69590831 -OEChem-04242410063D 53 56 0 1 0 0 0 0 0999 V2000 4.4104 2.6126 0.0737 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 2.2022 1.1666 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8277 -0.6523 1.6000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5864 0.4538 -0.1114 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5939 -1.4515 -0.4086 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -2.9824 1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -3.3696 -1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 -2.0311 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 3.1570 -1.1072 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -3.8620 -0.0262 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2255 -1.2277 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -1.7057 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -4.2461 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -3.3461 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -2.1084 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 0.0947 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 0.9296 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -0.8688 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 0.4480 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 3.5445 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 3.2247 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 3.6340 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 2.3915 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -3.0729 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 1.7136 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 1.2812 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 1.4915 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 4.5225 -1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 0.4043 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 0.6265 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 0.8368 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 -0.2962 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 -2.3482 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -4.7613 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 -4.6040 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 -5.0650 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -4.0195 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -1.7563 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7606 0.4711 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 -1.2372 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 1.0765 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 4.6115 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 3.3612 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 1.4451 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 1.8154 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 4.0025 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 4.8478 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 5.4195 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 0.3018 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 0.6663 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 -2.1660 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 -1.4321 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 -2.6983 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 24 1 0 0 0 0 7 33 1 0 0 0 0 8 24 2 0 0 0 0 9 22 1 0 0 0 0 9 23 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 24 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 31 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 69590831 > 1 > 1 16 223 161 266 373 364 24 164 280 252 269 336 227 276 389 368 15 226 85 267 258 148 253 317 134 8 112 64 321 354 301 59 176 352 320 240 386 182 372 333 95 71 197 146 58 30 122 390 235 173 203 278 87 350 159 340 6 241 60 257 274 120 300 141 57 116 61 27 299 20 218 62 341 231 107 97 295 356 35 298 37 367 234 23 304 73 277 191 330 34 91 202 79 194 157 49 40 205 127 349 69 212 319 149 220 382 210 158 119 338 339 66 31 393 135 144 17 271 270 201 104 167 397 268 230 140 89 281 65 162 86 297 22 165 189 331 13 345 204 47 11 337 288 273 243 92 125 128 2 286 52 105 221 211 48 26 380 260 155 67 292 174 357 199 177 322 29 131 136 56 14 18 99 224 111 55 302 279 291 45 42 137 170 215 263 129 265 377 262 41 147 324 133 102 7 242 308 75 169 383 72 303 50 185 348 81 312 186 355 123 394 74 118 78 315 12 287 138 351 374 80 183 130 361 142 256 28 153 378 51 261 376 178 335 63 342 21 33 151 353 145 326 90 88 43 179 32 172 208 254 113 44 384 94 284 207 371 369 360 249 100 385 160 209 275 117 166 311 103 399 328 143 246 84 237 126 327 244 294 313 132 150 39 188 53 195 168 343 398 139 181 4 365 216 193 306 68 245 121 232 344 395 332 309 250 98 25 283 323 401 247 192 346 334 307 3 366 272 36 233 175 363 5 109 219 83 388 392 46 108 379 213 229 375 154 96 239 325 152 255 316 77 106 318 347 114 70 329 101 362 264 391 171 190 289 305 225 293 359 248 285 198 222 163 200 217 93 10 370 110 76 228 115 54 358 290 124 238 214 259 251 400 396 184 82 206 296 180 282 187 381 196 314 236 38 156 19 9 310 387 > 42 1 -0.33 10 0.42 11 0.03 12 0.08 13 0.06 14 -0.29 15 -0.18 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.08 20 0.41 21 -0.14 22 0.05 23 0.33 24 0.66 25 0.05 26 -0.15 27 -0.15 28 0.18 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 0.28 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 44 0.15 45 0.15 49 0.15 5 -0.34 50 0.15 6 -0.36 7 -0.43 8 -0.57 9 -0.57 > 8.4 > 7 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 2 9 21 22 23 rings 6 11 12 16 17 18 19 rings 6 25 26 27 29 30 31 rings 6 6 10 11 12 14 15 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0425DF2F00000001 > 71.4591 > 35.555 > 11513181 2 17845667931904029140 12156800 1 17687214258194774100 13122387 1 18339638945520410670 13150687 139 17971216922371304724 13165054 235 17984395668134646967 1361 2 18410294748221986705 14725015 67 17974277733948703259 14863182 85 18338238283930184884 15297060 5 17915746585970422472 161222 619 18190759698179341819 19930381 70 18338234864686973353 20764821 26 18121771991818165398 20775530 9 17908143183632805856 21133410 38 17987235723822849183 21197605 99 18195529431207765875 21344244 181 18129679586164346556 3027735 51 17693659629458123719 338550 245 18120373426071135797 394071 54 18411993455285428673 463206 1 18122904497374802593 5309563 4 18267305330834754036 5776283 40 18269010820443036164 6287921 2 17917154871033828551 653340 110 17116624996362272624 > 642.41 10.27 6.39 1.62 16.8 1.15 -0.03 0.09 1.94 -5.97 -2.04 -0.48 -0.21 0.04 > 1372.378 > 363.4 > 2 5 10 $$$$