5365049 OpenBabel01122615033D 27 26 0 0 0 0 0 0 0 0999 V2000 0.9416 -1.0575 -0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -0.1696 1.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -1.3251 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -1.9620 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 -1.0122 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 1.4484 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 0.2232 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.6806 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -0.2070 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 1.7156 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 1.6657 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -2.0364 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 -0.4552 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 -2.2749 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -2.8666 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 -1.8446 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 1.4055 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 2.3013 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 0.3538 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 0.0455 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 1.2323 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 2.6413 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 0.9038 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 1.8258 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 1.1430 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 2.2946 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 2.3179 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 5365049 > 0.6 > 3 109 336 227 98 343 418 169 19 153 59 362 175 451 50 104 139 251 436 239 140 18 429 176 448 295 67 393 194 308 122 172 25 311 271 378 94 457 41 177 384 328 351 284 282 23 415 215 246 388 131 363 58 217 26 14 161 337 285 187 391 437 48 454 296 15 377 365 171 190 78 431 433 435 61 148 330 385 320 350 37 318 75 409 326 386 438 62 265 4 132 137 76 280 112 446 299 197 420 100 160 53 359 233 71 166 369 174 346 65 313 83 342 402 329 127 390 398 46 302 79 136 101 253 421 39 115 89 325 34 92 203 408 348 86 80 275 113 154 232 120 306 151 324 11 352 256 333 405 394 5 397 442 184 144 277 28 146 289 314 381 293 259 261 443 117 178 143 55 304 209 269 334 455 164 193 370 180 121 389 82 44 222 445 236 255 412 267 419 327 375 84 283 2 347 355 273 205 114 210 331 183 340 298 219 358 196 396 52 371 91 349 321 24 372 97 224 248 449 360 294 211 13 281 181 376 179 309 263 207 64 56 290 300 110 32 213 441 10 288 156 244 185 401 9 450 186 133 399 332 47 72 413 191 195 63 250 77 432 447 206 366 8 200 453 21 291 424 17 31 68 125 357 199 229 90 307 338 214 234 387 243 228 395 266 192 356 95 99 128 312 423 247 108 380 155 88 323 138 235 7 237 208 270 245 403 142 221 33 276 223 145 165 141 220 254 315 361 81 54 364 452 216 374 406 274 317 201 168 292 238 287 268 242 456 354 147 107 400 407 434 73 12 130 135 119 85 257 6 426 319 341 212 106 240 411 29 305 439 368 379 105 152 279 204 226 404 124 427 382 297 339 225 162 51 43 167 27 198 103 322 218 74 278 70 392 69 111 57 202 422 258 335 134 353 116 157 150 425 310 262 158 118 129 49 286 66 170 189 444 345 188 93 231 249 35 260 182 1 40 301 252 241 163 126 440 36 264 30 367 159 123 87 428 45 42 430 60 414 20 416 344 316 96 417 173 272 373 38 230 383 16 149 410 102 303 22 > 11 1 -0.43 16 0.15 19 0.15 2 -0.57 3 0.14 4 0.28 5 -0.29 6 0.14 7 -0.29 8 0.06 9 0.66 > 6 > 3 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor > 11 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0051DD3900000003 > 3.503 > 15.223 > 100427 49 16967176098601314103 10149128 111 18409450280025891229 10857977 72 16444780154713238485 13618510 140 18337956671181821573 13764800 53 18335713766355585201 13839132 238 18411706490871145142 14123255 52 18338521845928464525 14128692 85 11455902394347351782 15775835 57 18410577262327945325 18342897 96 18272089396395814429 19837323 101 18339090383470333431 20304884 271 18413392033596197193 20605781 55 18410572885666392069 20653085 51 18271536298970970831 20671657 1 18267028249615089398 20828058 19 8574422093935336809 21524375 3 18408880732971067718 22802520 49 18128278747286918726 230 275 18266730286406479491 23557571 272 17979649149161798110 58999712 29 18196393445599441873 > 214.64 5.31 2.11 1.06 1.58 0.01 0.1 3.72 -0.07 -0.52 0.27 -0.13 0.05 -0.57 > 395.986 > 135.4 > 2 5 10 $$$$