1068324 -OEChem-04192418513D 43 45 0 0 0 0 0 0 0999 V2000 6.2068 -1.5324 0.1274 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 2.0462 -0.1387 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8676 1.2776 -0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -2.0975 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -2.8559 -0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 2.8112 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 0.0443 0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 0.5093 -0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9391 0.0131 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 -0.8552 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -0.0456 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 1.3316 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 2.1299 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0793 0.2159 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2093 -0.6770 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -0.5218 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 0.5118 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -1.9072 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 1.6326 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -3.4520 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 1.3352 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -3.4540 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 2.1752 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 1.3253 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 0.0393 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -1.2410 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -1.7146 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 2.5911 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 2.9255 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 0.6514 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 0.9046 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 -0.7331 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 -0.7884 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3415 -1.6680 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0974 -0.0740 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -0.4056 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -3.9570 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 -3.9706 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 -4.4752 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -2.9330 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -2.9223 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 3.2555 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6738 1.6227 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 M END > 1068324 > 0.8 > 1 46 7 51 12 47 33 14 38 59 62 19 23 15 44 55 29 30 37 32 42 49 53 36 61 27 10 24 9 39 54 25 52 8 18 41 35 16 56 43 4 11 17 50 48 60 2 6 40 58 28 34 26 20 57 21 22 5 31 13 3 45 > 25 1 -0.06 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.71 2 -0.08 20 0.28 21 0.05 23 -0.15 24 -0.15 25 0.2 3 -0.56 36 0.37 4 -0.43 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.28 8 -0.49 9 0.28 > 6.8 > 10 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 9 14 15 hydrophobe 5 2 11 12 16 17 rings 5 7 21 23 24 25 rings 6 3 9 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00104D2400000001 > 54.8613 > 50.808 > 10050765 1 18266457599755860725 10411042 1 17762336907967088182 10939801 23 18335691747155634810 11578080 2 16662314089082840567 11963148 33 18262793103436868171 12236239 1 17917713517698849569 12592029 89 18410295796057032266 12838862 33 18338496622170584368 12925494 130 18123183498608853353 13140716 1 18051421952903765153 13402501 40 18410293584576058054 13533116 47 18202846548331205112 138480 1 17906451031043554726 13862211 1 18411135839956965749 14028597 1 17703522003539827683 14617045 38 18409737270463010716 14784336 7 17987789838943730889 14790565 3 18410859879808434024 14866123 147 18338513165615014578 15042514 8 18191871343416568155 15183329 4 18412546513802553244 15196674 1 18410572894709981316 15927050 60 18411699910934664671 1813 80 16950279616197856036 19591789 44 18267021837613784883 20028762 73 18201153346936237551 20721686 56 18264492789525668754 21033648 29 18338781399497935953 21197605 99 18341051912394186206 21236236 1 18269273641954948863 21267235 1 18410016520457011156 21279426 13 18339360743298503332 21478907 32 17691403431561413415 21682296 61 18339931402612725462 21781051 124 17969808408318817955 22182313 1 17968934180810462423 23402539 116 18271801367378501829 23559900 14 17978221669541801499 3004659 81 18333733499450171828 3178227 256 18338528537945941481 3298306 158 18411697660602831998 335352 9 18410855473815060302 3383291 50 18408600353797093866 338550 245 18335143111484178990 350125 39 18338234851780894388 3680242 22 18336826390956879138 38695281 34 18272368659317259503 4073 2 18115870879486024784 4093350 32 17131278943902826527 474229 33 18410012173912969997 5104073 3 18268427013569204392 5265222 85 18193007134886372916 532947 4 18340209574780892598 5385378 56 18340778056583333739 59755656 215 18408603638855640079 6138700 20 18338235956257785758 9996256 80 18342457075474505367 > 489.95 13.89 3.56 0.75 2.5 2.38 -0.2 -1.44 -1.26 2.82 0.17 -0.67 -0.03 0.04 > 1026.244 > 283.3 > 2 5 10 $$$$