56840761 -OEChem-05082416503D 53 56 0 0 0 0 0 0 0999 V2000 2.4697 -0.3189 -3.5072 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 1.2438 2.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -0.8168 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 0.9225 -0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -1.2956 0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 0.8364 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 2.3321 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 2.9307 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 2.1239 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 0.6913 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 0.0580 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 0.1694 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -1.2263 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -1.9286 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 1.2430 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -1.9193 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 1.9962 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 -3.3164 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 1.2265 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -3.3074 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -4.0068 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 1.5755 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 0.1925 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 0.8910 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -0.4923 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -0.1430 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 2.3110 2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 -1.9723 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 2.8159 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 2.5823 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 2.9373 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3824 3.9732 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4183 2.5889 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5561 2.1222 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1868 0.0842 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5786 0.6838 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 1.6311 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 1.8746 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 0.3295 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 2.2722 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 2.9579 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -1.4030 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -3.8871 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 -3.8393 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 -5.0900 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 2.3851 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 -1.2996 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 2.4554 3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 2.0568 2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 3.2535 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9373 -2.3946 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 -2.7250 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 -1.7048 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 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 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 56840761 > 0.8 > 1 87 11 89 28 40 81 71 80 90 24 92 82 66 77 50 53 32 88 19 62 73 34 74 56 65 83 61 79 47 26 75 25 52 33 67 91 21 41 72 60 70 49 20 68 30 59 31 10 85 2 35 22 27 42 38 48 45 43 93 18 5 86 12 63 9 57 55 16 4 6 14 51 8 37 84 29 44 64 78 23 46 13 69 36 3 17 58 7 54 15 76 39 > 32 1 -0.11 10 0.14 11 0.17 12 0.1 14 0.31 15 0.37 16 -0.15 17 0.14 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.36 37 0.4 4 -0.87 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.14 7 0.14 > 6.8 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 6 13 14 16 18 20 21 rings 6 19 22 23 24 25 26 rings 6 5 6 11 12 13 14 rings 6 6 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0363523900000001 > 112.4767 > 50.806 > 10319926 262 18342166813384785922 11582403 64 17845358978117254301 11725454 13 17775562035736010893 12107183 9 18261672567420840816 12403259 327 18343294847858848916 12422481 6 17750233604311068629 12633257 1 18272080587787045120 12788726 201 17757005758319448875 13583140 156 17703791482783629860 13692114 37 18342174480139500415 13726171 33 17905368256755781844 14178342 30 18264202681104945450 15537594 2 17530969051603598218 16110190 28 18261105267245959714 17818456 19 18335144219327421173 17913733 40 18125746525570716793 1813 80 16588019096372407190 20511986 3 17531816873431187348 20554085 129 18268425742612649817 21033648 29 18413385419542227833 212916 134 18411419488593459461 21781051 124 18042711510388406219 23559900 14 18200614569322456868 3298306 158 18269845233229420359 338550 245 18186527583244664862 495365 180 17561089094113748236 508706 21 18340499931918796239 513202 73 16662320681826146850 5385378 56 18049733923609407009 602551 16 18409172112522216828 6371380 46 18269828736260062296 6823239 73 18055660497193299244 7064713 232 18408884010036142435 79837 15 18336560365014247627 9862522 239 17968648333873919165 9981440 41 18335991861878843043 > 560.47 11.48 3.92 2.18 0.56 3.13 -1 -3.43 4.51 3.52 1.06 -4.22 -0.9 0.43 > 1202.843 > 317.5 > 2 5 10 $$$$