3034764 -OEChem-04262405383D 49 49 0 1 0 0 0 0 0999 V2000 -0.8180 1.2307 0.0139 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 2.3602 -0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -1.8501 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 0.2680 0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 1.1998 2.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 2.3166 -0.7393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 2.6138 1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 -2.3175 0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 0.1123 0.8995 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 -0.1878 -0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 0.1762 0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1730 0.9502 -1.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2073 -1.2281 -0.2338 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6447 0.5176 -1.2909 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9860 -2.1139 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 0.3024 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 0.8872 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 1.5011 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -3.2412 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 -2.7161 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 0.3235 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 0.4552 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9393 1.8980 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 -1.5253 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -1.9328 -2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 0.7158 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -1.1762 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 -0.4401 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 0.0035 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -1.5305 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 1.7228 -3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5477 1.0865 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 2.4425 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 2.5829 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -3.9297 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -2.8427 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -3.8221 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 -3.2880 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -1.9979 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -3.4238 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -2.6938 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 0.7053 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -0.7308 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -0.0623 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 0.3706 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 3.2472 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -3.0199 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 -1.4650 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 -1.6226 -2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 3034764 > 1 > 1 261 17 234 121 66 244 48 9 144 280 46 218 199 224 250 45 158 74 137 27 188 208 165 213 107 235 222 98 106 230 97 90 114 172 212 91 88 150 170 64 128 226 81 264 279 179 36 159 148 21 62 210 130 85 278 171 3 113 57 96 163 187 12 227 257 40 202 53 237 135 34 249 228 154 153 201 239 52 247 205 25 39 209 31 241 99 105 131 54 70 11 24 272 43 204 152 189 61 16 133 214 59 262 68 72 82 83 129 183 80 251 270 139 50 145 147 29 146 169 122 8 58 260 95 254 102 124 23 20 86 94 215 196 266 246 100 35 119 256 173 156 125 18 65 271 28 198 132 167 101 184 191 259 166 49 47 243 84 245 30 73 41 19 32 206 77 155 225 63 5 248 275 75 117 216 79 42 151 197 182 120 195 255 104 277 78 136 276 134 138 60 164 185 252 141 10 115 15 200 7 103 273 6 238 193 22 157 192 143 26 281 13 217 174 109 221 180 177 123 149 2 69 168 140 242 71 219 207 253 231 267 186 87 269 44 142 108 161 116 67 211 51 181 55 56 220 162 265 110 118 263 33 126 4 194 127 203 38 160 223 76 233 89 229 236 176 190 111 14 240 37 175 274 258 92 178 232 93 268 112 > 26 1 -0.37 10 -0.73 11 0.36 12 0.28 13 0.28 14 0.06 16 0.57 17 0.65 2 -0.68 21 0.23 22 0.36 23 0.66 24 0.57 25 0.06 29 0.37 3 -0.68 34 0.4 4 -0.57 41 0.4 45 0.37 46 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.57 9 -0.73 > 9.8 > 13 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 15 19 20 hydrophobe 3 6 7 23 anion 5 9 11 12 14 16 rings > 25 > 4 > 1 > 0 > 0 > 0 > 1 > 6 > 002E4E8C00000001 > 68.2283 > 66.037 > 10616163 171 18413671314319301831 121448 382 18341898519040448075 12553582 1 18129372869300833415 13004483 165 16961241484506283594 13134695 92 16877653553036114556 13544653 18 13398641523799677164 14251751 93 18273219715987522167 14251757 17 17131289994357658007 14787075 74 18059007423304475760 15537594 2 18342181081329835955 17349148 13 18409727395805917058 20511986 3 18266159674336981745 21033648 144 17023752354287712772 21421861 104 17973730168742001792 21709351 56 18335138691583289588 22393880 68 18343298163009313469 23402539 116 18335419063006514972 23559900 14 17986958449271152878 2838139 119 17822868579757166540 2871803 45 18199174256687858487 5048184 11 18337957792521193961 633830 44 18188226333136122830 > 467.29 9.91 3.23 1.79 3.42 1.56 -0.46 -2.67 -3.28 1.74 0.44 0.12 0.08 -2.78 > 938.674 > 277 > 2 5 10 $$$$