4477583 -OEChem-05241305063D 44 44 0 0 0 0 0 0 0999 V2000 -1.3194 -1.3710 1.9684 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 0.1271 -2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 1.6243 1.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 2.1897 -0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -0.5890 -0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 -1.8217 -0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 2.5364 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 3.1646 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 2.3242 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 3.4023 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 1.6659 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 0.3301 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 1.3874 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 0.1525 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 -1.1199 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6634 0.2959 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 -2.2490 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 -0.8332 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 -2.1056 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -2.6695 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 -2.3953 2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 -4.0464 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 1.5775 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 3.1837 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 2.5095 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 4.1213 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.7213 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 3.2921 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 3.8645 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 4.0863 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 2.3236 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 1.5090 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 1.9080 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 -0.3796 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 1.2802 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -3.2487 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 -0.7216 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 -2.9845 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 -2.1776 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -3.2683 2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -1.5485 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -4.2267 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -4.1374 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -4.7930 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 34 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 4477583 > 1.2 > 1 55 95 89 22 116 108 42 115 34 28 59 100 21 17 103 81 54 5 14 85 107 110 96 76 6 47 44 111 31 86 29 67 49 37 70 36 97 60 12 72 84 30 32 71 74 43 109 10 41 106 57 18 33 101 102 112 39 105 7 25 40 3 58 16 78 2 45 27 35 64 99 9 82 48 75 53 4 20 118 38 104 80 73 69 24 91 13 50 11 68 23 83 66 79 15 63 98 62 93 87 117 8 61 26 56 113 51 114 90 88 46 19 52 92 65 77 94 > 25 1 -0.11 10 0.3 11 0.06 12 0.57 13 0.54 14 0.09 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.33 21 0.06 22 0.06 3 -0.57 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.73 5 -0.37 6 -0.51 > 10 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 4 7 8 9 11 hydrophobe 6 14 15 16 17 18 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0044528F00000001 > 44.4605 > 40.601 > 10764073 3 17396175377259222153 114674 6 18054221313186125016 12553582 1 18338807723135266840 12596599 1 17630914679626509164 13122387 1 18338238146131768634 13761468 95 16313040833165469614 14251757 17 18189593056497351541 19026451 147 18264467594471920539 19930381 70 18338513140208869707 21315764 21 17023741182914024575 238 59 18263927816119807466 4283 87 17985536995231303903 463206 1 18409730676912907371 7471813 234 18265316353472238874 9795274 37 18333449845944081466 > 432.01 8.18 4.87 1.76 1.23 0.67 0.11 2.32 -3.52 -3.08 1.35 0.15 0.5 -1.36 > 851.895 > 260.7 > 2 5 10 $$$$