21234031 -OEChem-03292402593D 52 56 0 0 0 0 0 0 0999 V2000 3.6625 -0.1011 -0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 3.7671 0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 -0.6519 1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7614 0.0921 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6399 -0.2983 1.9688 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -0.4277 -0.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5296 0.1289 0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -0.2764 -0.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 2.3719 0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 4.2252 0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1601 3.0467 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 -0.3727 0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 -1.6011 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 0.5762 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4998 -1.2272 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 -0.2858 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 -2.9174 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9833 1.9996 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4636 -2.2119 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 -3.8842 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 -0.4302 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1786 -3.5399 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 3.1153 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 -0.0484 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -0.2096 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -0.2820 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 -0.4566 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1650 -0.1405 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 0.2013 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -0.5026 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4233 0.0156 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -0.2138 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3850 0.3573 -2.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5332 0.2643 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6205 -0.0820 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 -1.0685 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 0.6671 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 -3.1907 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4091 -1.9545 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 -4.9235 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9134 -4.3139 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -0.0932 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 -0.5891 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 -0.3344 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 0.2807 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -0.6764 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7368 3.8813 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6688 2.1696 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -0.0177 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 0.5510 -3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4924 0.3921 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5627 0.0239 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 21 2 0 0 0 0 4 35 1 0 0 0 0 4 52 1 0 0 0 0 5 35 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 42 1 0 0 0 0 9 18 2 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 32 2 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 33 2 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 M END > 21234031 > 1 > 3 323 327 359 255 329 199 168 258 134 117 266 340 144 261 288 335 245 216 333 295 109 247 368 152 215 345 118 346 238 77 180 142 287 332 176 285 200 115 166 290 365 301 147 360 188 375 68 124 355 187 219 110 127 98 193 372 337 204 334 19 341 236 138 279 140 306 173 314 41 175 377 370 218 317 256 374 83 313 249 274 239 128 277 251 307 322 378 318 207 369 225 363 237 105 48 87 276 51 220 298 286 330 178 177 135 201 123 319 364 159 309 208 214 102 121 156 42 356 262 46 349 280 344 70 294 112 273 284 321 101 203 316 27 339 371 242 194 320 172 202 278 88 267 157 171 325 350 63 367 72 76 25 348 211 114 149 362 107 143 120 13 104 305 289 184 61 235 281 331 226 132 343 221 326 89 136 376 146 20 312 347 198 54 297 324 336 151 145 283 222 113 223 186 154 366 357 94 45 97 296 352 304 26 244 85 217 65 122 12 170 18 228 342 209 52 197 373 82 338 268 165 37 183 95 351 243 240 227 125 22 246 164 302 91 8 358 229 250 92 232 111 291 84 78 93 310 103 190 71 55 361 248 253 191 182 254 179 311 15 108 139 43 81 195 308 257 137 299 303 130 1 185 282 99 14 315 269 141 162 129 59 181 354 44 231 11 233 23 29 234 73 212 57 196 153 271 328 56 106 131 133 148 163 300 174 79 292 80 5 241 60 158 116 293 2 49 260 155 230 75 263 96 100 86 224 353 272 264 39 69 4 167 50 74 169 40 17 213 161 16 64 259 90 189 9 35 265 275 205 62 270 10 67 150 28 66 6 47 21 192 38 252 33 7 160 24 126 53 206 210 36 119 58 31 34 30 32 > 50 1 -0.28 10 -0.41 11 -0.88 12 -0.51 13 -0.15 14 0.19 15 0.23 16 0.32 17 -0.15 18 0.29 19 -0.15 2 0.24 20 -0.15 21 0.57 22 -0.15 23 0.37 24 0.05 25 0.09 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.09 32 0.47 33 -0.15 34 -0.15 35 0.63 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 49 0.06 5 -0.57 50 0.15 51 0.15 52 0.5 6 0.05 7 -0.57 8 -0.37 9 -0.41 > 8 > 16 1 1 acceptor 1 11 donor 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 3 10 11 23 cation 3 4 5 35 anion 3 6 7 14 cation 5 1 25 26 27 30 rings 5 2 9 10 18 23 rings 5 6 7 13 14 15 rings 6 13 15 17 19 20 22 rings 6 24 28 29 31 33 34 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0144016F00000003 > 68.0438 > 81.37 > 100830 39 18412544293304753545 10299344 5 18113335323630352210 10411042 1 18195527228886549023 11315181 36 18040154020593273167 12082328 90 18412824672864324630 12089408 11 18113054935955165526 12144600 37 18342462496029643214 12664476 115 17775283863768479609 13885169 127 18411700984997514250 14856354 85 18339645646324248095 15328684 2 17968645030722465096 15419008 47 17847061090562403841 15419008 91 17845920893263346600 15444296 121 18335143132785175639 15461852 350 18410862070694792590 15510794 2 17418094346957464190 15554971 5 17821730550977905556 1577012 14 18040995107521465544 16989713 51 18059287773327049823 16992752 21 18336265730558610315 17686467 74 18187927351651498636 18608769 82 18201721798843218895 21792961 116 17489590030935219930 23522609 53 17895773806580324212 3178227 256 16558756749925225726 335507 130 18410016562837264543 4073 2 18338801109234310247 4339292 15 17917140715381154535 437795 160 18410848889698572546 58083652 198 16081089303478757444 6057620 51 17967814976362378171 6691757 9 16588030121084192042 > 656.07 35.25 3.58 1.3 66.77 2.18 -0.1 -4.55 0.49 -16.54 -0.07 3.4 -0.17 -1.15 > 1462.704 > 349 > 2 5 10 $$$$