5471349 -OEChem-05082414103D 47 49 0 0 0 0 0 0 0999 V2000 0.1394 1.0296 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 -3.3498 -0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -0.2725 -0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 1.2590 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 0.0884 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.2172 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 2.4697 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 0.4019 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 1.9858 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -2.1515 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 1.3370 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -0.5773 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 1.8141 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 -1.8837 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 2.2280 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -1.9012 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 1.7328 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 0.4047 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 1.2089 -2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -3.1877 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -0.9338 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 2.0080 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 0.9930 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -1.7008 2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 -1.7854 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 3.1259 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 3.0926 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4996 0.8167 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 1.7859 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 2.7139 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 1.2625 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -2.6381 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 2.8051 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -1.5034 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 2.5051 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 0.8992 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 1.4650 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 0.1334 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 1.4341 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -4.0623 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 2.9981 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -2.2405 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -1.0496 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 -2.4275 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -2.5207 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2827 -1.2236 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -2.3268 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 5471349 > 0.8 > 1 250 212 242 126 122 87 208 207 211 177 32 305 271 55 376 142 224 89 183 24 314 17 239 332 333 16 229 225 118 293 343 331 280 361 69 362 375 165 286 25 363 49 161 354 259 36 145 260 77 18 143 59 205 277 327 309 214 194 258 6 353 3 221 282 206 257 147 262 297 21 162 216 316 31 156 392 12 234 365 249 38 397 219 33 48 266 275 63 127 116 248 30 150 310 191 292 344 350 51 345 174 317 202 120 110 386 193 220 268 302 41 374 381 74 298 57 112 168 76 265 133 130 185 164 296 105 43 339 195 15 8 228 372 131 27 387 241 356 72 276 140 378 88 44 393 197 357 125 231 227 172 181 123 218 14 358 163 78 244 379 65 83 96 328 178 46 385 247 210 391 138 84 308 182 368 9 252 111 299 238 189 45 315 109 349 213 245 108 232 47 383 22 209 79 236 155 149 204 29 279 348 73 394 230 136 263 388 5 291 222 129 152 355 160 61 4 398 26 85 217 351 137 67 28 261 256 153 95 401 10 389 255 186 39 336 400 288 198 274 141 301 93 171 382 284 395 101 192 104 97 203 98 347 107 94 158 246 121 338 37 329 237 326 187 304 90 367 278 307 352 34 175 295 325 399 103 272 144 337 201 319 102 50 269 380 342 115 303 2 366 134 176 81 148 114 215 240 199 58 196 283 99 124 166 243 7 377 151 287 264 318 267 75 254 330 11 273 154 128 113 173 324 390 42 52 20 13 346 373 86 188 19 371 289 135 40 369 56 80 226 100 396 53 159 23 294 321 146 139 70 170 184 157 341 320 35 251 360 306 235 384 66 323 313 82 311 200 335 62 281 190 233 64 270 322 71 117 60 68 334 364 91 54 359 132 340 370 312 179 119 167 106 290 253 285 300 92 169 223 180 > 31 1 -0.36 10 0.14 11 0.14 12 0.08 13 0.42 14 -0.15 15 -0.29 16 -0.15 17 -0.18 18 -0.29 19 0.14 2 -0.28 20 -0.01 21 -0.28 22 -0.14 23 0.71 24 0.14 25 0.14 3 -0.23 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 5 0.08 7 0.14 8 0.03 9 -0.28 > 6 > 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 4 acceptor 3 21 24 25 hydrophobe 4 7 9 11 18 hydrophobe 5 2 6 10 16 20 rings 6 3 8 12 17 22 23 rings 6 5 6 8 10 12 14 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00537C7500000001 > 58.1126 > 45.822 > 10675989 125 17107042228877999965 11370993 144 18197792007537099361 11488393 25 17773047358059665726 11552529 35 18060698403895493659 12422481 6 18261111910826922520 12596602 18 16558739153385756313 12730499 353 18339927017672636336 13034934 17 18411138082145990643 13402501 40 18408044013924168163 13911882 115 18410865347327591003 14790565 3 18267869560978716356 17349148 13 13262686898103427645 17913733 40 18202281407364136554 17980427 23 17530975699691006437 19591789 44 18412823611732796669 21033648 29 18270951440394992368 21623969 137 18412829079221110673 21673915 165 18412544323474668967 221490 88 18195811769214128302 22182313 1 18410864243721553630 23557571 272 17459475442480045189 23559900 14 17977380534466889123 338550 245 18335987566168151052 350125 39 18411984685046722744 392239 28 18413393128939438977 4073 2 18334017155447719585 474229 33 18410574002342038768 484989 97 18339938021838168134 5104073 3 18335702676449399025 6442390 28 18411138047818218774 9709674 26 18123187905698050661 > 491.01 12.58 3.56 1.19 1.07 1.59 -0.04 -4.39 -2.64 -0.92 0.64 -1.49 0.11 2.07 > 1047.051 > 274.7 > 2 5 10 $$$$