2210055 -OEChem-05251318443D 41 45 0 0 0 0 0 0 0999 V2000 -4.8245 -2.5786 1.2735 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 1.5006 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 1.3377 0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0215 -0.4508 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 -1.7559 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 0.5872 -0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 -0.6742 -0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 0.1250 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1981 1.4570 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 0.8730 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 -0.6390 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -0.1888 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 0.3979 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6747 -0.6233 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 0.1887 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 0.4191 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 2.5309 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 2.2007 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 -0.6621 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 -1.6824 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 -0.0535 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0334 -1.6796 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0916 0.7932 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 -1.2162 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 0.9149 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2810 -1.4074 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5667 0.7236 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1147 -0.4375 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 -1.2342 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0935 1.2285 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 3.5573 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 3.0051 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 1.4199 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -2.5049 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 -2.4813 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6466 0.6258 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6365 1.5244 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7923 1.8273 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7277 -2.3053 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2160 1.4775 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1905 -0.5865 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 16 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 22 2 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 27 28 2 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > 2210055 > 0.8 > 1 16 28 27 15 23 22 2 25 18 5 9 8 26 29 12 7 13 14 17 4 24 10 11 6 19 21 3 20 > 39 1 -0.11 10 0.12 11 0.09 12 -0.15 13 0.08 14 0.08 15 0.43 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.28 20 -0.15 21 0.05 22 -0.15 23 0.56 24 0.11 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.55 7 -0.57 8 0.23 9 0.14 > 4.6 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 7 8 9 15 rings 5 3 4 13 14 23 rings 6 11 13 14 16 20 22 rings 6 21 24 25 26 27 28 rings 6 8 9 10 12 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0021B90700000001 > 81.353 > 51.022 > 10 15 18412259558706133354 10050765 1 18051130293952765182 10299344 5 16702300152476629294 10391435 84 18409444825538803411 106641 1 17632576076134827855 10674148 151 18113620084948102409 11135926 11 18113890564175947791 11315181 36 18060421309938354041 11524674 6 16988842787608540767 11719270 70 18409449180873388342 12107698 1 15430036560796095519 12516196 113 18342739611097154449 12643181 29 18186519930341047867 12730499 353 18060420197631826310 12838862 33 18337655473862597463 13685833 64 18413672404713311845 13885169 127 18408603635283547373 13914758 101 15140955119678740420 13968360 50 15430029937993084696 14150022 121 17131840820331137777 14251764 18 16630527332024031337 14251764 46 18410855460128161798 14394314 77 18337676304839566433 14461889 52 18410853274813150762 150020 25 18411702062986781070 15064986 266 18200319818517346556 15183329 4 10953733404875313740 15338160 23 16916517947593824145 15392192 104 15841552998321916991 15419008 47 18342449335669963272 15419008 91 18189034504116363157 15510794 2 18411419501051294870 15728490 51 18131066073476986646 15849732 13 18342174475237235295 15927050 60 17622444261274584676 16087824 20 18264206921319725133 17093844 174 18260548918783684465 18006028 8 18273213093206304893 18335252 98 18342740706904515734 18608769 82 18411979186924399802 19841028 212 17822285726545494050 20238998 120 18409446985950480125 21130935 74 18200316515645492866 21267235 1 18412267228879517909 21521721 280 17846498158242258906 21792934 111 18342171181093011505 22149856 69 18201453444980444136 22224240 67 16917064468964579902 23559900 14 18336543919658414913 249057 3 17530685429354047991 2747138 104 18411987974680487432 3004659 81 18040155128130579941 335352 9 18335416864790166885 3383291 50 18188216493788846971 34797466 226 17274825753629769052 4073 2 18114466754953964650 4325135 7 18273213097690975140 5104073 3 18199467676036983818 5758199 1 14405186166075758421 58902169 19 15719399463894624607 59682541 35 18342172302353217384 59755656 215 18334858286285719231 59755656 520 11455883646821061725 6201320 215 15358518762959238191 9663363 56 18410288117035223869 > 548.73 26.05 2.16 0.83 10.32 0.07 -0.07 5.53 -1.13 -1.33 -0.26 0.11 0.21 2.31 > 1231.266 > 296.8 > 2 5 10 $$$$