12388 -OEChem-04192402223D 41 40 0 0 0 0 0 0 0999 V2000 0.0016 -0.3533 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 0.5151 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 0.4587 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -0.3491 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 -0.4092 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 0.4684 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 0.4519 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 -0.3980 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 -0.4126 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 0.4210 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3470 0.4467 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6355 -0.4325 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6040 -0.4072 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -1.0075 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -1.0078 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 1.1617 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 1.1693 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 1.1027 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.1234 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 -1.0100 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -0.9967 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 -1.0555 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 -1.0645 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 1.1033 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 1.1410 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 1.1171 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 1.0890 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 -1.0401 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 -1.0637 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0726 -1.0950 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0935 -1.0323 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 1.0960 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4155 1.0520 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3556 1.1439 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3538 1.0483 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6941 -1.0980 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 0.2026 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6501 -1.0465 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6424 -1.0960 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6439 -0.9962 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4950 0.2273 -0.0357 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 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 16 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 6 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 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 M END > 12388 > 0.8 > 1 80 60 395 410 463 55 442 2 157 8 166 445 79 359 85 57 207 314 11 149 464 169 189 324 141 3 153 89 160 35 116 397 430 123 212 97 322 461 174 234 312 367 17 335 398 361 260 50 66 158 449 27 348 152 299 145 7 76 289 338 18 119 6 51 104 206 310 339 72 39 178 26 251 138 136 419 216 379 187 133 124 292 86 456 439 21 202 59 182 446 156 73 185 30 230 10 238 191 93 283 303 53 130 281 287 293 364 52 225 175 87 270 171 200 42 248 447 343 107 129 90 9 98 196 269 88 70 437 94 368 356 265 14 380 333 114 32 387 201 329 132 68 197 388 75 417 121 194 19 25 424 354 38 69 458 241 82 453 24 109 389 83 408 155 350 34 255 43 285 151 122 357 77 441 294 386 111 168 302 245 118 247 229 162 45 301 16 317 192 261 375 264 146 371 404 63 275 125 344 211 256 110 173 220 353 209 64 414 279 13 177 5 296 373 167 429 46 308 304 450 61 444 365 274 33 259 22 427 330 457 332 340 44 159 165 41 277 249 103 334 117 328 214 144 15 190 423 242 4 139 218 137 161 172 323 420 266 462 203 184 143 163 352 406 377 20 298 29 313 126 383 235 267 23 91 40 204 341 227 47 233 405 193 37 280 78 36 58 205 415 307 221 347 438 154 311 358 252 300 113 180 198 49 120 164 460 288 102 231 428 213 219 291 413 195 224 96 327 176 12 183 92 181 411 81 100 384 363 331 95 108 210 369 282 215 392 217 360 54 62 319 407 257 337 134 67 31 421 253 226 101 222 309 105 325 135 223 115 112 385 448 170 391 455 232 142 295 382 74 418 99 273 56 271 346 426 140 240 366 71 400 305 286 284 459 362 208 409 272 65 150 396 243 390 376 179 425 422 355 268 254 106 147 148 370 306 250 403 316 412 349 276 236 84 374 443 454 128 228 258 244 345 326 321 401 199 131 399 378 342 432 48 431 435 393 246 381 351 186 451 433 297 336 28 262 239 188 416 237 394 263 315 290 372 127 436 402 320 434 278 318 452 440 > 0 > 10 > 2 1 12 hydrophobe 1 13 hydrophobe > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000306400000001 > -6.2084 > 10.149 > 10968037 39 18334575746488895839 11315181 36 18272092712796323873 12091667 2 18187365429107409825 13533116 47 16660631930908269928 14123256 10 18410856555350110027 14251764 18 18408885118148306443 14251764 46 18410856559639802570 17834076 25 18410292510174753477 18006028 8 17918274251059016161 20621476 8 18186518782708625151 22224240 67 15123504809499938444 23402539 116 18202278121576985373 23521765 1 18341894095129018373 33684 2 18410573980861765099 42788 4 18410573989451842601 57583515 80 18260831501355470913 8209 1 18410573985151457652 > 267.53 23.25 0.8 0.62 0.66 0.01 0 -1.88 -0.36 0 0 0 0 0.02 > 470.282 > 176.4 > 2 5 10 $$$$