24790394 -OEChem-03282420553D 60 64 0 1 0 0 0 0 0999 V2000 3.1426 -5.1908 1.1400 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 2.6282 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 0.5978 -0.7031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 2.7315 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -1.6861 -1.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 0.2514 -1.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 1.6124 0.6348 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 0.4362 -0.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 2.1782 -0.9957 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4421 1.6750 -1.4393 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9245 1.1564 -1.5890 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1102 -0.1513 -1.8297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2228 2.1676 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0874 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 1.7063 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 2.2342 -2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 -0.4824 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 -1.3828 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 1.5605 1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 0.1153 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 0.0973 2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 2.2267 2.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 2.3033 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -2.2188 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 -1.6823 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -3.3544 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -2.8179 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -1.1667 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 1.0851 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -3.6539 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0035 -1.4786 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7667 0.7732 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0036 -0.5088 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 -2.8492 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 3.1941 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 1.5306 -2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -0.3648 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 2.0357 -3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 3.3180 -2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 1.7922 -3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 0.0337 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.4383 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -0.4484 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 2.2063 3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 3.2898 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 1.6860 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 2.3797 2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 3.3226 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 1.8061 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 -1.9938 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -1.0336 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 -3.9947 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -3.0315 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 -1.9325 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 2.0831 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5484 1.5258 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 -0.7394 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 -2.8545 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 -3.2354 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5103 -3.5283 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 28 1 0 0 0 0 20 29 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 24790394 > 0.8 > 1 7 3 5 6 4 2 8 > 38 1 -0.11 10 0.36 11 0.06 12 0.44 13 0.57 14 0.57 15 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 20 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 -0.14 32 -0.15 33 -0.15 34 0.14 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.42 8 -0.24 9 0.06 > 3.6 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 19 21 22 23 hydrophobe 5 6 8 10 15 17 rings 5 6 9 10 11 12 rings 5 7 9 11 13 14 rings 6 18 24 25 26 27 30 rings 6 20 28 29 31 32 33 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A457A00000001 > 131.3524 > 56.524 > 11070050 100 18200313346064721298 11578080 2 17899972742934720284 11796584 16 17095814312724205875 12156800 1 15432605110632856482 12293681 25 17897140478205960975 12422481 6 18338216228934802178 12633257 1 17915722370502066104 13140716 1 18124594446983817997 13383661 66 14062700350081598752 13583140 156 18201723998588530605 14020679 6 17485911241091180296 14178342 30 18053098707835690343 15420108 30 17774992544278593726 15475509 84 17913497839351314721 15664445 248 17458642128102729004 15775530 1 18119507874070489301 17349148 13 17896884455611562491 1813 80 17168152243335459317 19315092 285 18059563703406191155 1979834 28 18336833090836660163 20028762 73 17979361090048364447 20739085 24 17969791975889975541 20764821 26 17469339474947131979 20775530 9 18191592956104800351 21033648 29 18202570601035887905 21421861 104 18260271828140362323 22182313 1 18188757345829055485 23419403 2 18122606272194111756 23559900 14 18261682476232081199 24893989 43 15870311966714583195 35225 105 17474619248104467376 392239 28 17916585478518414369 4112364 45 16916770907939537667 4616759 239 16676939633948541354 5104073 3 18200330844626473163 5265222 85 18267020738809623508 57527358 35 16126968736412692092 58260988 521 18336541703428611362 6823239 73 18261120633884746091 7288768 16 17198517610214796032 > 667.23 10.03 4.94 2.4 15.78 5.69 0.39 4.06 5.9 -5.28 1.34 -1.76 -1.21 2.55 > 1468.438 > 370.5 > 2 5 10 $$$$