53299656 -OEChem-03282405063D 38 41 0 0 0 0 0 0 0999 V2000 4.5454 3.5326 0.0525 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 -3.6224 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 -0.7689 -0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -1.6428 -0.2855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 -2.9190 -0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 -0.0129 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -2.9399 -0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 -2.1447 0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 0.6122 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 1.4317 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 1.1624 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 -1.5949 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -1.3095 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 2.8013 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 2.5320 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 0.8712 -2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 0.3100 2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 3.3515 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 0.2101 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 -0.9166 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -2.4619 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 1.5941 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -0.5787 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 1.7985 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 0.7048 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 3.4545 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 2.9775 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 -1.3784 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 0.5046 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 0.0544 -2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 1.6264 -3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -0.4032 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -0.2329 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 0.9100 3.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0176 4.4180 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 2.4072 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 -1.3834 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 0.9374 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 28 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 19 2 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 M END > 53299656 > 0.6 > 1 > 32 1 -0.11 10 -0.14 11 -0.14 12 0.27 13 0.19 14 -0.15 15 -0.15 16 0.14 17 0.14 18 -0.15 19 0.44 2 -0.57 20 0.44 21 0.77 22 -0.14 23 -0.14 24 0.11 25 -0.15 26 0.15 27 0.15 28 0.37 3 -0.22 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.29 5 -0.17 6 -0.62 7 -0.06 8 -0.66 9 0.1 > 1.4 > 9 1 1 hydrophobe 1 2 acceptor 1 6 acceptor 1 8 acceptor 1 8 donor 5 3 4 5 7 12 rings 6 19 20 22 23 24 25 rings 6 6 8 13 19 20 21 rings 6 9 10 11 14 15 18 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 032D49C800000001 > 108.4845 > 45.765 > 10165383 225 18120964739888379301 10670039 82 18047203114183324724 1100329 8 18122622756711285570 11582403 64 16446970325909474653 11640471 11 17127598771063011417 11725454 13 16591664922364193485 12173636 292 18413106173325969724 12403260 363 18338502128102412458 12539773 59 17632006451729044717 12633257 1 18191294975805667130 13140716 1 18409728439762362874 13583140 156 17313377882035846880 14142880 1 18269843171692480433 14251751 93 18408600366454375506 17974551 9 15145155095204634376 18186145 218 18343026567010998702 18219364 16 18263646173322594488 19930381 70 18049720720505353433 20510252 161 18267862976682912978 21623110 236 18193842775769854385 21864079 5 18340487777161237680 22182937 141 18412827958260948657 22749437 52 18340193133857040960 22907989 373 18270385209091298613 23227448 37 18341897359589292365 23559900 14 18202000985588381874 238 59 17249733609176489141 27216 239 18261117318465379849 283562 15 18266170815334772739 350125 39 18410858771606066834 469060 322 18047759483386557185 474 4 17908977712969058201 5048184 11 18340491071221883680 5081480 168 16912592587839443844 6287921 2 18262252100406912388 > 484.68 8.3 4.48 1.36 8.65 0.21 0.09 -5.37 -0.97 -0.41 0.06 -1.83 -0.74 -0.12 > 1063.618 > 268 > 2 5 10 $$$$