70679365 -OEChem-04232416503D 56 57 0 0 0 0 0 0 0999 V2000 -6.4864 -1.5370 1.4361 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -1.2166 -1.3934 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 1.4584 1.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 1.6664 -0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 -0.9108 -0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 -0.3006 -2.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 -2.6719 -1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 -2.5780 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 -3.6749 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -1.1623 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 -3.6743 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0983 -0.1097 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -4.8320 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 1.3025 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -4.8602 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 2.3198 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 2.9766 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 2.0997 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 2.7414 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 3.4169 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 4.0737 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 4.2938 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 0.9331 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9275 -0.4175 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 1.5471 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 -1.1542 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8875 0.8106 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -0.5401 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 -2.7142 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -2.7032 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -3.5643 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 -4.6456 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 -1.0227 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 -1.0269 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 -2.7339 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -3.7538 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 -0.2252 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 -0.2658 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -5.7851 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -4.7381 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 2.0284 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 1.4449 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -5.0052 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 -5.6818 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -3.9252 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 1.2430 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 2.5300 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 3.6406 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 3.6407 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 4.7651 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 5.1518 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 2.6015 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 -2.2064 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 1.3052 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -1.2924 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -0.5881 -3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 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 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 M END > 70679365 > 1.4 > 2 63 75 59 48 44 35 28 99 21 84 16 62 7 89 36 50 72 92 86 83 31 17 87 78 102 42 66 60 65 101 4 69 94 61 93 38 80 79 33 104 1 88 49 56 95 100 90 67 57 11 15 27 98 34 52 32 3 45 53 74 46 55 39 10 82 14 91 9 70 51 22 54 68 20 5 77 47 103 73 85 41 29 19 58 97 40 43 30 96 81 37 71 24 8 64 13 12 76 23 6 26 18 25 > 30 1 -0.11 14 0.28 16 0.08 17 -0.14 18 -0.15 19 0.42 2 1.38 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.36 4 -0.36 46 0.15 49 0.15 5 -0.77 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 56 0.5 6 -0.77 7 -0.7 > 12 > 12 1 1 hydrophobe 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 8 10 12 hydrophobe 3 9 11 13 hydrophobe 4 2 5 6 7 anion 6 16 17 18 20 21 22 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04367B4500000002 > 26.4904 > 60.954 > 11059048 146 17977952611536602782 12107183 9 18268161876954783369 12422481 6 18057895632048799889 12925494 130 18051688841876263081 13383661 66 17700712666233957862 13551218 46 18340490062331746137 1361 2 18337674216894253330 14725015 67 16248833721968506600 14784336 7 17772456036063170811 15320467 1 18410013281725044874 15927050 60 17979084000127215814 161222 619 18264788699048743459 1813 80 17967813855703422828 19319366 153 17981894343311026865 19930381 70 18337107869590214482 20764821 26 18048313641969177970 20775530 9 18269827624174541308 21315759 227 17900250906644300818 325973 47 17906166609656001514 3737641 26 18340486647948569288 463206 1 18268989967912492400 5309563 4 18337394820755605626 56633871 153 18343017791812629327 6422251 121 18189617142304961691 6433294 58 18052250701240144426 > 556.67 11.55 7.13 1.32 7.55 3.6 -0.67 4.52 5.05 -7.71 -0.25 1.13 0.29 -0.24 > 1111.567 > 333.8 > 2 5 10 $$$$