24881466 -OEChem-05112416273D 62 64 0 1 0 0 0 0 0999 V2000 -0.2505 0.3438 3.5788 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 -4.0721 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 2.3637 -1.5237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5140 -2.4844 -1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1348 -2.4252 1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 -1.4458 -0.9945 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 3.0478 0.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5851 -2.0183 -2.1362 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 -1.0635 -3.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6367 -1.2467 0.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 2.1053 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 1.6801 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 3.4573 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9993 0.3434 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 3.9238 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3220 -0.0926 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0112 -2.2458 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 -3.0508 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2277 3.0070 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 -0.1122 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 0.7798 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -2.2068 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 2.3397 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 1.4771 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8262 -1.4069 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2628 0.9450 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 0.1098 -2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 2.5049 1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 -1.4542 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -2.1812 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 1.8074 2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -0.6760 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -1.4029 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -0.6504 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 1.3375 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3331 2.1686 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 1.5946 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 2.4507 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 3.3870 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 4.2139 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -0.4332 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 0.4212 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 4.0292 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 4.9147 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 -0.2124 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0842 0.6814 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 -2.9463 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -1.6417 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 -3.5651 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 3.6538 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 1.3036 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 0.4283 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 1.0361 -3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 3.1760 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 -1.4826 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -2.7611 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 1.9395 2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 -4.4756 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 -1.3826 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 -0.3710 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -0.0533 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 -2.5632 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 58 1 0 0 0 0 3 19 2 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 62 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 60 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 51 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 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 30 33 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 61 1 0 0 0 0 M END > 24881466 > 1.8 > 1 77 80 92 118 23 103 89 69 9 70 95 49 47 68 87 111 114 91 120 50 99 8 63 102 112 5 31 60 108 56 40 38 67 84 113 36 116 59 73 65 71 17 42 57 88 52 14 55 24 26 2 72 96 28 81 115 32 46 34 109 39 3 58 110 37 12 76 10 25 53 100 29 119 45 7 33 98 54 79 86 4 41 117 6 83 66 48 21 15 94 85 90 22 101 105 30 107 121 75 106 74 35 19 43 13 61 104 27 93 51 78 64 62 16 20 97 11 82 18 44 > 43 1 -0.11 10 -0.39 15 0.06 16 0.06 17 0.26 18 0.42 19 0.57 2 -0.68 20 -0.2 21 0.05 22 -0.14 23 0.12 24 -0.15 25 0.57 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 -0.15 4 -0.57 5 -0.44 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 0.31 60 0.37 61 0.15 62 0.4 7 -0.55 8 -0.42 9 -0.23 > 14 > 12 1 1 hydrophobe 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 3 11 13 15 hydrophobe 3 12 14 16 hydrophobe 5 6 8 9 20 27 rings 6 21 23 24 26 28 31 rings 6 22 29 30 32 33 34 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 017BA93A00000001 > 69.2174 > 60.896 > 11211813 140 18261662680886147378 11513181 2 17832703474991348478 1200032 147 16952228960393857669 12422481 6 17902827328623230545 13165053 137 18339080363660467202 14251757 17 17975408328581873629 15183329 4 18334861606801705054 17492 54 18040980861521282341 19958102 18 18335415777583341470 20764821 26 18122378789688966836 20775438 99 16189135257260640103 23559900 14 18265326382051810168 32027 91 18408881863117711652 3383291 50 18260555481304088674 3459 83 18411986883400136764 > 657.26 14.63 4.71 2.54 36.77 1 0.72 -10.65 -5.06 0.55 0.1 -3.01 -0.1 -2.27 > 1363.802 > 380.3 > 2 5 10 $$$$