2928803 -OEChem-04252413193D 39 41 0 0 0 0 0 0 0999 V2000 0.4699 -2.1750 -0.5935 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 0.6555 -0.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 0.6077 1.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 0.6423 0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 -1.1400 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4216 -1.1281 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 0.2476 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -0.7233 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 0.6697 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 0.6629 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 0.6306 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 0.6450 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 -0.5180 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -0.5419 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 0.7278 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 1.8704 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 1.9131 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -1.7030 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 0.7520 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.6602 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 -0.4350 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2035 -1.8316 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8933 -1.5361 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2811 -0.4616 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 -2.1329 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 0.2399 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4024 0.9939 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -0.7330 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 -1.4771 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 0.0332 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 1.6961 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 1.4057 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 1.0008 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 2.7945 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 2.8820 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -2.6881 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 1.6984 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -2.5837 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -0.4024 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 2928803 > 0.8 > 1 30 31 21 2 16 27 9 32 24 12 29 25 11 19 7 20 13 23 10 14 28 22 4 18 15 26 8 6 5 17 3 > 21 1 -0.11 10 0.3 11 0.78 12 0.08 14 0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 9 0.3 > 4.4 > 5 1 1 hydrophobe 1 3 acceptor 6 12 13 14 15 16 17 rings 6 13 15 18 19 20 21 rings 7 4 5 6 7 8 9 10 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002CB0A300000001 > 58.6246 > 25.399 > 10 15 18188198914935733112 11089746 13 13406794441221769678 11595378 159 16200160845871928307 11796584 16 16588021273783754498 12236239 1 17775000189209421908 12596602 18 17346599677371828666 12616971 3 17988932188527908985 13167823 11 18343582940915926127 13544653 18 18335423447798917669 13583140 156 17894346696263711347 13862211 1 18338230471616229790 13911852 28 18192990414346924922 14341114 328 17418102018000630667 14573314 32 16660360363782709386 14787075 74 17704351091173322026 14848160 23 18040714770568845234 14849402 71 17274249691094006984 15183329 4 12468635019382275386 15788980 27 18259702298360295255 15961568 22 16081655611701173788 17349148 13 18273220797913137570 17844677 252 18408325479657433685 17857418 61 18343580759199224727 17862501 102 18202283593328377488 17870717 6 16732985319412262443 18222031 100 18340202999718283518 19377110 9 17632860849298340569 19489759 90 16515682234712527967 19784866 170 12679465274528142561 200 152 18342735217651481301 20028762 73 18131067147219603510 20567600 75 17458060443802440718 20645477 70 18261110777282571524 21033648 29 18188192269576950997 21065201 7 16877938360802062241 21150785 3 13551481388091814147 21267235 1 18412548678967431894 21682296 61 18268995285008652174 21709351 56 18410011009681817293 22393880 68 17749097894836247299 23402539 116 18333732394973878097 23557571 272 17458344131008952149 23559900 14 17095243656660958908 26918003 58 18411141325015285809 314194 84 18413668002514557126 34797466 226 16081383959171872934 439807 62 18198335364188047855 465052 167 18335706035689064006 474229 33 18272368684960319606 5104073 3 18341047415552430160 5283173 99 17604139338070552245 542803 24 13398628363919486608 59755656 215 16950278508180436283 7495541 125 17967816067705856652 9849439 229 15263158016598202635 > 421.39 13.01 1.9 1.21 3.44 0.38 0.15 3.47 1.04 -1.33 -0.18 1.83 -0.03 0.05 > 888.97 > 240.7 > 2 5 10 $$$$