70079862 -OEChem-04182420563D 80 85 0 1 0 0 0 0 0999 V2000 2.6754 1.9901 0.9418 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 0.1045 2.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 2.4228 1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 2.6336 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 1.6503 -0.8981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 0.3050 1.1251 N 0 0 1 0 0 0 0 0 0 0 0 0 0.4701 -4.5786 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 1.4388 1.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7451 -0.3376 0.7489 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 4.1996 -0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -1.8578 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 -0.3398 0.5625 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2357 -2.7444 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -2.3651 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -1.7547 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -0.5152 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 -4.2431 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -3.8858 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -0.0558 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 -2.7025 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 0.0735 0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9599 -0.2247 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 -2.4083 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.9315 1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8799 -1.1802 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 2.0964 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -0.8314 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 2.0324 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 2.2403 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 2.1349 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 -1.3557 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 3.5793 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 -0.2111 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 2.1124 -2.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 2.3203 -3.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4045 -1.0322 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 2.2563 -3.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 3.5973 1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 4.3959 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 -2.0767 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1837 -1.3951 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 -2.4465 -2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5584 -2.1099 -2.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 0.1066 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -2.5333 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 -2.5276 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 -1.9075 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -2.0406 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -4.7967 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -4.5817 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -4.2585 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -4.1447 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 -4.3080 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 -3.6760 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -0.1106 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 0.6843 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1668 -3.1485 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -0.7864 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 -1.9541 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9449 -0.9787 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 1.8962 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 1.9660 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 2.2992 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 0.3095 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 2.0726 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 2.4341 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6661 0.0268 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 2.3210 -4.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 4.6173 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 3.1898 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 2.9952 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 5.4603 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 4.0667 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 4.3034 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 -2.3522 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 3.6646 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 4.1837 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2346 -1.1334 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 -3.0037 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1354 -2.4074 -3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 19 2 0 0 0 0 5 30 2 0 0 0 0 6 12 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 53 1 0 0 0 0 8 21 1 0 0 0 0 8 30 1 0 0 0 0 8 61 1 0 0 0 0 9 33 1 0 0 0 0 9 36 1 0 0 0 0 9 67 1 0 0 0 0 10 32 1 0 0 0 0 10 76 1 0 0 0 0 10 77 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 44 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 22 2 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 28 62 1 0 0 0 0 29 35 2 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 31 36 1 0 0 0 0 31 40 2 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 64 1 0 0 0 0 34 37 2 0 0 0 0 34 65 1 0 0 0 0 35 37 1 0 0 0 0 35 66 1 0 0 0 0 36 41 2 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 42 1 0 0 0 0 40 75 1 0 0 0 0 41 43 1 0 0 0 0 41 78 1 0 0 0 0 42 43 2 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > 70079862 > 1.2 > 3 410 205 128 148 294 424 383 184 103 373 231 449 164 425 62 111 323 28 151 291 145 395 398 296 438 413 414 463 452 281 160 174 428 385 335 270 442 99 238 182 461 313 86 421 228 70 71 170 204 51 384 336 258 181 376 132 183 370 206 371 83 307 220 246 224 268 225 293 457 155 8 408 253 391 300 319 394 141 338 350 264 197 179 340 302 399 285 397 419 63 75 200 423 244 144 462 367 216 372 280 301 243 136 317 322 364 362 158 242 23 44 107 273 233 199 274 271 355 276 353 288 169 190 180 422 227 455 143 140 292 447 80 214 178 453 248 439 236 193 57 437 223 29 349 152 208 458 379 98 282 332 390 283 134 272 420 344 334 165 122 351 262 198 234 108 360 311 427 400 289 266 327 239 85 142 342 196 314 133 74 359 255 232 412 153 252 121 240 213 96 352 97 33 109 434 441 115 245 259 436 308 173 343 52 117 464 131 201 454 191 25 444 357 333 460 325 94 451 331 341 299 40 194 212 369 309 430 328 310 157 348 312 256 124 105 195 222 168 402 389 358 306 88 459 346 381 345 78 147 138 388 116 64 139 82 91 221 290 443 405 277 146 32 426 226 92 456 79 60 260 257 429 137 303 377 247 77 409 435 304 339 66 186 287 53 387 315 72 368 305 76 284 101 432 156 21 297 189 269 175 374 396 48 380 263 106 150 445 68 295 161 163 27 393 209 118 386 337 47 251 465 433 46 446 22 217 90 392 114 176 275 254 87 84 102 93 286 382 49 202 18 324 261 188 267 185 125 37 127 365 407 363 58 203 321 320 416 65 215 43 55 104 417 120 123 211 149 406 415 361 354 45 401 326 110 89 172 126 411 166 35 249 330 440 378 73 171 192 119 154 347 81 14 129 31 167 19 135 113 177 219 403 431 210 38 26 54 95 318 229 235 13 34 2 187 130 316 112 100 250 59 298 15 42 466 12 448 207 10 366 418 20 329 39 450 162 230 278 404 11 356 279 50 41 69 1 61 218 375 159 241 4 67 237 24 17 5 36 265 7 56 16 9 30 6 > 57 1 1.45 10 -0.99 11 0.14 12 0.42 15 -0.14 16 0.2 17 0.27 18 0.27 19 0.45 2 -0.57 20 -0.15 21 0.36 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.01 27 -0.18 28 -0.15 29 -0.15 3 -0.65 30 0.57 32 0.33 33 -0.3 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.65 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 53 0.36 54 0.15 56 0.15 57 0.15 6 -0.69 60 0.15 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.27 68 0.15 7 -0.9 75 0.15 76 0.36 77 0.36 78 0.15 79 0.15 8 -0.73 80 0.15 9 0.03 > 10.4 > 18 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 32 38 39 hydrophobe 5 6 11 12 15 16 rings 5 9 27 31 33 36 rings 6 15 16 20 22 23 25 rings 6 26 28 29 34 35 37 rings 6 31 36 40 41 42 43 rings 6 7 11 13 14 17 18 rings > 43 > 1 > 1 > 0 > 0 > 0 > 1 > 6 > 042D557600000003 > 103.8161 > 91.544 > 10675989 125 18196359540800592000 11513181 2 18269287785530038686 12107698 1 18336823109026728411 13911987 19 18043541722933995631 14910302 57 17203063923492202957 15082195 135 18187929443532440222 15406563 5 18342161255412794181 15444296 7 18192445069285088681 16114785 44 15183697865689189664 20764821 26 18115328695024532100 22121540 332 15574981927833542358 22393880 68 18199182880729390738 23559900 14 18113899398384975915 3388396 114 18189910879419006284 340366 18 17763186839186594681 463206 1 18268143335232169499 513532 50 17346045579889283836 6086070 43 16588295095091833016 6371009 1 18335132103351195410 6700243 42 17416712239556573741 > 840.39 12.42 5.83 2.66 7.05 1.01 1.98 -2.89 3.93 0.12 0.3 -0.18 1.17 -4.41 > 1827.939 > 459.8 > 2 5 10 $$$$