181580 -OEChem-12171808073D 38 38 0 1 0 0 0 0 0999 V2000 1.7408 -0.5998 -1.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -0.6084 0.2149 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2633 -0.7969 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 -0.1447 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 0.5033 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -1.8654 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 1.2343 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 0.9205 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -1.8001 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 2.3333 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 -3.0005 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 -0.8082 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 -0.1486 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 1.0924 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7322 1.6334 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 2.0554 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 0.1919 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 -1.1328 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -1.5729 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 -0.9700 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 0.2532 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 1.1736 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 0.2650 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 1.4567 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -1.4966 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 -2.7727 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 3.0932 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2897 1.9329 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4105 2.8300 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -3.9075 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -3.0642 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -0.7462 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 1.9153 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 0.9024 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 2.5187 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 2.1277 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 3.0530 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 1.7828 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 181580 > 0.6 > 1 136 405 435 26 310 369 443 338 54 380 123 165 208 402 88 191 444 67 418 403 326 458 386 47 188 384 70 146 29 445 118 322 449 315 373 33 151 112 460 438 172 363 357 59 113 419 41 96 97 401 289 220 270 246 210 138 178 318 39 8 462 367 261 227 230 271 371 45 423 304 412 78 66 461 243 218 456 115 328 255 187 319 364 340 157 185 387 20 292 272 436 415 94 184 143 317 409 307 48 454 221 442 37 84 278 452 200 429 180 330 196 439 79 205 251 122 354 327 152 267 306 160 87 129 308 193 239 238 314 80 198 233 150 51 344 355 336 349 212 69 159 375 68 217 280 173 223 61 266 214 410 434 194 297 348 11 450 124 5 290 81 228 356 365 170 104 216 374 203 378 58 282 406 30 241 50 38 404 279 44 309 334 383 106 413 277 107 391 7 259 21 224 372 99 141 100 368 268 121 399 190 202 283 83 390 40 274 98 65 95 431 186 376 242 437 56 252 303 195 182 329 181 73 145 140 117 82 102 126 35 236 382 24 231 258 154 111 183 49 416 313 176 116 128 312 350 286 10 207 192 347 155 234 36 441 446 294 93 265 263 430 284 156 262 281 209 166 174 361 250 86 213 211 248 2 432 440 332 232 257 427 343 360 333 120 110 273 12 139 204 158 9 244 379 247 455 320 293 32 72 130 162 311 137 296 337 345 285 28 168 119 346 25 23 335 447 394 14 425 421 132 422 189 226 324 457 142 301 385 370 42 260 17 103 298 359 171 339 74 199 395 133 177 426 275 175 392 215 89 299 407 269 256 16 131 85 6 353 77 342 352 46 424 414 295 91 64 411 167 341 351 63 362 76 288 305 229 22 451 52 222 302 135 108 388 397 287 71 235 27 161 206 109 164 92 408 325 34 358 381 393 15 453 31 428 149 253 43 249 3 4 448 245 127 240 90 101 237 276 75 331 291 321 197 105 201 179 396 433 18 400 148 55 144 125 225 389 13 219 134 420 19 300 316 53 459 62 153 57 163 60 254 323 114 169 366 377 147 264 417 398 > 19 1 -0.57 10 0.14 11 -0.3 12 0.49 13 -0.14 14 -0.28 15 0.14 16 0.14 2 0.14 24 0.15 30 0.15 31 0.15 32 0.15 4 0.14 5 0.14 6 -0.28 7 -0.28 8 -0.29 9 0.2 > 4.8 > 4 1 1 acceptor 1 11 hydrophobe 3 14 15 16 hydrophobe 6 2 3 4 5 7 8 rings > 16 > 1 > 0 > 0 > 0 > 0 > 1 > 13 > 0002C54C00000001 > 20.6932 > 20.297 > 10618630 7 9223230749805902394 10764073 3 11188885811011799367 10968037 57 10809336711605540889 11127187 94 11311786063514672827 11132069 177 17749678402663129053 11137873 295 10231753392558434345 12006461 19 7853570231761135264 12173636 292 18341894125426151583 122479 349 18334859428403674034 12633257 1 16153716418020963033 12824470 246 13264121872800292689 13134695 92 17688587165217242166 13583140 156 17095510825106608489 14026960 21 18261119556069188945 14123255 52 18412543197665898648 14142880 1 18262789778672075719 14251710 61 8718825396706838128 14251731 5 8934995988318858960 14252887 29 8862357822076493150 14957384 54 18041546023177424984 15239191 94 7853855000988415472 15342168 16 18409452470744204869 1741750 31 18341610447168134802 17834072 32 18337673117673119564 1798214 55 18411420600699929784 18186145 218 18200889382604203302 18219364 16 18260824903895690861 19765921 60 18201711834597797603 20304884 271 18269835466320580656 20621476 13 17757257189794904405 20645477 56 18129110094252799674 20871998 22 8862645898544739343 20871999 31 12319464293858010394 21041028 32 17255114550041873086 21475661 188 17825102606727194085 21524375 3 18410290332700655242 21618674 25 18262236604370304905 21713013 43 11887671762557424249 21731228 192 18113616780984108362 21731516 1 8502375559290561442 22182937 141 18341614883658225216 23403322 49 9871476412968838544 23500284 214 18408884044533069936 23557571 272 18058174010622874662 23558518 356 18334573602884419226 23559900 14 17170409407405236187 27216 239 18261956357263539889 4072396 5 14635443620171744273 43658 37 18341045233835409761 474 4 18268144271455730433 49207404 50 18041860436257887283 4921388 177 15123233289988498397 633830 44 17630906905978244763 7808743 9 18191599742422237940 81228 2 18048046447310853275 90316 7 16225768506316824533 > 323.4 7.97 2.76 1.22 3.35 0.75 0.05 -7.57 -1.65 -0.41 0.16 -0.24 -0.09 0.24 > 642.661 > 191.3 > 2 5 10 $$$$