18688993 -OEChem-09042102013D 50 50 0 1 0 0 0 0 0999 V2000 1.2006 -0.0668 0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 2.0466 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 0.7471 -1.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -1.4054 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 0.9977 -1.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -2.2593 2.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 0.7061 -0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4512 -0.7525 -0.0989 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5150 1.4952 -0.7444 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3450 -0.8268 0.9627 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4965 1.3202 0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8846 -2.2628 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 1.9245 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 2.7089 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 2.2524 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 0.8119 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -0.0352 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 3.2085 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 -1.4632 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 -2.5834 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -3.9363 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -2.6274 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 1.1641 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 -1.2720 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 2.5512 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -0.4285 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 1.7291 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 -2.6842 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 -2.9031 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 0.3897 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 -2.3632 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 0.1276 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 0.8716 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 2.3362 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 -3.1799 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 3.7739 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 0.7913 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 0.3473 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 0.0412 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 0.3899 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0134 3.2231 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6255 2.9003 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 4.2344 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8345 -1.5748 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 -4.5243 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 -3.8689 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -4.4807 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 -1.6450 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -3.1489 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -3.1718 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 18688993 > 1.2 > 1 231 425 216 123 109 427 351 291 115 172 399 373 2 58 241 63 209 35 114 268 355 420 167 131 314 304 53 153 125 409 107 385 278 91 337 196 263 177 132 176 51 188 211 246 49 322 303 248 26 413 261 129 386 243 250 200 130 46 146 88 375 319 230 311 85 341 138 318 229 391 36 349 40 12 332 333 381 397 28 296 173 247 348 201 194 306 401 405 372 71 309 267 400 219 67 62 416 347 184 301 234 366 42 249 411 404 162 4 189 293 99 237 95 275 190 197 8 104 283 7 365 19 9 387 174 324 56 80 27 64 72 31 10 422 105 122 24 396 121 77 41 110 282 352 281 258 90 20 212 384 305 417 290 126 208 321 168 415 48 329 262 3 134 17 308 272 395 116 286 32 175 6 227 378 187 33 178 330 388 264 210 226 55 344 68 5 144 312 350 342 240 44 215 38 374 360 302 232 270 289 414 340 112 287 30 254 361 111 18 343 156 192 259 323 50 120 244 11 86 76 93 380 154 185 23 257 336 70 61 346 97 356 74 362 117 242 101 118 298 98 353 34 150 145 22 419 202 140 147 45 59 315 398 152 428 87 369 207 327 151 403 383 394 158 113 180 94 206 149 320 266 14 218 424 106 300 251 217 195 407 295 271 183 142 81 141 127 69 181 307 54 279 37 255 171 274 412 235 73 292 214 239 213 199 297 47 345 108 103 245 136 376 75 186 418 143 65 21 221 204 359 79 135 256 325 357 157 382 265 236 339 13 139 15 288 220 205 228 124 377 363 260 354 224 390 367 193 313 78 82 294 66 89 280 389 16 84 406 137 52 223 128 284 191 163 169 161 277 310 328 60 393 276 198 317 423 39 102 170 269 233 421 370 426 96 392 252 159 299 164 43 155 408 133 25 83 285 335 410 119 364 29 379 160 92 57 358 331 182 368 100 253 402 371 165 273 166 225 338 334 148 203 238 222 326 179 316 > 28 1 -0.56 10 0.28 11 0.56 12 0.28 13 0.42 14 -0.29 15 -0.28 16 0.14 17 0.14 18 0.14 19 -0.29 2 -0.56 20 -0.28 21 0.14 22 0.14 3 -0.68 30 0.4 31 0.4 32 0.4 35 0.4 36 0.15 4 -0.68 44 0.15 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 > 8.2 > 14 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 20 21 22 hydrophobe 4 15 16 17 19 hydrophobe 6 1 7 8 9 10 11 rings > 22 > 0 > 5 > 1 > 0 > 0 > 1 > 1 > 011D2BE100000001 > 42.7794 > 71.116 > 10616163 171 18413389834731073871 10759866 29 18334861562928476005 107951 10 17750805338010849697 114674 6 17402035099750802611 12293681 4 18120937475816071602 12553582 1 18268985552817987387 12990986 174 18270394009511001227 13631057 29 18270401736152164996 13726171 33 17915485949542834449 138480 1 16540179036284093725 14117953 113 17473249982091327975 14251751 93 18411984650185954463 14251757 17 17701565955279769894 14251757 5 18271814518499465365 14289585 56 17314516924706146166 14931854 50 18190455146142941631 16752209 62 18272356556568202853 17093844 170 17913772713100337414 17909252 39 18128825312220011658 19026451 147 16977830297692533799 20291156 8 18197495340991887703 21315764 21 17173165921758307927 21634736 98 18267022941162092620 221357 26 18193837278417638767 23559900 14 18131064897189126200 23598288 3 18408888417316303067 23598291 2 18261387819494466599 > 417.53 9.19 4.45 1.39 2.13 1.66 -0.06 1 2.07 -6.33 -0.19 0.97 0.42 -2.21 > 819.484 > 248.1 > 2 5 10 $$$$