54693277 -OEChem-03282410523D 50 52 0 0 0 0 0 0 0999 V2000 -0.5669 2.4253 -3.1010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 2.2002 0.7422 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 0.0189 -1.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 2.4920 1.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 -0.8621 2.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -1.5313 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -1.0386 -0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 -2.3405 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -3.3182 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 1.3672 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 0.0602 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -2.8411 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 2.5285 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 -0.9434 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 1.3894 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 2.4461 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 0.2083 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -2.0642 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -3.1763 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -1.6223 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 -2.7345 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -1.9574 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 2.3950 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 2.4216 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 2.3191 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 2.3459 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 2.2945 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 -0.5647 3.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -1.9175 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -2.7522 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -2.2106 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -4.2891 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 -3.5125 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 2.6266 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 3.4677 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -1.8430 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 0.2491 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 -1.8437 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -3.7787 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -3.0321 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 2.4756 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 2.2780 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 2.3316 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 2.2562 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -1.4716 3.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 0.0092 2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 0.0686 3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4110 -1.4928 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5687 -3.0048 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -1.4942 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 22 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 54693277 > 0.8 > 1 426 56 301 303 367 229 317 417 456 287 335 223 61 452 132 220 408 141 405 264 77 324 243 163 384 437 400 355 463 143 434 416 396 204 262 293 215 370 362 188 389 74 341 218 276 468 126 169 108 123 2 244 401 98 358 381 365 453 168 39 291 296 429 439 395 205 369 238 43 213 221 200 106 57 407 86 331 170 149 376 277 211 240 428 268 469 40 336 237 352 235 181 259 167 442 450 54 202 187 269 310 26 467 281 249 393 87 427 173 354 198 298 275 97 29 82 371 197 193 332 372 316 253 73 72 112 368 356 248 100 4 222 447 164 214 282 129 443 325 135 308 171 307 180 451 201 333 34 42 321 412 409 363 449 196 364 78 342 440 231 130 327 344 430 392 322 206 349 455 115 459 35 58 189 446 101 48 433 3 311 31 52 361 137 404 71 402 44 299 461 340 207 267 162 89 288 159 146 13 203 360 339 255 10 94 113 386 191 312 252 305 49 391 195 20 334 320 274 88 66 75 151 210 272 337 345 470 246 194 216 286 415 125 306 413 166 37 236 118 338 46 397 224 30 33 183 148 41 47 6 233 36 466 9 424 304 156 121 373 460 438 266 346 418 85 179 302 15 17 24 55 250 174 353 217 465 76 297 133 25 155 219 315 374 457 28 62 138 53 294 261 38 377 292 64 403 117 351 448 435 387 226 21 175 199 90 290 81 263 366 423 116 145 283 260 60 251 144 273 314 136 12 454 234 295 270 70 165 134 239 422 230 284 91 154 5 348 420 105 242 67 68 122 257 161 109 313 343 406 96 59 445 7 11 394 328 462 63 318 323 99 421 280 140 419 378 147 289 329 153 8 139 431 177 326 185 27 425 436 128 232 258 114 444 385 190 93 254 158 212 225 271 104 380 383 350 83 279 319 80 265 119 176 208 92 192 50 23 120 131 124 127 285 398 411 379 79 150 19 107 160 45 432 209 32 458 69 390 157 51 375 382 18 84 309 95 357 142 245 14 228 256 464 227 410 359 247 172 22 388 278 441 330 110 186 241 16 182 414 347 399 102 184 152 111 65 178 300 103 > 38 1 -0.18 10 -0.12 11 0.62 12 -0.14 13 0.28 14 -0.04 15 0.08 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.08 21 -0.15 22 0.08 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.28 29 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.36 6 -0.36 7 -0.47 8 0.3 9 0.14 > 7 > 7 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 12 18 19 20 21 22 rings 6 16 23 24 25 26 27 rings 6 7 10 11 14 15 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03428D9D00000001 > 87.4138 > 35.527 > 104564 63 18264777747224399476 11370993 70 18271520875674871913 11513181 2 18202294622899827335 11578080 2 17845639379009275770 12156800 1 18267330731397859574 12422481 6 18121251777760108769 12788726 201 18196383734562613545 128993 33 15956141127914088471 13122387 1 16896527485943887423 13140716 1 18411413973691791200 13402501 40 17903369103760004010 13965767 371 18126865991009849450 17093844 170 18338789117489953733 17492 54 17758132405487070415 19930381 70 17621323433596991817 20764821 26 18340213977438492238 20905425 154 17103688730611641745 23419403 2 17129836530164194555 238 59 17251725872389854668 35225 105 18262792974085591580 3524813 1 17612330557789163982 469060 322 17603584106283748191 57527452 28 12339150615941582361 6287921 2 17408249066902926489 81228 2 18187368748146770124 > 572.09 6.13 4.93 2.22 0.99 1.43 0.1 -0.49 0.99 1.26 -1.17 0.31 -0.76 0.7 > 1212.331 > 321.7 > 2 5 10 $$$$