71489533 -OEChem-04192418173D 64 66 0 1 0 0 0 0 0999 V2000 -0.6467 1.0720 -2.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 4.8132 -0.8425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 0.1268 1.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 3.5717 0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7249 -0.7369 -0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -0.7761 -0.7095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 1.4219 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7223 -1.3338 -1.7876 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 1.4787 1.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -0.7027 -0.6049 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0832 -1.7822 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -1.7277 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 2.7471 -0.2644 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8020 0.6852 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -2.2167 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 3.0581 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 -1.9571 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 -1.1908 -2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 2.0856 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 -0.3485 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 -2.8572 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -0.5369 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 2.4007 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 3.7156 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7659 -2.3073 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 -0.0713 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -3.2134 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4464 -2.9417 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -0.2489 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4061 -1.4418 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 0.7801 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7434 -1.6056 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7597 0.6163 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4202 -0.5766 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 -0.8368 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -2.7746 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -1.6867 -2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 2.8294 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 4.0851 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 3.0195 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -1.0971 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 1.0434 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 -0.7185 -3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 1.0556 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6516 2.1449 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5552 -1.0254 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 -3.0760 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -1.5998 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 0.0222 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0048 2.3208 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7379 3.4255 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7967 -2.0952 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 -0.6226 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 0.9832 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -3.7073 2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2442 -3.2264 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2065 1.6668 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1799 0.5229 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -2.2513 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 1.7132 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 5.4493 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2525 -2.5373 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2755 1.4253 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0332 0.0723 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 24 1 0 0 0 0 2 61 1 0 0 0 0 3 20 2 0 0 0 0 4 24 2 0 0 0 0 5 34 1 0 0 0 0 5 64 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 42 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 38 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 25 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 M END > 71489533 > 1.2 > 1 161 241 92 194 204 34 108 360 344 96 170 19 311 214 156 89 219 9 101 207 231 144 236 354 97 252 310 82 47 112 171 287 95 42 57 202 264 175 201 243 90 169 211 8 203 293 359 316 200 229 174 308 324 107 21 263 302 116 297 56 331 233 51 238 141 45 106 320 66 68 79 340 135 14 251 303 186 322 328 338 272 304 77 337 148 285 255 52 284 31 74 85 246 41 133 268 27 152 221 7 271 279 178 334 315 222 242 330 299 72 343 102 53 87 234 198 130 129 345 273 245 123 362 146 350 232 335 100 50 342 58 327 365 192 196 25 150 44 110 292 298 361 83 253 195 147 266 81 55 240 321 326 249 35 176 142 151 228 149 132 168 20 213 159 180 155 157 182 91 63 115 325 99 358 283 339 65 197 28 153 98 313 224 75 237 363 122 216 250 290 347 183 114 24 11 61 230 291 84 191 70 5 357 48 267 39 126 33 105 119 281 67 40 179 138 86 289 163 136 318 13 134 274 212 288 220 305 346 2 10 30 261 118 164 351 189 355 127 139 367 172 128 227 199 329 260 16 208 113 121 143 88 218 12 193 275 173 76 162 306 190 364 38 352 296 29 188 15 280 317 43 6 18 341 69 177 209 140 103 282 80 23 62 309 257 226 248 187 109 125 104 259 300 356 301 349 225 64 294 22 332 160 49 215 366 60 239 262 336 353 185 165 277 210 235 278 73 131 276 17 247 181 158 323 154 244 205 32 269 166 26 54 319 254 184 145 270 3 312 111 117 37 314 36 94 286 333 4 206 120 137 307 295 256 167 348 59 78 124 71 223 258 265 217 46 93 > 47 1 -0.57 10 0.36 11 0.18 12 -0.18 13 0.36 14 0.57 17 -0.15 18 -0.3 2 -0.65 20 0.57 21 -0.15 22 0.06 23 0.27 24 0.66 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 4 -0.57 41 0.37 42 0.37 43 0.15 46 0.27 47 0.15 5 -0.53 52 0.15 55 0.15 56 0.15 57 0.36 58 0.36 59 0.15 6 -0.73 60 0.15 61 0.5 62 0.15 63 0.15 64 0.45 7 -0.73 8 0.03 9 -0.99 > 14 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 2 4 24 anion 5 8 12 15 17 18 rings 6 15 17 21 25 27 28 rings 6 29 30 31 32 33 34 rings > 34 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 0442D7FD00000001 > 57.7841 > 76.273 > 11578080 2 17346045450855934551 12082328 90 18411697665847657350 12104220 1 18260829293336306738 12788726 201 18262780900684907907 14118638 360 18335130983182655194 14856354 85 18410008832170172134 15064986 266 18410300220807016970 15338160 23 18341894065101417417 15444296 121 18409453600684386345 17686467 74 18336820979862588312 21236236 1 18342734109265010854 21795232 338 18131066061151208416 21927370 108 18335708264365439201 25269216 80 18264790856103092366 3552219 110 18113908199010582524 44426699 300 15576428931889667627 497634 4 17967803930481797366 513202 73 18343018895767320130 57527573 199 18269563732962862805 5912855 24 18262231115154538650 70634741 139 17749103426711920126 > 650.43 21.66 4.66 1.66 57.14 4.58 -0.38 -10.18 5.02 -8.8 1.03 -2.37 -0.57 -0.81 > 1372.406 > 363.6 > 2 5 10 $$$$