56694213 -OEChem-03282410083D 40 42 0 0 0 0 0 0 0999 V2000 -5.5171 -3.0612 0.4544 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -0.3781 0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 2.9193 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 4.1779 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 1.1932 0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 3.4853 -0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 0.1815 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 1.8469 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 0.7649 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 -0.8551 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 2.5433 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -1.8280 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 1.5206 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 0.2453 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 3.2735 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 0.1581 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 -1.7643 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -0.7276 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -0.3889 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -0.5878 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 -2.4274 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 -2.9200 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 -1.6816 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 -1.8805 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 -3.8092 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 -0.8967 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 2.2832 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 1.0425 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 4.4540 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8311 -0.6621 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.1802 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -0.1752 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 -3.8974 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 -2.9050 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -2.8121 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -2.0973 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 -2.4524 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 -3.9156 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -4.0542 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -4.5352 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 9 2 0 0 0 0 3 11 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 24 2 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 56694213 > 0.6 > 1 3 2 4 > 34 1 -0.11 10 -0.15 11 0.69 12 -0.14 13 -0.18 14 -0.15 15 0.62 16 0.03 17 0.11 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 0.14 23 -0.15 24 -0.15 25 0.14 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 0.62 > 2.4 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 16 19 20 21 23 24 rings 6 5 6 8 9 11 15 rings 6 7 10 12 14 17 18 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 036115C500000001 > 95.0106 > 40.597 > 10622 236 17700678830307722215 10928967 22 18340217314338853302 11578080 2 17773294937708429345 11991303 11 17605839115092488773 12107183 9 18269572584853407145 12363563 72 18407761421791983602 12422481 6 17987258680692091043 12553582 1 18411420630769917246 12990986 174 18266175042030744450 13009979 54 17988096563816734619 13140716 1 18339642218370529624 13533116 47 18124602135576723035 13692114 37 18127408939834043881 13785724 45 18341348729262934639 13955234 65 17980767352634757697 14767858 380 18116733966096453116 14844126 61 18049152281451833586 14863182 85 17832144196676030108 14866123 147 18194967336284528881 15042514 8 18193561051647760065 15250474 111 17769087192365689607 15537594 2 18337691761804086362 17492 89 18409448064129059418 17818456 19 17916886659280040961 1813 80 18410298029318661071 19141452 34 18200594696492596137 20291156 8 18410014316800963858 20645477 70 18119526789464643017 20775530 9 18273214222418674574 21133410 52 17550921009045883086 21133410 58 18266442391235637519 21421861 104 18339646770718975256 21478907 32 18410292502117568865 22033318 11 17981646833831648627 2255824 54 18050007989129215356 235170 7 15502383330597736050 23559900 14 18410002226289197337 23598288 3 18264492788823210845 3421961 26 18266741457695427385 345986 75 17987812920203279963 44062 13 18264490572536020983 463206 1 18260834777994447522 508706 21 17910677562130337398 5309563 4 18410015429061259499 56633871 153 18341340976952278739 613672 6 18266152025000584702 70251023 43 18335139838645246387 7097593 13 18200597028591149149 7970288 3 18408887321488713306 > 492.86 10.33 5.08 1.17 3.8 2.26 0.06 -12.9 -1.38 -1.78 0.66 0.17 -0.72 -0.67 > 1062.585 > 276.6 > 2 5 10 $$$$