70407674 -OEChem-04192416113D 66 69 0 1 0 0 0 0 0999 V2000 6.2680 1.3157 -0.5032 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 3.8048 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 2.4536 -1.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7277 -1.5961 -0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 0.2064 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 0.3058 0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8343 -0.8037 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -0.6903 2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 0.8001 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 -0.7523 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -2.1861 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 1.6836 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 -0.5426 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 -1.9215 -2.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -3.3613 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 -3.2675 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 2.7713 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 0.2856 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 -1.1355 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 0.5210 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 -0.9003 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 -0.0719 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 3.3219 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9633 3.0511 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 1.6248 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 1.3851 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1690 -0.0253 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 -1.0385 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2098 -0.3531 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 -2.3302 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1733 -2.5548 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 0.3978 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 0.1361 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 -1.2100 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -1.2252 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 1.2642 3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 1.2547 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 0.1575 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -0.7832 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 -2.2438 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 -2.3638 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 2.0378 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 1.7237 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 -1.8567 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -1.8551 -3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -4.3005 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -3.4045 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 -3.4113 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -4.0765 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 0.7661 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 -1.7795 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 1.5987 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -1.3598 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 0.1119 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 3.1649 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 4.3633 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 3.7675 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 3.2258 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 1.4521 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 0.8975 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 1.5838 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4636 2.0914 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 -0.8333 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6745 0.3939 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 -3.1356 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6033 -3.5447 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 17 2 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 3 52 1 0 0 0 0 4 29 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 19 21 2 0 0 0 0 19 51 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > 70407674 > 1.2 > 1 57 68 314 274 42 45 156 331 330 287 230 65 370 103 142 401 189 89 244 235 167 185 172 79 33 171 343 390 308 240 297 289 241 140 381 264 286 275 252 55 376 341 383 365 116 202 296 364 64 195 24 354 61 69 232 303 19 200 239 312 295 373 395 170 253 183 131 54 323 326 208 276 15 144 272 50 214 44 114 12 205 165 152 254 246 282 63 357 46 22 136 141 104 320 324 176 247 273 169 243 300 267 248 164 388 351 327 43 198 96 363 132 358 76 316 201 359 20 397 268 224 94 122 393 311 92 352 284 225 9 147 59 313 228 191 196 255 367 369 160 242 384 99 290 175 356 372 115 333 150 162 48 353 100 18 398 74 84 329 138 227 309 328 278 151 336 305 319 302 108 332 271 277 88 259 118 294 111 325 279 52 236 127 178 344 77 229 159 281 349 387 7 360 146 75 86 120 221 379 177 209 117 153 292 338 346 251 148 207 260 107 310 112 362 261 53 350 342 8 67 35 28 391 335 203 307 31 219 93 149 90 216 231 378 212 256 157 361 129 102 380 143 16 126 366 193 355 187 66 37 238 317 135 315 400 173 385 155 223 36 402 265 233 280 184 245 133 98 60 49 139 27 348 298 121 377 392 134 137 293 32 154 217 306 371 318 291 210 211 299 188 249 83 25 266 257 6 258 72 23 26 182 304 124 374 301 70 181 321 38 215 322 119 174 145 80 29 206 190 269 186 199 337 179 339 85 41 73 285 87 163 5 204 125 91 237 389 123 113 3 47 14 58 106 340 78 220 194 270 105 250 382 192 404 97 109 158 375 82 386 13 180 334 262 71 51 34 17 234 345 95 62 403 110 30 213 10 21 161 394 128 197 2 56 226 263 130 166 168 218 347 368 222 396 11 39 399 288 81 283 40 4 101 > 38 1 -0.19 12 0.06 13 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 0.19 21 -0.15 22 -0.15 23 0.3 26 0.14 27 -0.14 28 -0.15 29 0.16 3 -0.73 30 -0.15 31 0.16 32 0.1 34 0.1 35 0.1 36 0.1 37 0.1 4 -0.62 5 -0.19 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 6 0.09 63 0.15 64 0.15 65 0.15 66 0.15 7 0.14 8 -0.2 9 -0.2 > 12.8 > 6 1 2 acceptor 1 3 donor 1 4 acceptor 6 13 18 19 20 21 22 rings 6 4 27 28 29 30 31 rings 6 7 10 11 14 15 16 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 043255FA00000001 > 81.6649 > 30.447 > 10169797 241 17827665821755443147 10815517 723 17844233241124043015 11828532 37 17605000393974228771 11963148 33 18336818728160768294 12977781 61 17980189786897649734 13911882 115 18272935977146354087 15927050 60 17692531534807701436 17349148 13 16444486567586251656 21223535 225 13190601812518149527 21781051 124 18202284672399644278 255183 313 17845066594155752182 32027 91 17764024666937015375 329604 57 18187081762927595789 4280585 95 18186792604781848569 437795 51 17417524843321721656 439807 62 17676491700847559947 613672 6 18408611362087910255 > 614.86 14.29 4.02 2.08 13.68 1.16 0.09 -5.87 -2.17 2.35 1.94 -1.69 -0.89 1.61 > 1292.387 > 346.9 > 2 5 10 $$$$