44143697 -OEChem-04252400573D 50 53 0 1 0 0 0 0 0999 V2000 -7.8729 2.0603 -1.1542 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 2.2751 -0.4678 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -5.3323 -0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 3.3827 -1.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 2.4239 0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 0.6320 0.7879 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 1.2133 0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 0.8860 -1.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -0.5247 1.6035 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9377 -0.4061 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 0.6419 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -1.7963 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 1.0145 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 0.9778 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 -2.6987 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 -2.0819 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 0.7492 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 1.6673 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -3.8867 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -3.2699 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 0.3252 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 1.9528 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 1.7899 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 1.1370 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 2.0550 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -4.1723 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 0.6476 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 2.2752 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 1.6227 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 -5.5606 -2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -0.4555 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 0.0019 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 -1.3424 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 -2.4901 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 -1.4020 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 0.2546 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 1.8788 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -4.5860 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -3.4288 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 -0.4333 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 2.4757 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 0.9173 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 2.5545 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7555 0.1315 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 3.0373 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2224 0.9556 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7569 0.3012 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 -6.5276 -2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 -4.8079 -2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -5.6393 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 26 2 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 27 1 0 0 0 0 21 40 1 0 0 0 0 22 28 2 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 44143697 > 0.8 > 1 13 17 18 14 9 19 10 7 3 4 8 11 16 15 12 2 5 6 > 44 1 -0.11 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.11 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 > 5.6 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 19 20 26 rings 6 13 17 18 23 24 25 rings 6 14 21 22 27 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02A1945100000001 > 88.6975 > 50.765 > 10190206 1 18193826270595255575 10369192 42 18187086182728733125 10721379 63 18054800485394085761 11135926 11 18341899563419263945 11477941 20 17046569080702460902 11488393 25 18266468598455242043 11513181 2 18192419780786377317 11524674 6 18410293644526330092 11621639 307 16809840280061757676 11991303 11 18268156537940253342 12539765 74 18411147934785936237 12788726 201 17904474461086670762 12977781 61 17459490904224921203 13257819 101 17241031159563521213 133893 2 18124052138674499931 13540713 4 17969520234052488419 13673619 4 12247678288500002809 13911987 19 18412268367394628329 13968360 50 18411413995224558919 14117953 113 18339084775424914558 15131766 46 14275159167386072476 15439362 3 18262514788932438721 15475509 84 8790607057046377287 15664445 248 17832140520410891139 15815584 197 17458924642619644345 15878777 1 11946114172749081451 15961568 22 17603865573019463733 167882 2 18336828580672586754 17539 30 17765150961943516426 17980427 23 17241047712351707709 17980427 26 17411387227164207227 1813 80 17694778524389552443 18681886 176 18261953071450937496 20197701 30 18409169934730827682 20505436 4 17968653934616735824 20554085 129 18270382967029284520 21033648 29 18266168603506282800 21344244 181 18201173104313085838 21344244 246 18198064681662136054 23559900 14 18046901577307995483 25019877 29 18337679718958259021 3057174 1 18413390934116348238 3103668 31 17979627163805108439 3298306 158 18335426767760826824 3411729 13 18187077309336472073 3633792 109 18342460296985171536 376196 1 18114175359077703521 38695281 34 18409729568816548026 4017518 198 18341337743248100006 44249763 50 18122625226571324716 44802255 64 18191606339623282404 45266715 3 18201451242247777622 46194498 28 18119521047604993613 504843 32 18263363753675157731 5219985 13 18261671566525064852 5265222 85 18118415161555374836 54076057 127 18338245856616248489 59755656 215 18187644640119748081 60123966 16 17900802874535171517 6669772 16 18343589533838802350 6898599 12 18048044261657679828 > 594.63 14.3 6.21 1.66 15.86 11.88 -0.12 -20.98 -5.27 -7.56 -3.84 -0.46 1 0.59 > 1275.974 > 337.4 > 2 5 10 $$$$