3016180 -OEChem-04232412483D 36 36 0 1 0 0 0 0 0999 V2000 0.3031 0.9437 0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -2.5652 -1.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -1.5225 0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 1.0247 2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -2.7354 0.6346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 -1.8347 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6945 1.1052 -0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0413 1.5042 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 -0.2097 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 1.0981 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 1.6449 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -1.4651 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 0.9233 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 0.7566 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -0.5056 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 1.8998 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 -0.6309 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 1.7745 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3927 0.5092 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -1.7153 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 1.8893 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.4701 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 0.7884 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -0.3644 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -0.1307 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 2.0568 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 0.3030 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 2.0429 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 0.6790 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 2.3301 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 2.8881 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 -1.6020 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.3842 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 2.6622 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 0.4120 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 -3.5455 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 20 1 0 0 0 0 5 36 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 3016180 > 0.8 > 1 300 210 404 252 416 54 377 6 200 442 426 136 179 425 224 319 345 161 417 121 164 383 448 63 245 250 53 268 400 191 272 211 75 58 147 146 402 52 422 410 88 261 109 257 467 12 85 363 78 343 396 389 47 119 407 315 70 174 456 148 263 25 354 299 205 380 401 105 280 68 203 462 395 214 202 129 110 135 356 358 249 286 308 55 239 207 259 418 107 338 359 296 141 324 265 38 167 352 424 449 226 270 244 194 326 73 434 248 314 369 199 103 283 159 106 9 231 452 115 176 65 325 337 451 153 14 461 238 366 436 266 96 241 100 340 409 102 76 16 242 321 186 234 464 235 204 403 57 60 81 212 273 21 132 455 275 342 84 333 163 3 406 391 173 196 260 46 394 15 419 295 360 334 228 125 44 90 154 355 405 373 251 2 215 313 423 364 95 82 382 322 437 271 438 188 31 114 274 151 22 91 99 361 236 177 237 201 288 219 120 433 412 37 397 222 142 218 278 182 43 104 10 453 460 332 126 439 374 282 221 116 457 92 131 150 152 13 347 247 24 281 353 351 399 169 312 190 42 367 328 118 318 130 294 86 317 398 112 292 62 165 111 306 309 66 290 293 447 187 40 255 232 208 74 26 166 39 8 375 45 140 97 160 216 415 134 156 350 291 440 51 137 28 87 225 108 17 101 220 32 149 331 50 178 206 64 20 33 413 233 158 307 180 411 48 5 429 193 258 170 162 34 77 304 339 217 168 246 195 421 67 18 27 138 230 316 387 79 454 435 7 349 30 378 35 357 269 36 61 139 113 128 408 420 370 267 192 445 122 144 143 172 89 11 368 431 240 450 185 181 297 428 71 175 197 276 41 427 49 330 390 432 376 459 29 371 4 124 23 463 254 430 223 93 133 301 19 393 264 157 386 117 365 344 348 227 69 381 83 155 305 341 184 56 262 80 298 385 384 98 183 145 94 458 213 229 362 327 372 198 444 59 388 209 284 414 127 256 279 310 171 243 443 329 465 302 277 323 466 189 253 72 320 123 289 285 346 303 379 311 446 335 287 336 392 441 > 23 1 -0.43 10 0.28 12 0.66 13 0.63 14 0.09 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.63 3 -0.57 31 0.15 32 0.15 33 0.5 34 0.15 35 0.15 36 0.5 4 -0.57 5 -0.65 6 -0.57 9 0.06 > 8 > 9 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 3 12 anion 3 5 6 20 anion 6 14 15 16 17 18 19 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 002E05F400000001 > 51.1581 > 45.79 > 10062212 137 17916576519617515959 10366900 7 17917427661660539352 10616163 171 18338237196965075870 10764073 3 17545370369142234251 11370993 70 18408317800408414934 12363563 72 17203609250746350532 12500047 106 18335978752794902588 12553582 1 16845573131925801885 12592029 89 18043534898209818339 12788726 201 17202499809238895033 13675066 3 11097847528137331876 14251757 17 18410855456171058227 14790565 3 18052824642152649953 15375358 24 18412258471646929588 15420108 30 15611040007496477080 1813 80 14045444662219274923 18186145 218 18335420102156401197 192875 21 18129375995472087110 200 152 17274826882346447888 20645477 56 18260265269968485685 20645477 70 18341612577550833686 20871999 31 18410848897998895597 22393880 68 18409737270394692582 22802520 49 18339637970816074705 23402539 116 17022894705517441804 23526113 38 18202275918459229137 23557571 272 18042688475703116395 23559900 14 18413665812461037896 4280585 95 18123759643556155686 4921388 177 17821732779533318515 58051976 378 18410572929027723140 9709674 26 18412546513438790462 > 376.37 9.32 2.61 1.24 4.44 1.44 -0.24 -2.28 3.39 0.29 0.04 -0.13 -0.11 0.73 > 776.934 > 214.4 > 2 5 10 $$$$