rings 6 7 19 24 25 26 27 rings 7 4 5 8 9 11 12 13 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0095E8CD00000001 > 82.5542 > 45.733 > 10693767 8 18202001057743302023 10906281 52 17912375517511438704 10940486 97 17331407467328836606 1100329 8 18263630918105661970 11297750 10 17039250164334233154 114674 6 18124021588941745273 11552529 35 17547269126264129874 11578080 2 12491356805369799982 12293681 160 18337964492511978568 12403259 327 14149855798327069002 12788726 201 18126295146954094809 13004483 165 16454865772289009890 13009979 54 17977940194433073002 13149001 5 17978805819210800316 133893 2 17025455300552310550 140371 6 17762887776482792167 14068700 675 18191851345616594490 14114211 68 17823441381779930655 14400156 260 18270694056306667193 14784336 7 18409730621927697238 15420108 30 17547022831844302204 15775530 1 17403182989225575280 15842332 3 17904212429336737872 17138139 8 18410582777245152446 17909252 39 17702962361249060430 17980427 26 17981013600400651733 18681886 176 17488743509992359309 19319366 153 18262232330366649575 20505436 4 17545642996180527884 20775438 99 17698708535023432431 21421861 104 18121797031952365097 22182313 1 16902728216266333020 22393880 68 18411979170250744989 23558518 356 18050887444414033124 25147074 1 17975146339802972552 266924 1 18120385262990174772 283562 15 18339371790139472188 3380486 145 14812180716125463884 3380486 77 18187644752010755696 376196 1 17121396838367000977 404807 78 17098346595288512419 44802255 64 16372729308333385654 484989 97 17971487439736240883 513532 50 17988072413036553514 6992083 37 17110438598282331394 70251023 43 18130239184929732342 7471813 234 18264476296054329131 9925002 15 17687465668041371392 > 550.51 9.12 6.04 2.34 14.38 1.15 0.29 -5.77 9.51 -1.05 -6.46 -2.07 -0.64 -3.68 > 1189.18 > 307.3 > 2 5 10 $$$$