51578765 -OEChem-05211315103D 52 53 0 1 0 0 0 0 0999 V2000 -2.3775 -3.0483 -0.0280 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 0.4855 -1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -1.3148 1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 2.6913 -0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9469 1.6384 0.7229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 -0.9015 -0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 1.3511 0.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -0.8504 -0.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 -0.5676 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3084 0.4702 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 2.4009 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -1.5478 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 -1.7993 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -1.2523 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 1.9442 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -1.8817 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 -1.3481 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -0.5747 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7090 1.4590 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -3.1442 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 0.7004 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -1.1029 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7957 1.4472 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8159 0.9190 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6828 -0.3560 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 3.1571 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9411 1.0254 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -0.1324 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -0.9023 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 3.2330 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 2.7510 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -2.3824 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -0.6715 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 -2.5477 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 -1.5386 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 -2.2686 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 1.2535 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3815 1.1358 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 2.7776 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7726 1.2023 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1615 0.5659 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5728 2.2357 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 -4.0890 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 1.0669 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -2.0760 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4312 -0.8266 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 3.2574 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 2.5393 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 4.1614 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3463 0.1207 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5716 0.8426 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7697 1.7360 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 51578765 > 1 > 4 88 106 86 59 80 123 84 33 146 140 38 117 77 79 101 71 26 85 21 126 61 11 124 10 54 112 47 110 16 97 116 96 35 45 43 139 69 90 64 127 119 73 75 104 122 103 145 144 56 32 118 128 31 91 23 94 18 25 141 107 12 99 19 108 14 137 51 24 39 109 135 100 22 92 143 129 65 55 105 50 121 95 30 138 76 3 17 28 36 1 57 120 78 81 58 8 62 115 52 134 98 15 60 87 34 40 27 44 42 102 37 49 6 68 7 74 20 114 41 66 70 9 63 5 53 93 13 82 83 136 131 29 46 111 132 89 125 2 130 113 72 133 48 142 67 > 30 1 -0.08 10 0.57 11 0.3 12 0.24 14 0.57 16 0.05 17 0.33 18 0.05 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 29 0.37 3 -0.57 37 0.37 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.73 7 -0.73 8 -0.57 9 0.36 > 11 > 10 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 16 17 20 rings 6 18 21 22 23 24 25 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0313078D00000004 > 68.0132 > 50.752 > 521.08 24.61 3.47 1.28 29.45 0.07 -0.01 22.83 9.96 -1.25 -0.84 -0.34 0.44 1.1 > 1066.466 > 304.7 > 2 5 10 $$$$