6433714 -OEChem-04262416013D 27 26 0 1 0 0 0 0 0999 V2000 0.6550 -2.3864 0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 1.3602 0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 -0.3534 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -0.2986 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 0.3503 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -1.0320 0.3509 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8375 0.2792 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 1.0528 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -0.4364 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 0.4944 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 0.9700 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 0.1114 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 -1.3974 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 0.7467 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -0.7645 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 -0.0972 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 1.4015 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 -1.0820 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 -0.7668 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 0.6914 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 0.6484 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 2.1105 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 0.9876 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -0.7876 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 -2.7692 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 0.8688 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 0.9635 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 6433714 > 0.6 > 5 213 254 46 74 83 204 344 184 288 136 13 26 282 274 233 88 266 280 95 222 167 328 210 336 42 187 16 67 324 232 311 218 121 327 94 119 319 347 145 317 63 68 338 43 255 160 70 37 258 350 334 181 277 36 179 186 318 71 330 175 290 21 221 22 345 298 289 241 41 331 284 79 14 62 321 100 124 120 293 31 226 309 25 169 310 134 286 103 50 138 291 18 20 285 348 325 296 262 329 114 162 76 308 200 248 39 216 48 35 96 123 256 230 246 257 4 56 150 340 90 33 339 264 135 61 278 30 198 304 165 259 155 287 349 143 190 105 101 223 244 38 353 117 111 89 212 147 313 66 243 351 180 77 276 15 128 176 235 156 104 137 332 234 219 231 303 192 133 140 215 178 78 151 91 182 252 158 11 202 152 191 225 127 273 72 58 249 242 281 177 12 126 85 171 307 211 148 47 157 207 201 17 54 116 279 159 65 299 352 253 297 295 129 260 203 283 99 81 53 2 196 238 132 270 40 305 294 306 97 32 27 341 271 75 131 268 189 102 337 8 267 29 209 115 275 220 55 44 139 227 224 1 314 142 214 263 98 197 343 51 245 108 240 316 269 153 23 199 342 112 168 34 261 208 161 265 302 92 49 292 323 64 141 82 9 229 154 194 170 107 28 149 86 322 185 326 205 122 301 60 174 118 333 19 106 130 236 84 146 183 346 110 80 24 272 237 10 228 109 188 125 173 172 57 144 195 113 73 163 335 45 247 6 164 300 193 59 239 3 93 250 206 251 69 87 7 166 217 52 315 312 320 > 10 1 -0.68 10 -0.14 11 0.5 2 -0.57 24 0.15 25 0.4 26 0.15 27 0.06 6 0.42 9 -0.29 > 6 > 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 8 hydrophobe 4 3 4 5 7 hydrophobe > 11 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 00622BB200000005 > 9.7625 > 25.372 > 11715629 250 18261671468157288917 12032990 46 9007070058009206608 12616999 72 16487254348580675837 14123255 52 18411979165675955469 14251718 22 17988918999221263997 14366163 111 17346883334249967249 14897335 6 18408602569540840243 15061688 2 18200027473331707832 15775835 57 18411416232607030180 170605 34 18343585131154185318 177051 138 8502367828607774589 17834072 32 18192156108095998380 18186145 218 18200331977463993678 18342897 55 18413384337299503159 20281407 28 12679467465008929711 20606313 2 18201720677993670664 20645477 70 17988084379200620903 20724930 31 9871752382124373868 20724930 37 16443062798654039937 20820808 20 18343021081678573867 20871999 31 17059764629068291783 21119208 17 16487259889036096988 21293036 1 16774079583152732373 21499 59 18411697707689417799 23402539 116 18272080643358096604 23402655 69 17632860811018408241 23590187 173 18412260627462250785 328317 168 18340766034991061813 42 15 12612752406734581093 449060 62 18187089429333183101 7364860 26 18267303136333754346 94968 8 11383832662399679100 > 214.64 8.43 1.49 0.92 6.73 0.68 -0.08 -5.35 -0.26 -0.92 0.13 -0.27 -0.02 0.2 > 394.585 > 135.5 > 2 5 10 $$$$