5319455 -OEChem-09042105183D 47 48 0 1 0 0 0 0 0999 V2000 -1.3575 3.5140 -0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 2.6550 -1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -4.0545 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 2.8007 0.7317 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5219 1.3535 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 2.9064 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 1.2787 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 2.2617 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 1.0883 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -0.1469 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 0.5025 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -0.6721 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 -0.7323 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -0.8479 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 4.8757 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 -2.0507 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3611 -2.1665 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -0.4476 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -1.9528 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 -2.7681 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 -1.5324 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -3.0376 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 -2.8273 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 3.2606 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 0.7956 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.8603 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 3.9334 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 2.3982 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 1.7623 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 1.8383 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 1.4367 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 0.3160 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 1.2821 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 0.1949 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 -0.1828 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -0.3885 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 5.0043 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 5.4282 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 5.3126 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -2.5139 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 -2.7144 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 0.5575 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -2.1259 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9430 -1.3687 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -4.0460 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 -3.6720 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0377 -4.3966 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 3 20 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 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 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 5319455 > 1 > 87 294 270 49 300 213 382 338 355 154 115 278 235 96 385 129 330 167 93 287 101 319 10 233 71 102 341 283 389 238 3 322 45 344 301 176 28 359 160 94 262 339 311 198 117 86 215 272 136 37 182 187 297 200 116 348 46 228 64 81 266 190 364 1 343 399 23 369 334 156 225 67 318 68 25 222 40 82 165 173 104 195 125 253 240 15 223 144 134 47 257 183 83 248 105 398 103 211 91 342 204 314 293 396 299 252 22 186 326 288 197 169 121 74 281 150 277 405 114 123 298 107 269 18 247 312 54 27 304 374 76 7 305 407 108 404 99 157 340 380 20 180 250 29 249 95 33 177 315 73 308 59 133 219 372 352 149 143 60 384 214 153 174 196 179 285 19 265 132 307 158 337 273 84 232 26 170 113 351 401 400 44 145 8 124 333 79 402 42 263 375 55 194 328 138 309 175 137 106 5 331 57 347 379 395 256 329 16 234 406 41 201 193 244 205 178 53 78 199 260 320 212 140 127 286 52 172 203 241 386 290 365 112 218 397 276 217 370 356 166 111 85 327 2 376 274 21 100 32 17 243 9 349 88 324 280 168 159 56 202 206 98 362 227 208 128 131 34 120 77 13 188 394 246 366 189 35 373 109 24 119 367 378 275 336 255 38 302 313 30 6 358 350 192 264 122 345 43 80 161 393 62 48 388 171 296 69 310 316 353 191 279 11 14 31 209 146 282 295 231 354 357 164 92 363 289 63 221 230 292 97 291 321 139 371 392 50 346 151 387 72 303 258 332 306 317 181 118 207 130 267 70 148 147 261 39 66 51 383 259 242 152 162 65 61 155 254 126 360 236 163 390 220 335 36 185 377 224 251 184 89 245 142 271 403 391 325 4 216 210 75 141 323 135 58 361 226 239 268 229 368 90 284 237 110 12 381 > 32 1 -0.56 10 -0.14 11 0.14 12 -0.14 13 -0.15 14 -0.15 15 0.28 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 3 -0.53 35 0.15 36 0.15 4 0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 6 0.06 7 0.14 8 0.45 9 0.06 > 9 > 5 1 1 acceptor 1 2 acceptor 1 3 donor 6 10 13 14 16 17 20 rings 6 12 18 19 21 22 23 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 00512B1F00000057 > 56.2244 > 25.374 > 10483366 6 18196071276419876005 10928967 22 18125737904812048767 11070050 100 16913673721645487376 11552529 35 18198060271031065544 12107183 9 18270700731196976689 12174731 88 17684642135088290162 12293681 25 18123999495324565397 12559416 138 18271513269695051494 12633257 1 15697711609831233304 12969540 37 18195523929075123637 12990986 174 18411700946110420744 13103583 49 18060153023920018753 14168556 18 18340481262639816232 14429380 30 18409167735987881074 14480069 147 18040729077295124675 14659021 117 18334852788727048336 14844126 61 18266180521955405593 14863182 85 17977665643118242636 14866123 147 18340772516861726289 15352361 1 18411419509709502378 15728490 83 18263089833514668947 15803439 3 17102811363609833493 19141452 34 17903643982327052068 19315092 285 17273128223118406139 20775530 9 18409167752966627423 20843269 155 18408878517380295290 21315759 227 18114746035255361802 229767 44 18126300644649702441 3246872 21 18411416219944720170 325973 47 18193842767190995746 345986 75 17630907090878142811 44062 13 18334574616643601773 444735 79 18268975631765053874 463206 1 18337679705831042779 5309563 4 18340206396499812175 56633871 153 18341905078067549259 5924683 9 18267864982670367800 613672 6 18265592420667833979 6431902 208 18409727353078192634 7970288 3 18338797926384053523 88748 71 18337396045074323475 > 455.72 13.05 5.91 1.08 9.98 3.41 -0.03 -17.32 0.96 -3.85 -0.45 -0.73 -0.03 -0.67 > 945.375 > 259 > 2 5 10 $$$$