50914144 -OEChem-05092406403D 76 78 0 1 0 0 0 0 0999 V2000 -3.3716 -2.6803 0.1884 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -0.3564 2.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 1.0703 1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 1.2412 -0.3532 N 0 0 2 0 0 0 0 0 0 0 0 0 0.9803 3.9570 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 0.2904 0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 0.1328 -0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 -0.7808 0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 1.9252 -0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6103 1.5304 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.0390 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 1.7968 -0.1057 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3064 3.2693 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 1.3468 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 1.3775 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 3.1505 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 0.5017 -2.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 2.9486 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 0.3205 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 0.9696 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1866 -0.6424 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -0.7520 -0.0406 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9422 -2.0174 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 0.0158 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -2.8065 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 -2.0197 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4890 -0.1439 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -3.2962 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 -4.0009 -1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0504 -2.8986 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5721 -1.0227 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3530 -2.4001 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6755 -0.2472 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4876 -0.8182 1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 2.0818 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 0.7065 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.1238 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 1.9816 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 3.1728 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 3.9555 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 2.2656 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7615 1.1329 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 2.3544 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 1.1717 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 3.0266 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 3.7021 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 4.8452 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 0.6135 -2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 0.6215 -3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -0.5266 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 3.7212 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 3.0487 -2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 3.1839 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 -1.0423 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 0.1758 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 -1.7285 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -2.6882 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 0.9700 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 0.2875 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 -2.1621 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6788 0.9262 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -3.9227 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 -2.4595 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 -3.8885 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 -3.6680 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -4.5507 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -4.6972 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 -3.9747 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5862 -0.6347 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1964 -3.0843 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6613 -0.2760 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -0.8602 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8570 0.7861 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3489 -1.4114 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5799 0.1823 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -1.3059 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 47 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 55 1 0 0 0 0 8 24 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 38 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 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 31 32 2 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 50914144 > 1.2 > 1 107 128 104 146 97 74 96 76 83 20 68 67 50 101 81 28 131 29 77 142 124 55 47 114 63 75 21 52 117 139 121 69 127 106 100 73 51 105 119 59 13 92 62 141 72 103 31 54 136 9 91 90 25 19 33 122 143 111 147 23 60 144 125 115 34 41 12 66 32 94 65 113 14 110 84 37 116 98 78 134 102 48 87 138 49 140 135 18 38 109 123 95 11 120 129 30 56 130 70 82 44 85 118 137 40 108 17 27 57 22 132 112 53 2 126 61 71 36 7 35 46 79 24 133 145 58 4 93 64 26 45 15 39 80 42 6 99 5 89 10 86 16 8 3 88 43 > 33 1 -0.18 10 0.27 12 0.06 13 0.27 14 0.3 15 0.33 16 0.27 19 0.57 2 -0.57 20 0.57 21 0.12 22 0.3 24 0.27 26 0.18 27 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.27 34 0.27 4 -0.81 47 0.36 5 -0.9 55 0.37 6 -0.48 61 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 -0.81 9 0.27 > 11.2 > 12 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 donor 1 8 cation 3 10 17 18 hydrophobe 3 25 28 29 hydrophobe 6 21 26 27 30 31 32 rings 6 4 6 10 14 15 19 rings 6 5 9 11 12 13 16 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0308E36000000001 > 100.8852 > 60.895 > 11135609 12 18410851083851970972 117089 54 17985279481999464030 11828532 37 17823147889579775547 11963148 33 18409441463292255346 12107183 9 18270978843188388401 12202916 173 18335139817361041898 13533116 47 18200316640579080065 13673619 4 18260547844277560613 13690498 29 18040146318894518125 14068700 675 18410014359730259201 14556957 393 14851884721223446375 14739800 52 11023841522211584069 15352257 5 18410293614034433886 15361156 5 18040443213083396053 18608769 82 18410009957504584838 20691028 202 10015565217456396674 21623969 137 18341895161088217902 23559900 14 18265330801932198457 23569943 247 18186798085366061827 2747138 104 18272930510618584184 3737641 26 17915744172483547494 3886686 26 17483136855352373945 404807 14 18196947569701336619 437815 12 18408325510217829873 439807 62 18113616789737326114 5309563 4 18340773658631592404 636775 8 18411424986794787190 7970288 3 18412830170163857327 9831232 110 18408889542571419479 > 664.93 21.2 4.52 1.57 12.42 0.55 0.35 16.87 -3.7 0.36 1.11 0.07 -0.07 2.51 > 1356.962 > 385.8 > 2 5 10 $$$$