654798 -OEChem-05092414223D 47 50 0 0 0 0 0 0 0999 V2000 1.9466 2.5101 -1.8020 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 0.7981 0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 -1.7512 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -0.1485 2.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -0.3307 -3.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 -3.4284 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 1.8238 0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 2.3411 1.9034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 3.8801 0.2904 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 3.5990 1.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 0.0594 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 -1.1708 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -0.1138 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 0.3578 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 -1.1540 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 0.5814 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -1.8587 -1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.3293 -2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.4323 -2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 0.5004 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 1.9555 -2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 -0.4659 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 2.7746 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 0.1565 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -1.7882 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -2.1381 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -1.1658 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -1.2104 3.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -3.7165 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8062 0.8159 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 0.7238 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -1.5223 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5656 -1.4889 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 1.5314 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -2.8098 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -1.8796 -3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 2.2018 -3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 2.5154 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 0.8692 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -2.5940 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 -1.3638 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -1.6326 3.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -1.9723 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -0.7785 3.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -3.1928 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 -4.7891 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -3.5192 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 19 2 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 23 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 654798 > 1 > 317 287 257 320 4 412 421 185 367 13 252 390 194 119 370 369 435 7 269 288 409 358 388 124 373 35 266 153 279 441 386 377 135 299 158 242 360 147 398 259 239 422 228 2 411 246 125 282 6 442 408 316 285 29 151 356 401 48 250 84 387 141 347 216 424 245 189 337 400 44 15 165 49 186 284 50 361 300 410 143 169 31 37 333 74 97 335 437 353 244 117 161 10 310 366 52 349 60 241 253 8 78 127 83 192 148 391 405 311 427 1 237 352 187 18 17 382 432 402 393 145 433 82 368 268 71 414 270 196 130 32 30 27 313 223 3 375 96 178 434 68 302 315 122 204 40 112 342 218 341 265 172 296 322 336 193 392 79 380 137 133 209 339 258 419 19 345 406 214 293 199 175 222 184 80 109 163 171 116 321 91 413 56 155 105 330 55 5 397 378 150 215 440 36 33 25 113 180 303 42 9 255 63 371 191 416 438 152 206 208 149 262 277 24 328 21 43 26 420 301 176 107 323 139 70 89 58 291 51 248 264 92 426 103 177 312 219 106 132 350 251 173 121 28 205 170 384 338 235 261 136 93 94 41 309 72 307 379 275 14 294 326 231 156 198 308 22 47 39 327 430 280 286 140 65 45 166 365 271 324 374 174 362 359 436 181 11 343 348 210 90 417 403 118 415 101 425 278 334 100 304 240 298 346 256 404 115 290 305 355 20 281 98 207 81 16 201 128 59 357 318 254 110 344 138 297 146 120 69 76 61 213 102 182 351 23 418 376 226 144 243 212 407 53 131 168 263 306 123 220 62 183 114 340 325 111 439 34 157 389 238 77 383 329 332 429 267 73 159 167 202 86 64 331 179 224 292 230 211 57 431 87 232 314 217 428 236 283 67 95 126 38 272 394 289 54 134 364 221 399 276 160 197 247 227 372 381 385 234 188 260 229 274 162 108 354 46 225 99 249 363 12 203 273 395 190 396 164 233 75 200 423 129 319 85 195 104 295 142 154 66 88 > 34 1 -0.29 11 0.08 12 0.08 13 0.09 14 0.28 15 0.28 16 -0.15 17 -0.15 18 -0.15 19 0.42 2 -0.36 20 -0.02 21 0.29 22 0.08 23 0.24 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.36 7 0.59 8 -0.42 9 -0.34 > 7.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 7 9 23 cation 5 7 8 9 10 23 rings 6 11 12 13 16 17 18 rings 6 2 3 11 12 14 15 rings 6 20 22 24 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009FDCE0000013D > 117.0433 > 50.791 > 10764073 3 15981457941452898006 11399939 17 17702376441642872143 11578080 2 18115008797634577333 12156800 1 17407991806556341318 12633257 1 17561078086318965847 12778500 126 18263101963182184169 128993 33 15479571947813589321 13135754 10 17695916523029156062 13533116 47 18336829814272705883 13583140 156 18266455593884658565 14713325 29 17545882629580689670 14932701 244 18117554025645842274 15219462 58 17687514343011415257 17492 54 13840854113648707039 17921350 177 18272658939462288197 20600515 1 17274832337033736436 238 59 18049169061561660496 25222932 49 16978974906946520455 3052486 1 17698191476911547625 35225 105 9758732383240112266 484985 159 17470446227483450486 5845 1 12004327592822897664 6287921 2 18115875281194863995 6786 2 17686072990615247404 6823239 73 16515684481138783347 7097593 13 18272925059529560455 8509985 295 18130512938067155177 > 551.39 6.52 4.03 2.98 5.89 1.09 0.38 -5.61 -0.59 -4.63 -0.53 0.37 0.45 -0.11 > 1190.961 > 305.6 > 2 5 10 $$$$