131751066 -OEChem-09042103023D 43 44 0 1 0 0 0 0 0999 V2000 -1.3979 -1.1645 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 2.8972 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 0.3038 2.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 2.8883 1.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -1.4569 -2.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 -3.0894 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 -1.2312 -0.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 2.5609 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 1.3974 -1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 -0.7943 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 0.5184 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -0.6944 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 1.7172 -0.1757 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9479 0.5151 0.7134 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3843 1.8125 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 -1.9180 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -1.3506 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -1.7269 1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 -1.3934 2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 -0.6599 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 0.6183 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -1.2434 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 1.3131 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -0.5487 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 0.7295 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 0.7380 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 0.5246 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 -1.6101 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 -0.6236 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 1.6651 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 0.6113 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 2.0655 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 2.8248 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 -0.5165 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 2.9365 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 -2.1767 -3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -2.2437 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 -1.6850 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 1.0877 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 -2.2392 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6519 -1.0153 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 2.7986 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 0.8395 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 33 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 M END > 131751066 > 0.8 > 1 325 151 62 57 218 109 331 281 215 292 278 189 313 334 318 174 115 280 122 175 306 297 231 301 87 247 169 333 48 296 192 262 36 299 111 322 323 145 161 172 96 285 12 208 179 289 139 21 149 222 202 234 310 249 167 137 141 94 275 312 157 286 219 216 103 153 79 290 90 106 225 46 158 164 258 42 238 156 3 291 300 44 317 240 163 242 171 276 232 97 86 26 54 277 181 304 248 130 134 288 173 60 184 305 255 212 27 214 159 16 272 191 88 321 328 82 34 120 220 61 303 257 78 22 196 55 337 14 201 193 268 58 332 64 76 298 144 150 18 315 302 270 8 279 243 217 165 235 53 50 282 287 295 246 186 117 33 160 4 187 308 75 267 198 140 254 17 32 107 84 162 253 260 176 245 205 114 195 13 237 324 25 265 271 314 105 45 95 127 239 133 5 135 166 66 233 200 65 43 39 252 329 91 294 136 6 11 326 77 178 70 230 244 336 112 250 10 183 319 119 20 261 98 9 170 283 49 128 293 123 142 131 256 309 182 56 206 203 89 259 190 81 251 223 188 31 100 213 168 199 330 37 209 80 116 266 207 311 47 30 284 320 69 19 15 185 2 118 40 147 221 152 67 177 146 155 327 63 228 132 24 180 154 68 110 148 104 7 29 71 274 227 241 126 93 307 101 74 226 35 102 316 224 129 269 273 99 85 38 41 124 236 52 335 83 121 51 143 23 28 204 92 194 229 113 138 108 197 72 73 264 210 125 263 211 59 > 34 1 -0.43 10 0.34 13 0.28 14 0.28 15 0.28 16 0.66 17 0.71 18 -0.14 19 -0.18 2 -0.68 20 0.03 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 3 -0.68 33 0.4 34 0.4 35 0.4 36 0.5 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.45 43 0.45 5 -0.65 6 -0.57 7 -0.57 8 -0.53 9 -0.53 > 6.2 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 5 6 16 anion 6 10 11 12 13 14 15 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 2 > 1 > 0 > 0 > 1 > 16 > 07DA5C9A00000001 > 77.5156 > 71.125 > 10165383 225 17489039188436681403 10366900 7 17385446483747712137 10498660 4 18187914131810421508 10906281 52 18268432344362239061 12173636 292 18271792558216078119 12363563 72 13973694948717440930 12714826 92 17130707360590769678 13224815 77 17603855719968158506 13583140 156 17677044625724559857 14251751 93 18337669720263901972 14251757 17 17771363984566787308 14787075 74 17822856523514570595 15163728 17 17629497302096764585 15183329 4 17530685412612333838 15664445 248 16690726942317590287 16752209 62 18058145303098190055 17349148 13 10015860985756772272 18186145 218 17748817541014896818 18219364 16 16877929560376961062 18785283 64 17766286379714398639 19930381 70 17115783878202750709 21756936 100 18260272975339683768 21864079 5 18113609058970123760 23227448 37 18408044009143942891 23419403 2 16666838940261567707 23557571 272 17488159669075592586 2637199 183 18187371995753878458 312423 11 18261659424826631530 3729539 64 17199412311974183366 392239 28 17822593680068761985 469060 322 14997127054309050611 474 4 17967811665306297354 5161694 15 16056874741081865338 633830 44 18186520982301982562 6442390 28 16950859080263549018 7399639 24 14759231276789419123 > 461.66 8.97 2.89 1.8 6.52 0.98 -0.2 3.52 -0.24 -1.2 -0.43 -0.71 -0.86 -2.21 > 989.187 > 251.5 > 2 5 10 $$$$