19079 -OEChem-10091909183D 34 33 0 0 0 0 0 0 0999 V2000 -3.3780 -0.4647 -0.3886 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2571 -0.9131 0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -0.3106 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 0.4404 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 0.4877 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -0.3846 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -0.3176 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7013 0.3859 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 0.4975 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9602 -0.4424 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 0.7711 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 0.2501 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 -0.5776 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -1.2525 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 0.7444 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 1.3619 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 1.4214 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 0.7611 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -1.3221 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 -0.6511 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -1.2399 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -0.6091 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 0.6698 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 1.3124 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 1.4127 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 0.7778 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -0.7187 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -1.3607 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8426 0.1278 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 1.6769 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 1.0167 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 -0.0044 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 1.0055 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1264 -0.6683 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 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 12 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 M END > 19079 > 0.8 > 1 189 167 234 147 27 357 33 143 51 451 246 179 23 423 181 275 432 443 338 73 405 110 204 29 75 206 260 450 76 4 352 411 52 63 441 237 332 368 455 12 348 305 253 3 382 104 232 173 86 381 427 383 70 126 32 364 5 130 14 105 280 149 107 47 397 343 449 120 98 112 420 307 175 2 290 213 243 422 252 79 145 35 390 135 154 133 240 447 434 274 298 109 419 230 291 249 444 442 9 225 312 84 94 247 428 345 176 72 194 254 71 339 34 150 417 91 398 329 31 251 60 363 439 415 7 50 259 56 193 431 44 138 161 351 347 61 8 389 341 272 59 453 257 223 228 185 46 293 39 187 141 170 90 391 17 41 402 399 92 30 289 321 236 42 231 409 385 418 142 267 117 440 87 65 111 408 118 276 226 188 365 45 421 410 416 134 210 115 407 99 200 452 15 81 282 119 83 288 454 197 292 263 113 429 101 78 310 436 309 55 164 308 248 235 270 284 25 162 106 262 319 435 218 378 43 74 424 198 413 374 57 211 414 10 380 212 178 342 77 372 177 314 285 22 375 446 217 315 192 165 353 151 169 102 116 355 13 195 328 261 277 404 302 24 445 11 265 18 327 182 19 406 356 190 28 114 127 66 68 6 201 21 433 137 430 369 93 333 297 426 139 40 258 361 334 191 384 160 156 184 163 320 202 323 168 344 425 271 49 157 67 337 437 396 38 300 80 354 242 95 26 346 359 268 159 340 386 121 295 82 131 37 379 205 196 64 299 393 136 199 278 85 89 227 438 370 245 180 174 186 172 125 62 152 97 273 330 214 69 100 58 335 266 244 349 166 313 153 54 140 373 264 387 350 366 203 36 287 224 215 269 219 317 360 241 371 124 392 155 394 279 20 296 324 221 158 377 16 48 325 148 326 144 376 209 128 362 301 294 233 283 220 123 96 53 88 448 103 318 256 129 108 304 250 132 367 255 358 331 183 400 306 286 229 216 322 239 401 336 171 395 122 281 412 403 311 207 208 146 316 303 222 388 238 > 6 1 -0.46 11 0.23 12 0.28 2 -0.68 34 0.4 9 0.23 > 9 > 3 1 10 hydrophobe 1 2 acceptor 1 2 donor > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00004A8700000001 > 3.3047 > 15.223 > 12091667 2 17917709098398944245 12714333 28 11743839166249722956 13533116 47 16226316037606899552 14123238 8 14490190505510087453 1420 363 18413674612247393767 14251718 22 18186238424560606809 14251764 46 18410009935691696335 14729087 3 11815901137075999859 17834076 25 18410011035213854108 20621476 8 15339130012942220385 20645477 70 17202773592161033614 20767249 213 16630804422340325072 21130983 4 15339116862300772138 220451 1 15482670173632358924 23035841 295 18113616785463458002 23402539 116 17847053398148953380 23521765 1 18341894090834064084 33532 11 17749102246076254378 42788 4 18413107260184641572 57583515 80 11959731577320011367 8209 1 18410854361028049237 > 244.93 18.93 0.86 0.67 3.55 0 0 1.52 -1.86 -0.35 -0.02 -0.19 0.03 0.26 > 420.964 > 163.6 > 2 5 10 $$$$