11285653 -OEChem-10091914163D 42 43 0 0 0 0 0 0 0999 V2000 5.5863 1.1895 -0.2233 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 1.4191 -1.8902 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 2.2815 0.0443 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 -1.3940 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 2.5511 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -1.5928 2.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 2.5668 2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -0.1624 -0.4397 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -0.5426 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -0.1770 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.2813 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -1.1738 -2.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -0.4283 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 0.4910 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 -1.4322 -2.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 -1.0595 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -1.3028 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 1.9743 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -0.2243 2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -2.3620 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 -0.0828 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 -1.0847 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 -2.2428 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 1.1742 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 3.9811 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -2.0851 3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -0.1374 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 0.6441 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -1.4728 -3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8113 -0.1428 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 -1.9243 -3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5360 -1.2606 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 0.2302 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -3.2578 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 -0.9897 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 -3.0509 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 4.3262 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 4.3095 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 4.4025 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 -1.8096 4.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 -1.7239 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -3.1771 3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 7 18 2 0 0 0 0 8 17 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 11285653 > 0.8 > 1 311 65 347 414 231 376 67 359 299 387 404 329 407 152 298 368 280 153 344 426 363 397 297 290 156 335 283 394 383 285 352 324 147 167 304 95 340 403 36 85 64 313 364 216 410 395 277 178 293 323 415 338 320 82 427 417 92 259 309 226 74 424 116 161 220 356 69 267 79 351 54 29 205 175 306 181 286 93 343 336 168 234 362 342 115 366 357 188 355 422 190 199 406 208 350 62 144 421 385 215 322 252 308 133 358 353 102 47 303 159 101 423 348 301 269 278 413 122 246 141 400 399 30 196 57 247 370 100 332 6 194 212 38 287 228 25 232 302 418 210 314 284 164 379 333 341 261 330 310 239 396 70 236 243 430 42 381 317 163 244 409 80 402 171 390 401 155 118 429 23 132 63 266 218 371 235 106 420 318 382 113 89 126 412 256 230 11 35 182 241 173 408 103 211 78 197 88 380 46 378 248 374 137 305 86 327 361 328 242 112 172 360 321 384 425 138 17 77 238 109 257 346 372 265 121 91 157 411 276 183 39 339 176 207 281 18 134 189 354 391 198 229 58 325 373 275 345 13 416 14 139 111 158 326 75 369 127 419 386 140 221 365 349 104 51 222 367 98 45 274 7 405 316 105 377 388 201 170 71 56 253 249 40 9 214 206 90 398 145 282 263 99 192 165 255 219 26 334 60 180 149 52 120 225 43 33 209 233 260 169 245 20 237 240 179 227 48 250 272 143 331 160 66 125 114 191 166 251 273 49 83 32 87 186 279 187 150 312 393 21 375 300 10 31 22 76 107 389 162 217 295 130 428 213 94 61 154 68 270 44 200 291 136 53 184 292 5 119 174 81 8 135 271 123 59 37 258 319 392 24 15 27 148 254 268 202 96 72 204 262 73 110 84 185 203 224 3 151 294 296 142 289 2 28 315 97 41 195 146 55 50 12 177 16 4 193 223 264 124 288 307 108 129 337 128 131 34 117 19 > 34 1 -0.34 10 0.03 11 0.42 12 -0.15 13 -0.15 14 -0.01 15 -0.15 16 -0.15 17 0.39 18 0.71 19 -0.07 2 -0.34 20 -0.15 21 0.17 22 -0.15 23 -0.15 24 1.16 25 0.28 26 0.28 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.43 6 -0.36 7 -0.57 8 -0.62 9 -0.14 > 8 > 6 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 8 17 20 21 22 23 rings 6 9 10 12 13 15 16 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00AC349500000001 > 73.9777 > 30.495 > 10366900 7 18335703883731068312 10670039 82 18131074844417351292 10871710 139 18342744030792913469 11045515 52 18270104838411891005 11552529 35 17823434849387666698 11582403 64 17467915169402295693 11595378 159 18272933816809355430 12403814 3 17988359278914528547 12633257 1 17676770847535076610 12670545 47 17240486901181489510 12714826 92 17060040550388953295 12788726 201 18202558476052768647 13583140 156 17828498976601206385 13994607 96 18263943187512107263 14840074 17 18130520724853418885 14863182 85 14320679081566686911 14910302 57 16200435775397452198 15375358 24 16732974336611518982 20554085 129 14491563787339151455 21033648 29 16660633030040173854 21033650 10 17702687513639001780 21095088 737 18341047527279380704 21756936 100 18267888218917868236 21864079 5 18342185449110875492 23352939 185 17345750940410361289 23419403 2 17828768683747587395 23557571 272 15913333532314101823 23559900 14 15285632141475956462 312423 11 18340206302205593830 469060 322 17775288308933471883 474 4 18188205507203610502 7615 1 18341322293575262158 > 484.79 9.51 3.22 2.46 10.16 3.17 0.94 1.29 -3.4 -0.93 0.7 -2.42 -1.26 -2.4 > 1032.445 > 271.4 > 2 5 10 $$$$