60192919 -OEChem-03282410543D 44 46 0 1 0 0 0 0 0999 V2000 -3.7272 3.1910 -2.3254 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 -1.9494 2.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -1.0273 0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 -3.2780 -0.9341 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 0.3640 0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 1.1082 0.5703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -1.8081 -0.8040 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4676 -1.2329 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 -2.2003 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 -3.4740 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -1.5917 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 0.0321 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -1.9110 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -2.1712 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -0.6131 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 1.1239 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 -0.2166 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 1.5528 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 1.7517 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 2.6094 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 2.8085 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 3.2372 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 1.6590 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7449 2.0360 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -1.4189 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -3.6636 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -4.3200 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -3.6397 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -2.0671 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 -0.5352 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -2.6674 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -3.2508 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.6893 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 1.0743 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 1.4284 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 -2.3235 3.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 1.7260 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 3.2965 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 4.0616 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 2.5402 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6361 0.9198 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7254 2.4728 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 2.7687 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 1.1629 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 15 2 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 60192919 > 0.8 > 1 23 16 17 19 12 20 2 7 22 10 13 14 18 5 11 21 9 24 6 4 3 15 8 > 29 1 -0.11 10 0.41 12 0.31 13 -0.15 14 0.28 15 0.4 17 0.54 18 -0.15 19 -0.15 2 -0.68 20 0.11 21 -0.15 22 -0.15 23 0.3 28 0.36 3 -0.57 31 0.15 34 0.15 35 0.15 36 0.4 37 0.37 38 0.15 39 0.15 4 -0.9 5 -0.62 6 -0.73 7 0.41 8 -0.14 9 -0.14 > 6.6 > 11 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 1 6 donor 5 4 7 8 9 10 rings 6 16 18 19 20 21 22 rings 6 5 8 9 12 13 15 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396789700000001 > 57.7998 > 55.9 > 10670039 82 18264783219725222964 11135609 187 18268976619097062541 11582403 64 17388519533006826733 11725454 13 17243570880794230549 12173636 292 18343860000861753828 12390115 104 18201454574947492560 12403814 3 18341333413066406034 12422481 6 18192177986759040441 12788726 201 18192695951219962162 13140716 1 17835244824087931458 13583140 156 17749956531565216256 13965767 371 17840910379894220395 14142880 1 18187351151924260884 14787075 74 18271228440606357613 14840074 17 17977684304623893872 14955137 171 17618809266852735074 15324884 4 17391658587533720157 20510252 161 18272085037051559626 20600515 1 17555198073836245430 21033648 144 18263078825861297812 21049683 271 17471848577001371783 21756936 100 16916804950251141776 22182313 1 18127708049228832886 2255824 54 17552354376000152510 22907989 373 18341600573022594812 23419403 2 16556183961166538267 23558518 356 18408323307026252886 23559900 14 18059006165469959838 238 59 17763455124345281981 2748010 2 18198074585566388342 283562 15 18338792428804562154 3380486 145 18268717284871298435 350125 39 18342189829888061078 352729 6 18199467671393895288 376196 1 17975399240441559965 394222 165 17613409187934877705 4409770 3 18338782524767863207 460360 51 18340775845456112006 474 4 17983571901533081128 5104073 3 18335695036778745904 633830 44 17700979829498481717 81228 2 18044404676464046515 9981440 41 18199165326833775994 > 473.17 8.28 4.82 1.66 12.35 0.93 -0.34 -8.03 0.16 -3.59 0.75 -2.28 -0.17 2.04 > 1003.565 > 269.9 > 2 5 10 $$$$