5317319 -OEChem-09042107153D 39 38 0 0 0 0 0 0 0999 V2000 1.3724 -1.2932 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -2.3616 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -0.8911 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 -0.6173 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -2.0038 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -0.1751 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 0.0989 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -3.7792 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 1.4411 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8328 1.1816 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 2.3750 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 2.1273 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 1.3018 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 2.2883 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 0.3073 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -0.4011 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -1.6648 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -0.5252 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 -1.7804 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 0.1018 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -0.6265 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -2.8023 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 -0.1398 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -0.9250 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 -0.3472 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 -4.4978 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -3.9833 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -3.9572 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 1.8290 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 3.0609 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 2.9622 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 1.4833 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 2.9383 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 2.5642 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 2.3121 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 2.2292 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 3.2796 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7810 0.5319 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5572 -0.7353 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 5317319 > 0.8 > 1 144 461 277 290 405 276 243 55 271 380 486 233 404 432 25 333 299 111 132 90 423 260 328 399 410 365 367 376 89 315 306 480 368 289 369 36 199 401 352 316 103 442 335 297 187 88 445 173 77 51 361 366 182 221 230 91 101 374 298 293 440 189 305 357 11 330 217 487 268 47 250 160 470 170 227 116 326 481 179 340 229 349 288 177 474 165 285 240 71 341 57 208 421 70 78 300 31 93 323 226 148 153 171 435 370 294 112 462 282 310 75 159 142 304 213 67 397 63 245 73 424 351 43 14 422 215 420 224 313 359 141 136 176 12 452 258 161 476 137 320 38 494 488 168 192 273 264 347 364 378 140 86 35 389 270 181 382 275 472 210 197 72 125 252 261 262 133 338 301 418 128 413 104 436 138 394 278 427 196 417 106 218 483 429 441 203 393 58 204 371 477 44 190 241 497 466 425 373 186 194 119 279 451 24 143 64 60 184 105 372 356 92 484 379 283 437 118 109 265 139 2 363 180 443 212 381 156 115 110 409 482 256 98 355 193 391 19 76 145 467 375 8 454 178 254 244 296 322 52 172 59 85 146 490 201 332 18 175 147 158 123 53 398 350 56 412 489 129 49 396 166 324 433 284 280 235 46 496 407 232 269 308 6 339 344 164 402 211 174 220 223 102 348 83 100 225 65 444 30 336 498 307 131 117 491 246 206 23 456 479 253 248 150 219 255 214 185 41 286 415 362 68 414 475 149 312 163 54 450 377 45 455 478 438 167 151 395 120 319 426 383 469 485 188 209 234 343 162 39 200 231 416 61 493 408 33 236 458 62 15 157 386 327 238 471 114 20 154 22 468 222 403 473 406 247 113 302 79 331 16 28 32 121 463 97 465 96 130 205 191 95 155 342 295 346 207 428 400 292 274 29 66 281 21 434 251 303 4 152 42 314 448 40 228 411 317 84 7 318 80 392 27 124 183 10 492 337 453 82 419 17 449 457 431 94 195 446 430 239 169 99 460 309 107 242 134 48 249 13 26 37 495 385 259 384 358 390 3 291 198 9 267 287 216 360 263 387 81 266 122 202 388 135 50 237 334 321 74 354 345 5 127 108 87 34 257 69 272 464 329 447 353 311 325 459 439 126 > 22 1 0.14 10 -0.14 11 0.14 12 0.14 13 -0.15 14 -0.3 15 -0.3 2 -0.28 22 0.15 25 0.15 3 0.14 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 5 -0.29 6 0.14 7 -0.29 8 0.14 9 -0.28 > 7 > 6 1 14 hydrophobe 1 15 hydrophobe 1 8 hydrophobe 3 9 11 12 hydrophobe 4 1 2 3 7 hydrophobe 5 4 5 6 10 13 hydrophobe > 15 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005122C700000001 > 16.6651 > 30.478 > 10681291 71 18411145765779555964 10871710 139 17469052510606071596 14026960 21 18335703819279925139 15342168 16 18413111632788487433 1741750 31 18340200912105760418 17834072 32 18338520875513580596 1798214 55 18412821417247588904 18219364 16 18340503217288748154 18785283 64 18335703785026279474 20621476 13 17974271149727382932 20671657 1 18267871583628978487 20671657 53 17552643543306267815 20681677 76 18047184155901364781 21524375 3 18410285921848395994 22182937 141 18269278035088801232 23532345 1 18338793399946692855 23559900 14 17975691697960993035 25 1 18341892965700377642 3524813 1 18335983069242348908 44154327 71 18334298694759333844 474 4 18341330011504697667 49207404 50 18262249849880537075 6333272 397 18410292488916350867 7364860 26 18195808461984023255 7808743 9 18120376716522766028 81228 2 17618202340786925979 > 308.69 8.36 3.78 0.89 2.61 2.43 0 -7.35 0.82 -2.25 -0.48 0.23 -0.17 0.42 > 580.522 > 192.1 > 2 5 10 $$$$