71296109 -OEChem-04242417013D 50 52 0 1 0 0 0 0 0999 V2000 2.4058 2.4444 0.8618 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 3.1906 1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 2.2174 1.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -2.7008 -1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -3.7522 1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -0.7673 -1.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3820 2.5073 0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 0.9507 0.2671 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 -1.4218 0.7731 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -0.2464 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -1.9652 -0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 1.0965 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 3.2201 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 1.8427 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 3.2440 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -0.2711 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -1.4837 0.1841 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1572 -2.7054 -0.1725 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4420 -2.7001 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -1.3618 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 -1.3165 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 -1.9687 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 -0.7801 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6959 -0.7366 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 0.2813 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 0.3679 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 1.3858 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6399 1.4292 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 0.1161 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 1.6159 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 4.2379 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 2.6722 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 1.2664 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 1.9262 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 3.8495 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 3.7297 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -1.5278 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 -3.6222 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -1.5260 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -2.0703 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -0.3319 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -3.5488 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -2.4253 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8038 -2.8943 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1785 -2.0036 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5602 -1.5576 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 0.2616 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9052 0.3961 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 2.2064 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4031 3.1447 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 4 18 1 0 0 0 0 4 42 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 28 1 0 0 0 0 7 50 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 M END > 71296109 > 0.8 > 2 190 148 188 244 278 342 115 268 175 389 16 21 434 208 137 94 416 248 439 283 49 445 215 347 318 275 260 367 471 299 432 254 301 153 430 311 363 267 198 312 209 414 164 239 237 52 399 166 350 321 334 403 411 15 55 4 113 376 173 386 119 125 9 157 405 238 225 158 226 230 252 263 308 371 200 84 443 466 304 296 47 133 379 372 330 465 437 472 438 89 187 112 309 17 427 201 11 417 222 220 234 231 123 51 456 302 139 167 449 282 317 265 228 45 331 152 181 169 247 474 291 107 136 452 346 274 393 5 412 121 18 134 37 264 336 171 397 470 128 60 407 61 68 156 204 210 419 447 77 229 335 285 463 140 8 429 295 235 402 162 384 307 3 154 32 365 213 249 64 236 428 160 203 273 300 431 320 459 191 118 174 73 71 149 455 146 242 130 257 289 306 25 349 233 383 355 362 26 193 217 408 440 91 290 366 323 120 270 424 57 205 93 147 385 315 219 155 250 80 100 262 409 381 423 240 251 406 144 142 382 453 122 104 370 356 163 197 420 218 271 433 101 426 467 357 70 39 76 108 339 326 183 206 256 460 159 29 269 475 182 462 161 22 99 327 450 297 180 202 214 368 110 364 117 341 63 375 33 90 413 41 66 232 44 396 468 195 69 196 36 245 272 374 348 78 391 400 14 425 30 96 35 415 150 129 31 6 360 109 324 145 404 380 361 446 192 199 132 124 288 72 7 388 387 98 469 261 24 316 284 293 50 114 343 338 168 332 92 83 87 241 82 352 313 279 435 287 176 177 286 457 328 253 23 38 67 322 276 28 216 102 314 292 325 401 377 189 398 305 422 46 390 394 458 255 448 345 105 48 165 19 56 410 461 172 298 473 138 79 464 224 258 184 126 59 62 369 340 310 441 227 451 179 329 421 418 1 85 86 378 81 170 454 116 436 319 143 337 58 111 358 359 103 294 10 392 212 223 27 141 333 12 43 351 20 13 88 354 194 53 74 221 303 135 54 186 178 207 75 344 280 353 277 444 185 373 40 211 151 259 243 246 281 442 65 266 106 395 97 131 127 42 34 95 > 33 1 1.33 10 -0.7 11 -0.73 12 0.36 13 0.11 16 0.75 17 0.31 18 0.34 19 0.57 2 -0.65 20 0.57 21 0.3 22 0.44 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 3 -0.65 4 -0.68 42 0.4 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.45 6 -0.57 7 -0.53 8 -0.73 9 -0.42 > 6.6 > 11 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 12 13 14 15 rings 6 23 24 25 26 27 28 rings 6 9 10 16 17 18 19 rings > 28 > 0 > 2 > 0 > 0 > 0 > 1 > 22 > 043FE46D00000002 > 56.1955 > 55.842 > 11059048 146 18192156112089512165 11370993 144 18188209802308303067 11578080 2 16806759289460455674 11595378 159 15647322044587897317 12422481 6 18118372173417490240 12633257 1 18335689517034035515 12788726 201 17631463280469248449 13583140 156 17459453469511604959 13590594 115 18046623408786358594 13782708 43 12542063722249567968 13878862 14 18190157041664426909 13944108 23 18340496547131625909 14251740 57 11674863499099700640 14251764 75 17972612244547872852 14790565 3 18046353195256654980 14848178 96 18336823199373886045 14950920 106 17821723932185356851 151778 21 18334856155628071029 15238133 3 18342174453667654202 15348495 7 17894639115376164219 15475509 84 17539677011280058450 1601671 61 18341609317744703662 16992727 255 18117858800825831700 17868525 174 18190169088382916947 18785283 64 18187080676474865222 20567600 9 18410015476252515972 20739085 24 18259702311256000116 21315764 268 18115305558700164949 21860390 5 18272368629220515383 22122407 14 18271252612925035945 22393880 68 18130228284434649005 338550 245 18410011018039870512 474 4 18262235641786051111 5104073 3 18334007311646369699 5252454 2 18338516451623081781 57724786 102 18337961086919437045 79837 15 17901102245860187874 > 524.94 12.66 4.44 1.58 19.35 0.21 0.16 7.3 -2.04 -4.78 -0.15 -0.64 0.56 -1.72 > 1096.867 > 296.9 > 2 5 10 $$$$