14412549 -OEChem-09042105093D 31 30 0 1 0 0 0 0 0999 V2000 0.5662 -1.2128 -0.7444 S 0 0 2 0 0 0 0 0 0 0 0 0 0.9650 1.1328 1.1846 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 2.4564 -0.3591 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 -2.5809 -1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -0.3578 0.4060 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0549 -0.0782 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 0.5255 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 2.0265 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 2.2092 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 -1.4805 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 1.8548 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 -2.1038 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 -2.3911 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -1.0657 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 0.5683 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -1.0237 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 0.5770 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -0.0870 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 1.5424 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 1.0179 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 2.7050 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 1.5719 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 3.2483 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -1.1767 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 0.8117 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 1.9922 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 2.4932 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -2.4277 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 -1.9044 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 -3.4694 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -2.0349 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 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 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 14412549 > 0.8 > 1 58 339 461 50 218 122 336 374 3 180 380 431 361 114 299 332 56 224 384 425 297 397 460 390 109 182 2 328 314 291 232 330 286 415 147 67 258 175 404 48 231 319 407 311 406 400 7 284 138 357 69 421 173 354 350 190 430 252 129 236 66 101 186 345 140 268 381 209 181 9 70 14 102 420 225 57 386 215 388 334 51 92 318 294 373 440 169 282 453 222 419 168 331 385 315 403 49 436 275 78 387 151 279 409 434 219 233 280 383 343 191 229 399 27 4 324 194 71 95 402 448 251 212 392 368 241 288 174 41 358 155 119 37 271 410 177 203 377 246 292 76 370 193 263 335 273 5 228 188 447 414 118 107 272 166 355 261 449 451 250 401 54 237 327 352 413 438 444 396 36 459 445 214 234 441 207 321 86 378 220 443 364 307 435 256 247 433 16 75 125 192 99 204 281 84 266 210 77 367 333 269 295 309 12 97 423 398 389 372 104 323 6 167 68 289 457 162 342 376 110 156 183 418 375 134 74 40 226 349 240 363 170 32 21 199 106 206 205 395 28 439 159 141 394 44 249 442 33 103 366 450 379 160 211 382 312 61 133 341 405 26 10 137 17 428 452 316 39 242 303 55 72 455 347 259 158 313 11 432 200 217 393 322 325 163 429 130 306 296 31 329 264 83 230 317 213 113 135 82 270 221 116 305 52 46 127 356 243 301 371 185 446 300 131 81 153 253 412 23 417 105 298 146 340 121 369 189 304 277 172 176 235 287 346 15 310 30 223 320 254 164 165 171 365 19 290 227 454 456 80 353 411 424 348 265 293 161 351 96 362 25 38 283 112 117 143 63 87 416 20 149 198 337 53 29 8 128 201 142 136 197 338 152 24 267 462 43 178 274 111 179 458 427 148 108 154 45 422 437 88 94 408 139 126 124 245 239 22 244 326 157 18 302 132 255 120 34 93 195 65 35 344 150 248 187 196 90 238 426 73 308 100 276 115 208 91 13 260 216 202 360 278 60 62 42 285 391 262 79 145 98 64 59 89 184 85 257 359 123 144 47 > 11 1 0.25 10 -0.09 12 -0.29 13 0.14 2 -0.23 24 0.15 28 0.15 3 -0.23 4 -0.5 5 0.42 8 0.23 > 7 > 5 1 11 hydrophobe 1 13 hydrophobe 1 4 acceptor 1 7 hydrophobe 4 2 3 8 9 hydrophobe > 13 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 00DBEB0500000001 > 2.1264 > 25.374 > 104564 63 18266189502726609893 12716301 132 18269250474637084600 13380535 76 18268984293928196470 14251717 144 18122617254916312077 14251745 187 18342165661742881737 17357779 13 18269823371792928311 20339313 130 17976831109228131642 20388701 513 18339650026335860038 20588541 1 18341329972739455892 20645477 70 17551214182980933941 21041028 32 18047193234971734779 21130352 189 18049437342420111898 21160774 45 18261101933781872773 22802520 49 18199478666325881782 23419403 2 17488447749537970424 23526113 38 17703505498418364624 23557571 272 18341060713409351540 23590187 152 18410292475836263625 23598294 1 18336249216034298106 2748010 2 18268416009435846716 3250762 1 18196379125925665502 > 273.21 5.35 3.66 1.05 1.54 0.11 0.04 -0.11 0.99 -3.07 -0.49 0.14 -0.07 0.87 > 459.818 > 185.7 > 2 5 10 $$$$