24790407 -OEChem-05092423183D 61 66 0 1 0 0 0 0 0999 V2000 -5.5632 1.7947 -3.0456 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 5.1295 -2.0333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 -2.6056 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 0.5204 1.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 -2.7235 0.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 1.9167 0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 0.3569 1.6923 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -1.1051 0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -0.4317 0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -1.4084 1.9693 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6893 -1.0291 2.0721 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5414 -0.1027 2.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5446 1.0622 2.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3091 -1.7913 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -0.1758 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -1.5322 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -1.2080 3.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -1.3148 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 0.7563 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 2.0843 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 -0.9926 -2.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 -2.7449 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -1.2566 -3.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 -3.0052 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -2.6813 -3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 -0.5146 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 3.2068 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 1.9033 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 4.1482 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 2.8448 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 0.5008 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -1.6126 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8281 3.9672 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 0.4183 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6821 -1.6950 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9919 -0.6795 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 -2.2209 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.1022 3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 1.5814 2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 -0.6675 4.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 -2.2677 3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 -0.8380 3.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -0.6285 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 0.0580 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -1.5839 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -3.4795 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 -2.9261 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -0.5456 -3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 -1.0803 -4.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -4.0534 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 -2.3951 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 -2.8141 -4.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -3.3885 -3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 3.3566 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.0225 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 5.0176 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 2.6858 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 1.3471 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -2.4056 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3480 -2.5461 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9004 -0.7582 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 33 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 33 2 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 34 1 0 0 0 0 31 58 1 0 0 0 0 32 35 2 0 0 0 0 32 59 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > 24790407 > 0.8 > 1 4 12 7 14 15 10 8 9 5 11 13 6 3 2 > 38 1 -0.11 10 0.06 11 0.36 12 0.06 13 0.44 14 0.57 15 0.57 16 0.57 18 0.3 19 0.69 2 -0.18 20 -0.14 26 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 0.11 35 -0.15 36 -0.15 4 -0.57 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.66 8 -0.42 9 -0.24 > 4.8 > 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 10 11 12 13 rings 5 7 9 11 16 19 rings 5 8 10 12 14 15 rings 6 18 21 22 23 24 25 rings 6 20 27 28 29 30 33 rings 6 26 31 32 34 35 36 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A458700000001 > 110.6912 > 56.525 > 10556698 54 17968923233282217173 10930396 42 18047154602737999202 11115154 58 17988357071380986329 11445158 3 17835849422160400395 11477941 20 17690327809121169198 11763715 3 16987463974104128576 11966995 178 18191844775482612429 12160290 23 17617118910181286624 12788726 201 17684384853730233904 131258 38 15910184483968296838 13149001 5 18187659014926635659 133893 2 18056224537625080818 14537116 161 18046326562971353885 14863182 85 17489015089232700418 15064981 113 17904779013334945172 15219462 58 16736083914741086498 15336146 87 17676752212262803837 15775530 1 17898590914189290667 15799311 1 16915090966749073159 17909252 39 18201717405265443113 20764821 26 15575530515321406471 20775438 99 18125709339116951743 20775530 9 17059784295117508871 21857420 4 17827328034935137285 22149856 69 18193832864298729739 22182313 1 17752501007693357515 23559900 14 18342447150068945223 238 59 18266749162756246432 24893989 43 16899827305034047021 26353 1 18267887007357451308 3388396 114 18048351953589214436 35225 105 11180514395612474916 376196 1 17904178675305427473 4017518 198 17771349949432029516 4066623 53 18119798132713911572 4353968 344 18050859819575159070 44802255 64 17181392811582039340 46194498 28 18337945809678729687 469060 322 17914074013872940134 484985 159 15905748800991106398 5081480 168 18335718134464185333 508180 173 18041843904960894045 513532 50 18263350533707616661 5223283 242 18269269063714542229 70251023 43 18270978902758293195 > 710.25 10.4 5.03 3.46 14.9 6.78 0.91 -4.84 10.8 -5.94 2.29 -1.36 -0.97 3.32 > 1555.447 > 394.1 > 2 5 10 $$$$