63402609 -OEChem-04242409503D 41 40 0 1 0 0 0 0 0999 V2000 -0.1496 -2.1450 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -2.2157 -1.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -0.0084 -0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2150 0.4457 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 0.4913 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 0.0476 -0.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2960 0.5626 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 0.1638 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 1.0863 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -1.5513 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -1.3681 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 2.0832 -1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 0.7689 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 1.2178 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 0.4215 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 0.0766 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 1.5388 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 1.5769 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 0.0641 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 0.0954 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 0.1460 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 0.2048 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 0.5669 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 -0.9220 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 2.0695 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 0.8314 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 -2.1192 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -1.5454 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 -1.5452 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 2.5686 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 2.4813 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 2.3711 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 1.8591 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 0.3987 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 0.2766 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7912 1.9766 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 1.5239 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 -0.6623 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9547 0.8630 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 0.8047 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -3.1206 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 41 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 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 15 40 1 0 0 0 0 M END > 63402609 > 0.8 > 1 473 59 41 335 377 98 250 469 265 223 475 243 62 415 414 311 24 149 372 458 100 340 219 344 108 238 409 329 430 296 137 221 67 90 193 337 289 412 334 197 321 485 163 436 110 143 47 328 483 306 260 366 158 226 150 290 406 314 479 462 346 362 254 300 287 2 231 431 478 410 234 435 441 208 259 400 467 476 34 367 369 326 417 313 141 80 322 403 261 77 459 316 229 225 394 201 114 200 174 471 429 304 361 146 381 390 280 432 79 178 423 350 439 242 301 351 134 214 160 123 422 120 357 442 401 486 56 196 336 278 165 293 428 341 102 183 355 181 188 386 444 424 266 368 468 107 129 270 374 69 162 99 425 132 5 434 380 452 421 185 136 237 263 405 279 404 440 218 457 164 232 275 274 271 175 437 282 376 203 122 391 453 325 168 418 249 241 305 115 76 26 448 387 342 399 202 413 81 331 324 159 312 461 339 262 333 86 449 297 332 147 392 349 44 298 396 384 443 363 272 345 48 446 252 204 167 118 8 375 192 161 302 353 385 383 354 320 11 395 224 454 358 330 426 91 388 315 246 191 157 169 379 227 112 124 248 51 14 166 71 247 245 94 194 481 460 49 244 257 450 464 4 101 152 370 25 348 111 228 119 364 484 126 17 109 285 153 299 408 451 310 211 465 276 273 356 54 205 73 378 61 15 182 323 416 294 365 6 144 195 398 438 189 170 288 235 284 420 19 295 140 456 347 212 338 407 30 210 96 190 318 12 292 213 256 84 173 283 482 397 184 466 106 177 317 78 116 171 22 382 268 64 267 402 7 3 186 180 253 239 39 172 13 55 373 215 371 255 303 148 57 352 470 93 240 233 75 85 343 130 472 145 258 445 277 38 65 128 187 33 46 82 104 419 360 156 70 127 21 389 411 89 131 477 308 286 117 53 121 9 103 179 463 176 319 60 217 133 83 222 66 36 359 154 230 52 216 480 309 269 50 18 28 455 74 95 72 105 135 88 199 16 474 327 20 264 40 236 139 281 58 427 433 209 23 29 43 63 45 10 447 251 97 207 37 31 142 27 206 151 35 291 42 92 138 307 155 125 32 113 87 393 68 220 198 > 5 1 -0.65 10 0.66 2 -0.57 3 0.06 41 0.5 > 8 > 9 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 14 hydrophobe 1 15 hydrophobe 1 2 acceptor 3 1 2 10 anion 5 3 4 6 7 9 hydrophobe 5 3 5 7 8 13 hydrophobe > 15 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 03C7727100000001 > 25.8181 > 45.771 > 10219947 1 18113911437542159925 10756046 70 17896610672246104869 10922049 32 17704079494684513503 11132069 177 18333447647015485217 12119455 92 18409157801432560973 122479 349 18201156667193474176 14993402 34 18114198448446820421 15775835 57 18343585144017819290 16945 1 18040155119234514900 18186145 218 18131069307708666500 187816 3 11455893567883720312 19784866 140 9871482997438611297 20671657 53 12757157865801087495 20871999 31 13182438032496063028 21296965 67 11746934304187674095 21486144 27 18272929445113039156 22079108 93 17989199391296555793 23184049 59 18334017189654158573 23402539 116 17748821930618808965 23532345 42 17749396948771020517 23557571 272 17532380755777275861 2748010 2 17972019371936478140 298252 57 15698277811122500493 31174 14 18265050241524681878 3250762 1 17465651291575688541 3286 77 18197223550955504374 366044 4 18202567284540049779 4072396 5 17603860088160966713 45790113 53 18191578662785597734 633830 44 17489594419996436925 69090 78 18201997746101547530 81228 2 18047454901696829018 81539 233 16630252407067918509 > 296.95 7.38 1.96 1.47 4.32 0.77 -0.37 -2.54 4.07 -0.64 -0.54 -0.14 -0.52 0.29 > 552.08 > 187.1 > 2 5 10 $$$$