5363141 -OEChem-09042104383D 33 32 0 0 0 0 0 0 0999 V2000 0.8649 0.6251 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -1.3893 -0.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 0.4248 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 -0.3489 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -0.4884 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 0.5306 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 0.2631 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -0.2153 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 0.0493 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 1.0920 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -0.2332 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 0.9674 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 -1.2771 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 1.2485 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 0.8709 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -1.1898 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 -0.7851 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 -0.9131 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 -1.3265 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 1.3618 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 0.9382 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 -0.4084 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6663 1.0912 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3423 0.6709 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -0.8495 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -0.2536 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 1.9944 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 0.1013 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 -0.6748 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 1.7689 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 -0.8601 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -1.6683 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 -2.1187 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > 5363141 > 0.8 > 1 354 257 444 27 66 392 324 421 328 50 32 70 394 29 437 4 126 68 353 460 347 39 403 101 379 139 219 295 441 7 225 19 285 387 17 72 326 296 274 445 293 81 96 417 307 226 53 434 129 420 211 160 124 30 358 464 71 383 77 24 316 14 294 8 325 85 15 174 152 275 455 86 290 385 82 461 41 413 166 255 121 430 359 18 47 408 465 337 331 164 363 208 119 58 411 261 432 88 25 31 320 107 9 451 116 187 141 340 287 200 440 400 75 34 352 278 241 2 154 364 98 137 454 309 365 20 439 94 212 349 192 248 203 239 46 157 409 230 52 467 424 114 362 418 283 12 378 291 23 55 333 179 26 286 130 423 36 111 395 231 438 244 457 117 145 396 6 84 202 186 369 76 343 108 289 412 453 216 13 191 306 386 143 450 153 22 93 401 180 416 380 314 371 224 193 43 112 405 357 182 315 330 133 150 426 297 449 288 250 196 151 414 397 355 168 245 431 178 87 390 301 44 171 74 205 3 62 433 345 131 258 149 466 319 373 33 57 188 42 384 83 284 21 393 238 135 267 103 442 59 273 136 110 195 292 132 184 382 215 11 305 118 5 259 332 201 235 175 221 407 45 370 427 233 452 281 335 102 79 406 183 336 456 48 218 249 422 443 67 360 356 234 204 266 389 28 263 197 317 388 54 69 51 391 282 172 346 229 165 232 109 302 299 308 181 322 95 16 209 35 419 163 169 342 242 162 448 228 279 38 78 56 105 447 298 40 398 156 80 167 170 463 246 404 269 148 303 10 381 399 144 260 300 435 338 236 277 113 198 158 138 446 402 217 425 375 90 351 415 207 374 458 63 210 429 462 123 125 147 243 155 189 237 120 339 265 177 251 367 104 61 89 142 254 173 276 361 91 199 304 372 213 97 268 227 159 64 280 252 377 185 115 247 312 146 190 410 271 65 459 140 313 327 222 262 127 436 311 329 92 348 272 73 310 60 223 428 323 37 176 264 49 344 99 256 240 318 350 341 368 366 376 161 134 206 122 100 220 106 128 270 194 334 253 321 214 > 10 1 -0.43 10 -0.29 11 0.14 12 -0.29 2 -0.57 27 0.15 30 0.15 6 0.06 8 0.66 9 0.42 > 8 > 4 1 13 hydrophobe 1 2 acceptor 1 7 hydrophobe 4 3 4 5 6 hydrophobe > 13 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0051D5C500000001 > 3.0108 > 20.298 > 11128504 68 9511461125952222648 11287383 113 14117795847130914013 114248 4 12751239211809289797 12714333 28 12967127211589443059 13533116 47 18261109660606957770 14123238 8 12175626174560327625 1420 363 15791734109577660265 14251718 22 11167936966217362401 14251764 18 18412822517001458834 14366163 111 11815896756019239206 14455015 7 16950281788886382730 15048467 5 12679461984725638235 15501527 24 9295288339743970361 17834072 33 8862938373095764225 17834072 8 12251903707200200177 17834076 25 11312057642802382717 18222031 100 14129059226833899663 20645477 56 16056879151944745469 20645477 70 17312819369036693730 20724930 37 18410012134910104790 20871999 31 9367045762443965192 21150785 3 11386376945449516123 212847 35 17989205971271011680 21354914 88 15936127473620505133 23402539 116 18187359957229378301 23590187 198 17458064880788318891 270888 7 14260199147891264346 2916195 48 16200428078963769755 4072396 5 18272650130019536319 42 15 18187080646409801804 42630746 31 18060142007250244486 42788 4 17131839772263618621 4463277 17 9007062366245239799 465052 167 17458348533039336914 49783359 22 17968097564447671091 5374978 207 18272932730552173632 57483677 66 17385441046609356451 68521 5 11747202563982928471 > 255.8 14.7 1.12 0.93 10.61 0.11 0.07 1.58 5.37 -1.2 -0.05 -0.4 0.09 -0.43 > 469.771 > 162.3 > 2 5 10 $$$$