6047188 -OEChem-03282409223D 48 51 0 0 0 0 0 0 0999 V2000 1.5831 0.9391 1.5200 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1089 -0.6352 -1.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -2.1128 -0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -4.0371 0.9619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 2.4142 -0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -2.2646 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 -1.9817 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 0.1984 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 1.3477 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -2.9332 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 -1.8567 -1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 1.7680 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 2.5096 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 1.7063 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 1.6192 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1674 2.1873 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2282 -0.1200 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -2.7912 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -3.1974 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -2.1209 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 1.2850 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 1.8689 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 0.7153 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 1.7623 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 3.2717 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 2.5250 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 3.2707 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -3.0648 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -2.2732 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -2.6459 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 -2.1837 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -3.2549 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -1.3418 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 2.3514 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 3.0896 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6587 -1.0095 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 -3.7175 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 -1.8029 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 0.6360 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 2.5196 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0910 0.4689 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 1.1812 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 3.8578 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 2.5339 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 3.8578 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 -1.4468 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 -2.2365 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 -3.2161 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 28 2 0 0 0 0 5 13 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 20 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 24 2 0 0 0 0 13 25 2 0 0 0 0 14 21 2 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 6047188 > 0.8 > 1 196 24 384 366 118 199 354 220 299 349 167 172 77 383 222 304 341 10 215 378 297 40 88 111 182 257 391 385 392 381 355 229 307 125 170 313 375 330 159 39 218 129 269 361 294 321 311 284 59 332 364 19 121 359 225 362 224 232 351 137 33 166 2 281 97 352 285 22 200 29 123 178 256 353 390 176 403 300 334 262 116 208 363 139 367 131 302 283 266 261 282 251 56 264 328 323 407 286 144 276 382 319 98 358 371 153 343 51 248 183 219 318 380 70 288 63 54 252 157 246 344 186 25 270 113 340 71 237 320 387 324 75 62 345 179 110 223 61 49 48 130 27 255 360 216 160 397 337 289 239 60 152 43 221 132 26 148 226 94 238 339 168 301 53 188 140 102 65 13 268 204 72 67 272 357 135 228 401 78 386 80 314 303 164 263 287 45 83 394 305 107 298 405 322 154 141 368 372 161 350 12 133 231 114 197 250 34 331 338 115 134 84 158 212 296 230 327 76 150 217 316 242 86 310 374 99 92 90 180 370 206 336 333 11 317 277 190 376 191 42 127 395 274 136 325 245 120 23 87 187 112 44 195 162 96 260 406 5 377 57 171 64 396 293 194 205 247 82 17 155 249 138 315 142 291 147 16 201 146 192 254 15 165 79 265 184 346 122 9 109 389 275 253 259 365 41 388 106 101 271 308 55 329 7 202 151 207 52 234 185 50 193 104 295 119 85 14 398 189 100 18 241 28 149 30 258 267 236 240 20 37 46 198 279 210 169 68 93 124 209 244 175 373 31 211 326 243 95 181 47 177 21 4 290 3 117 174 280 233 402 213 38 6 312 335 91 342 8 105 58 214 379 74 108 32 203 173 36 347 103 309 273 73 369 348 278 145 235 128 356 143 66 399 292 89 163 393 81 227 404 156 400 35 306 69 126 > 43 1 -0.08 10 -0.15 11 -0.15 12 0.04 13 0.23 14 -0.18 15 0.33 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.63 29 0.28 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.14 7 0.42 8 0.08 9 0.03 > 7 > 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 12 13 15 rings 6 12 13 24 25 26 27 rings 6 6 10 11 18 19 20 rings 6 8 9 16 17 22 23 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005C45D400000001 > 88.207 > 35.595 > 107951 10 18194977445983461774 1100329 8 18339925917934376106 11513181 2 18059574736850101702 12156800 1 17245868039672931223 12422481 6 17980162398049017970 12788726 201 17617383221693163292 13140716 1 18341052913711786107 1361 2 18335987493633689840 13941206 138 18190179186151736006 14020679 6 18041284287670207330 14117953 113 17260746248678002300 14251757 5 17471862879865115236 14659021 117 17120557923900612420 14713325 29 17974292324137275939 14790565 3 18341335487735758001 14849402 71 18335987471805574498 15439362 3 18335985285319230232 15927050 60 18340491174164078758 16752209 62 17981599674172969208 17492 54 18192453895611115614 18785283 64 18335984177195938715 20642791 178 18127418856575446017 20691752 17 18187638094441824815 21360443 120 18335143137222366508 21796203 349 17691163385654182714 25147074 1 18060128826960567797 3027735 51 18125160690966106746 3298306 158 18342177829269316649 338550 245 18411134745035782224 3411729 13 18341621387088167025 3680242 22 18196375809983923363 392239 28 18338248064029271019 5265222 85 17978238475870474988 6669772 16 18334860528121017194 > 578.07 11.21 5.47 1.22 6.59 3.18 -0.03 -7.76 0.52 -5.79 0.1 -0.15 -0.03 -1.89 > 1256.412 > 317.4 > 2 5 10 $$$$