19816755 -OEChem-09042101503D 46 47 0 1 0 0 0 0 0999 V2000 1.0365 -1.2833 1.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 1.9182 -0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 3.1741 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -0.3683 -0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -0.6338 -1.6311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -3.6828 0.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 0.8453 -0.2574 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1605 0.7858 0.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3766 -0.4432 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -2.4361 -0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2758 -2.5283 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 1.1225 -1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -1.5327 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -1.3233 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -0.2307 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 2.0766 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 -0.4314 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 0.3249 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 -1.7732 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 0.5507 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 1.6283 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 1.8561 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 2.3846 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 1.6896 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 0.7302 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -0.5797 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 -1.3211 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -2.2792 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -2.4037 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -3.5307 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 -0.4466 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 1.3080 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 2.0124 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 0.2775 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 0.4650 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3536 -1.3053 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -0.4749 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 -2.6372 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 -0.5130 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -3.8990 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -4.4546 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 0.1561 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 2.0407 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 2.4632 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 3.4009 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 2.7703 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 2 46 1 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 19816755 > 1 > 1 423 168 444 71 54 414 116 79 143 33 246 189 295 212 80 86 280 150 401 148 458 237 92 418 356 111 27 435 249 441 317 288 209 230 142 278 368 474 180 206 59 293 329 166 119 377 50 66 65 372 350 430 245 434 216 58 244 431 428 391 102 304 283 132 26 261 291 272 62 478 156 88 470 419 37 124 47 91 360 248 110 219 400 73 23 17 72 355 477 117 61 203 370 465 231 190 169 340 40 290 299 198 442 439 338 106 138 77 301 104 307 97 89 449 373 239 28 279 4 251 236 20 466 285 462 31 269 446 7 255 229 29 429 74 115 227 211 448 113 416 359 141 365 42 154 271 461 202 30 388 404 133 134 337 129 221 36 454 114 16 84 238 407 334 167 135 438 273 201 32 398 15 262 347 282 39 68 204 185 125 343 99 87 399 43 459 333 120 11 109 49 131 188 218 207 256 263 469 412 374 226 225 325 417 422 320 75 328 181 8 274 112 369 445 322 44 52 425 324 183 352 361 6 292 476 184 424 319 453 34 381 194 358 402 98 385 157 330 139 270 191 284 342 345 228 137 56 38 103 336 321 3 118 308 69 312 289 82 254 123 275 392 327 265 151 107 306 382 366 433 367 21 380 440 426 22 437 145 266 222 146 70 294 464 128 85 171 260 155 386 468 257 178 48 161 421 126 81 362 165 217 163 159 108 408 19 409 241 122 296 297 83 389 363 390 200 432 140 51 460 471 76 267 305 12 450 101 455 162 258 18 242 247 318 383 313 182 311 378 357 339 427 186 94 457 253 475 192 195 223 395 364 252 326 53 243 376 314 174 235 397 443 268 346 13 384 394 220 55 379 5 287 158 63 205 10 136 199 405 415 259 45 436 160 375 127 187 175 286 420 316 100 387 172 264 349 25 371 232 147 277 9 24 300 250 309 451 46 173 14 57 153 472 351 90 341 35 179 335 210 197 2 473 452 96 149 224 67 214 276 323 413 144 95 233 410 208 41 463 348 170 164 467 105 353 234 411 396 177 281 60 332 215 240 310 331 354 64 298 78 176 406 403 93 393 196 130 456 344 193 303 213 121 447 315 302 152 > 28 1 -0.57 10 0.33 11 0.18 13 -0.18 14 0.57 16 0.66 18 -0.15 19 -0.3 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 31 0.37 38 0.15 39 0.27 4 -0.73 40 0.36 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 5 0.03 6 -0.99 8 0.36 > 8 > 13 1 1 acceptor 1 12 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 16 anion 5 5 13 15 18 19 rings 6 15 18 20 21 22 23 rings > 23 > 0 > 3 > 0 > 0 > 0 > 1 > 2 > 012E613300000001 > 35.189 > 66.123 > 10366900 7 12252176437090902278 11370993 144 13551735323875216788 11640471 11 18336543820435940195 12422481 6 17973701607842694058 12596599 1 17917445227887025204 13140716 1 18340777030250096009 14251751 93 18343868813849535743 15209289 33 18412267246175444520 192875 21 18270390710828424900 20775438 99 16402772560912734495 21524375 3 18259982699421660723 22907989 373 17903096746993712086 23402539 116 18343018870519346612 23557571 272 17130967902429311267 23558518 356 18193003835523236272 23559900 14 17988350568204310104 350125 39 18264219165184003619 444769 64 18267032665706853994 474 4 18261392196071649851 513202 73 16671868716179813578 7226269 152 18408888413227213232 9709674 26 18125999618396134908 > 440.78 8.57 3.43 1.35 7.89 0.86 0.05 -2.33 2.32 -0.85 -0.42 -0.47 -0.03 -1.21 > 922.141 > 250.4 > 2 5 10 $$$$