7097227 -OEChem-12282219253D 38 39 0 1 0 0 0 0 0999 V2000 0.7874 -2.6984 -1.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 -0.7029 0.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -1.0964 2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 3.8522 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 2.8929 -2.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -1.4556 0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -0.4866 -1.3688 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -0.9988 -0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4960 0.3139 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -1.5544 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -2.5825 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 -0.3844 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 0.2754 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -2.2767 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 1.5282 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -1.6024 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 0.1901 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -0.9321 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 1.4860 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 1.4007 2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 2.0370 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 2.7949 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 -1.7775 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 0.5583 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 0.1600 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -3.5692 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 -2.6797 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 -1.1504 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 1.7275 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 1.3199 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 -2.3203 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2737 -0.2550 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 -0.2928 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 1.9821 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 1.8476 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 2.9765 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 -0.6760 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 4.6792 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 18 2 0 0 0 0 4 22 1 0 0 0 0 4 38 1 0 0 0 0 5 22 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 19 2 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 7097227 > 0.8 > 1 236 337 109 334 352 71 359 76 134 294 262 320 276 245 292 33 54 83 225 198 302 82 319 93 291 80 351 72 180 328 121 220 266 184 259 61 299 25 53 191 188 159 24 49 253 136 187 325 306 237 269 157 353 213 335 315 104 168 350 267 57 193 96 45 192 18 42 47 130 201 85 313 166 56 234 293 28 150 98 339 39 298 221 59 117 169 110 34 199 287 300 23 120 343 37 279 12 152 358 251 27 13 173 21 182 238 211 303 35 176 95 126 60 289 101 295 154 103 174 90 118 227 141 317 51 160 275 204 250 203 178 283 314 5 164 63 349 239 105 66 327 124 304 240 2 113 89 249 75 41 356 165 128 111 348 78 286 264 170 326 116 38 74 149 222 331 87 67 177 62 91 190 140 345 9 324 52 209 310 243 100 285 14 131 31 148 277 252 273 282 242 321 132 183 48 232 20 194 205 133 235 231 58 125 69 196 26 329 309 255 215 8 332 99 50 318 268 7 64 153 305 44 244 272 355 354 278 108 158 102 94 228 55 263 172 3 145 135 22 46 223 123 114 248 297 36 200 122 357 288 137 112 179 224 256 139 162 342 86 247 340 151 261 77 161 155 185 146 143 330 16 260 197 284 81 229 322 106 274 226 167 30 217 144 311 280 84 175 129 181 257 138 346 17 147 308 4 40 15 212 290 202 163 281 127 92 115 316 271 73 265 171 156 312 254 233 119 32 246 336 230 323 11 206 43 338 210 186 333 218 68 6 214 189 307 216 65 219 19 296 241 195 207 88 79 142 341 208 270 347 10 29 301 70 344 258 97 107 > 29 1 -0.57 10 -0.18 11 0.24 13 -0.15 14 0.57 15 0.06 16 -0.3 17 -0.15 18 0.66 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.66 28 0.37 3 -0.57 31 0.15 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.5 4 -0.65 5 -0.57 6 -0.73 7 0.03 8 0.36 > 8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 2 3 18 anion 3 4 5 22 anion 5 7 10 12 13 16 rings 6 12 13 17 19 20 21 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 006C4B8B00000001 > 33.2235 > 61.106 > 11640471 11 18340215162490828197 12156800 1 12312661885979476441 12166972 35 18339905095901205263 12403259 327 17242195482073649361 12507557 5 18260822713478129115 12553582 1 18264781973303608652 12633257 1 18187083914605672479 128993 33 17973756797407595069 13134695 92 17894623721965318552 13583140 156 17603583028410915995 13965767 371 17837762335931581282 14123250 116 17979940510937010965 15003188 8 17979346465552482433 15238133 3 17533513235014859556 17093844 170 17327176546595560692 17980427 23 18201143425914905848 18981168 100 18054261836450540967 192875 21 18342161302409118255 20715895 44 18266725897657038445 21141583 151 16974505430216747492 21864079 5 18339657722917046781 22749437 52 18343863324844284587 23419403 2 15462595449700128606 23557571 272 17131824396017273183 23559900 14 17274533223106811570 474 4 18339084778917911259 513202 73 17466776083972638170 57100710 29 18271813375974880713 > 413.44 7.06 3.69 1.86 0.78 2.02 0.34 1.38 1.21 1.23 -1.52 0.41 0.38 -2.52 > 874.521 > 230.9 > 2 5 10 $$$$