24980937 -OEChem-04272400103D 60 61 0 0 0 0 0 0 0999 V2000 -8.5563 0.0782 0.6683 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 3.1519 -0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -0.0239 2.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 0.8182 -2.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 1.5864 1.7337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 -2.6707 0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 0.2263 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 1.4501 -0.9282 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 0.7774 2.3121 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 0.5094 -1.6999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -1.4676 -1.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -0.2679 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 1.0605 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 0.6028 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 -1.7175 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 2.8406 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8303 -2.2466 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 0.3003 2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 0.5225 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 1.1724 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 -0.9123 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 3.6765 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -1.8636 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 -3.7101 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 -1.9108 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 3.9065 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -1.4314 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 -2.1951 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 -0.2177 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 -1.7453 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8678 0.2321 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7816 -0.5316 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.3960 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1524 -0.1982 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7721 -1.8362 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 -2.3414 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 3.2626 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 2.8488 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2416 -1.6542 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5129 -2.1380 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -0.9067 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -1.2960 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 0.8405 3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 4.7044 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 3.7108 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 -1.8846 -2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -2.8794 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 0.7867 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 0.1865 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -3.8498 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 -4.0680 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 -4.3323 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -0.8852 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 3.4605 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 4.9421 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 3.8766 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 -3.1453 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 0.4229 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0853 -2.3527 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1588 1.1836 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 25 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 43 1 0 0 0 0 10 14 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 11 53 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 24 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 24980937 > 1.2 > 1 72 68 39 106 19 54 56 98 40 17 86 52 77 109 61 75 93 59 71 13 66 97 74 22 102 69 32 27 103 62 43 55 53 49 37 15 26 104 51 45 31 76 84 67 92 14 5 41 38 21 105 25 107 99 96 101 58 12 28 83 18 33 57 78 82 23 88 24 8 85 6 81 34 63 73 11 16 95 108 4 20 65 10 90 44 42 47 30 79 94 87 89 80 2 60 29 36 100 64 35 7 48 9 46 3 91 50 70 > 37 1 -0.11 10 -0.9 11 -0.73 12 0.3 13 0.12 14 0.21 16 0.3 18 0.69 19 0.57 2 -0.56 20 0.62 21 0.06 22 0.28 23 0.3 25 0.54 26 0.28 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 4 -0.57 43 0.37 48 0.4 49 0.4 5 -0.57 53 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.47 8 -0.47 9 -0.49 > 13 > 13 1 1 hydrophobe 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 27 28 29 30 31 32 rings 6 7 9 13 14 18 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 017D2DC900000001 > 93.1962 > 65.974 > 10319926 262 18336550521044572723 10692045 39 18202003231123541795 10764073 3 17632300029764937412 10928967 22 16372387363968633283 11135609 12 18410285905517404582 11961588 58 8358254843881712350 12422481 6 18060413620992118589 12633257 1 18263080067464931661 14347424 109 17561359591697739682 14747282 305 18051989021340830011 14955137 171 18408887373248840495 15042514 8 18337955571902283332 15064986 266 18269274561573296750 15238133 3 18262242222150540109 15537594 2 16153699964122864027 173720 79 12319736964478922460 20511986 3 12751242458757086695 21033648 29 17774440607069549379 21774942 28 16128109840962497515 24893992 56 18335703880522739123 3680242 22 18337121176285016785 3737641 26 15937509512866637003 437815 12 18260268568186604671 44880168 125 18412254039040837695 513202 73 18337679598720402818 54039377 194 16443607018782865186 70251023 43 18113903741578041692 8509985 295 17845378902259134121 > 610.24 18.45 3.91 1.9 14.4 1.96 -0.76 -15.54 -4.36 -1.63 0.92 -2.09 0.39 1.77 > 1247.184 > 357.2 > 2 5 10 $$$$