10001761 -OEChem-03292410203D 42 43 0 0 0 0 0 0 0999 V2000 6.6898 0.1757 -0.7424 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 2.4556 0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -2.2735 0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 1.9385 -0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 -0.1792 0.3394 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 0.0591 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -0.1746 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 0.0886 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -0.4042 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 1.2862 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 -0.4260 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -1.1000 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 -1.0906 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 1.2957 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 0.1072 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8243 0.7470 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 -1.6369 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1663 0.7089 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9985 -1.6749 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7533 -0.5021 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 3.6327 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -3.0332 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 -0.7316 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 0.9934 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -1.1336 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 0.6089 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 0.7161 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 -1.3606 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.3605 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -2.0352 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 2.2002 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 -2.5586 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7663 1.6149 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 -2.6176 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7980 -0.5319 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 3.8626 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 4.4656 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 3.5778 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 2.6372 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 -3.7932 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 -2.4088 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -3.5365 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 10001761 > 0.8 > 1 93 47 124 98 81 36 16 30 77 80 50 145 113 7 52 119 14 129 19 89 127 58 33 102 45 140 54 103 25 118 6 53 65 87 26 108 73 2 94 105 64 63 88 109 12 134 32 99 106 115 95 97 34 121 3 24 100 137 10 42 49 37 59 143 28 136 62 21 82 61 101 112 111 40 142 138 116 104 23 9 41 75 144 133 38 18 11 46 57 139 39 110 141 56 85 27 96 84 78 76 91 4 86 71 60 22 79 122 35 135 68 44 128 20 74 15 8 70 31 90 146 123 66 48 17 51 117 126 130 69 125 114 132 5 43 55 131 120 107 83 29 92 13 72 67 > 30 1 -0.08 10 0.08 11 -0.14 12 -0.15 13 0.08 14 -0.15 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.28 27 0.36 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.45 4 -0.53 5 -0.9 6 0.14 7 0.27 8 -0.14 9 0.41 > 7 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 11 16 17 18 19 20 rings 6 8 10 12 13 14 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00989D6100000001 > 71.9975 > 40.595 > 10595046 47 18268991050291665097 10673678 19 17751378376853148412 11524674 6 16917349260389753799 11796584 16 16988839497331074350 12107183 9 17758950425369756185 12616971 3 17846212302287896285 12730499 353 18187930629122632178 13167823 11 18410005563963953003 13533116 47 17988924448928581738 13668630 136 17704080611239198518 14170010 4 18410854408626526744 14341114 176 18408605868592467361 14933364 13 18407761443451254373 15183329 4 18412826867418227441 15537594 2 17775281668766261694 17844677 252 18410296917402211865 20645477 70 18410292497796728138 21267235 1 18409735088387749521 220451 1 17918274268265298071 221357 26 18334855008856264404 23536379 177 18410855451944532771 23559900 14 18410849984509089889 3004659 81 18202846569273194194 4073 2 18041283286884538491 4214541 1 18409444783153366145 46194498 28 18040154037435740820 465052 167 18273498957586883918 5281201 14 18335699455308530293 > 442.1 19.01 2.76 0.88 16.38 0.93 0.03 -4.75 2.59 -3.37 0.35 -0.33 -0.1 0.75 > 904.433 > 260.2 > 2 5 10 $$$$