15596445 -OEChem-09042104493D 45 46 0 0 0 0 0 0 0999 V2000 2.9996 1.6426 -1.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 1.8930 0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 -0.4850 1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 0.9156 -0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 3.2931 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 2.0767 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 3.0263 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 3.6788 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -4.0375 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -3.6129 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -1.2795 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 0.6621 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 0.8051 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 -0.2725 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -0.3779 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -2.8840 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -2.4073 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -2.5210 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -1.1466 1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -0.0841 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 -1.3045 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 2.4193 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 4.1324 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 1.8445 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 2.2953 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 2.2355 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 2.7281 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 3.9309 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 2.9225 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 3.8301 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 4.6181 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 0.9718 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 -4.8321 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -4.4644 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 -3.2983 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -4.4760 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -0.4366 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 -2.4710 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -2.8726 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 -2.7700 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -1.8606 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 0.0318 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 -1.0499 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 2.4454 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 3.4430 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 15596445 > 0.8 > 1 149 12 231 199 152 14 22 57 126 230 106 128 75 71 50 216 94 155 137 201 182 65 217 153 25 41 52 234 121 172 162 7 209 115 29 123 27 63 183 178 112 146 34 37 140 200 160 11 28 54 235 177 173 98 215 59 93 4 32 161 156 85 176 31 130 180 207 40 36 13 198 110 6 157 214 134 193 185 212 9 105 136 164 74 47 109 90 64 228 35 81 147 236 48 15 2 72 189 43 86 56 117 10 77 194 61 70 113 142 139 138 16 187 87 30 227 166 76 58 171 21 222 221 141 205 66 78 114 127 46 213 95 165 45 18 159 116 191 196 204 174 120 26 148 92 49 99 24 73 131 111 88 211 233 20 223 80 206 154 67 218 151 129 42 44 119 135 103 169 104 195 158 203 225 224 122 144 145 237 60 68 133 220 89 53 55 167 143 229 170 179 69 186 150 202 226 190 107 82 210 101 219 38 239 8 108 23 192 208 84 175 100 39 91 168 125 96 232 132 184 79 197 181 19 102 5 238 51 17 188 33 163 83 97 124 3 62 118 > 27 1 -0.36 10 0.14 11 0.03 12 0.08 13 0.08 14 0.62 15 -0.15 16 -0.29 17 -0.18 18 -0.29 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 0.56 3 -0.57 32 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 6 0.3 9 0.14 > 8.6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 5 7 8 hydrophobe 4 9 10 16 18 hydrophobe 5 1 2 12 13 22 rings 6 11 12 13 15 19 20 rings > 22 > 0 > 0 > 2 > 0 > 0 > 1 > 2 > 00EDFB9D00000001 > 37.1381 > 40.751 > 10087517 78 17837205249215485048 10498660 4 18341894138332139319 10670039 82 18339370750714487476 10871710 139 18341332309797874655 11059048 146 17984440550057897801 11211813 163 18265636393572068612 11370993 70 18195800778603645505 12100795 323 18190176789460044365 12107183 9 18265034861548047634 12156800 1 14825226138284904243 12788726 201 18193559097400762719 12978246 48 18409166593331128745 14251764 38 18120652431974310245 14466204 15 17617936933330985491 14468879 13 18263933146585438467 14950920 106 17458060473550617163 15003188 8 17976238163149203417 151778 21 18124889953813753065 15961568 22 17046812600772860776 17818456 19 18339911697867417082 17921350 177 17173757359770639916 20567600 299 17190374202013248649 20621476 13 17616807735099827397 20715895 44 17903343824274161445 21860390 5 17192064160086261343 21864079 5 18408888438174149255 22749437 52 18194959643629167681 38570 142 17387717100636034804 5048184 11 18411984650101376397 54672768 99 18196372511490809083 550186 7 18056213581506576084 5895379 119 18339639070565053130 7808743 9 18341053037711728986 > 430.16 9.32 5.6 1.31 1.37 1.27 -0.12 -8.18 -1.03 -4.36 1.68 0.5 -0.26 -1.17 > 888.148 > 246.8 > 2 5 10 $$$$