25775311 -OEChem-03282405583D 57 59 0 1 0 0 0 0 0999 V2000 1.2175 2.5418 0.1804 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 3.1626 -0.8390 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 1.5721 -0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -2.2740 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -1.7329 1.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 1.1018 0.7625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 1.6710 0.8306 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 0.4161 -0.0322 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8407 -0.4564 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 -0.3522 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 0.3971 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 1.7656 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 2.5043 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -0.0207 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 0.5299 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 -1.6158 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 1.0465 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -1.3826 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 1.9329 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 0.6470 1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -3.6629 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9427 -0.6782 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1141 -0.5547 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -4.4687 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4133 -0.7346 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -0.2609 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4963 -0.6206 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9806 -0.1468 -2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2800 -0.3267 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 0.7616 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -1.2322 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 -0.9371 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 -0.6456 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 3.2628 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 2.9912 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 0.8882 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4744 1.4018 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4570 -0.0283 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -1.3869 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4854 -2.1038 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -2.3509 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 0.2445 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 2.2550 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 1.0380 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 0.5071 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 -1.0865 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 -1.4163 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -3.9677 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 -3.8245 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 -4.1606 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -4.2981 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -5.5377 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 -0.9620 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -0.1225 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5080 -0.7602 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 0.0813 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1232 -0.2379 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 18 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 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 15 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 25775311 > 1 > 1 82 93 81 136 96 105 28 20 107 73 32 115 55 150 50 143 27 79 166 119 168 100 132 130 106 34 117 52 144 54 124 15 94 40 61 141 135 152 76 97 129 145 114 102 155 118 153 63 85 108 159 116 51 157 120 21 126 133 92 66 39 167 165 148 12 161 131 33 48 77 151 163 113 62 104 88 78 30 154 140 128 111 24 127 64 98 123 68 80 5 26 22 164 72 158 29 134 65 90 112 125 4 59 83 162 138 75 23 3 45 49 44 36 38 103 110 149 57 156 121 91 43 84 7 95 69 71 31 46 109 60 137 122 87 101 70 8 42 89 86 25 99 147 146 37 47 9 160 11 56 58 67 142 53 18 35 13 10 19 139 41 17 6 2 74 16 14 > 32 1 -0.08 11 -0.18 12 -0.14 13 0.46 14 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.3 21 0.28 22 0.14 23 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.43 42 0.37 43 0.37 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.49 7 -0.73 8 0.28 9 0.18 > 10.8 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 10 15 16 hydrophobe 5 1 11 12 14 17 rings 6 23 25 26 27 28 29 rings 6 3 8 9 11 12 13 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 01894CCF00000001 > 77.9668 > 45.767 > 10763959 59 17167865300522723380 11135926 11 18411702097673735811 11227688 84 18197772202989392532 11719270 70 18411415111858417074 11991303 11 17822580537147829106 13402501 40 17967528008892453637 13862211 1 18409733928925849976 14068700 675 17346317137691861953 14840074 17 18273215335622085709 15131766 46 15504650662136232252 15183329 4 18130791182838153998 15537594 2 18060414734122118255 18681886 176 18410290341728557112 20028762 73 18273497879597513398 21033650 10 16298381324131921941 21054139 6 18272931622039037622 21344244 246 18340489959400652902 23559900 14 18264767839194160665 23569917 315 18341899529244992734 335352 9 18409739474293047132 4098825 35 18113893811555780349 4325135 7 18201722855267490797 484989 97 18264778833671842522 5969126 39 18410289199394155469 59755656 215 18186517696108370363 > 576.94 19.25 3.66 1.28 9.42 2.59 -0.12 3.3 -5.86 -3.46 -0.66 2.15 0.06 -0.29 > 1183.769 > 335.2 > 2 5 10 $$$$