89862 -OEChem-04252400453D 39 39 0 1 0 0 0 0 0999 V2000 -3.2289 2.0691 -0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 2.0498 -1.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 1.7743 1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 -0.9267 -1.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 -0.1151 -0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 1.1918 0.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 -0.4680 1.8997 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 1.4082 -0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1798 0.2104 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -1.0795 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 1.2193 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 1.5350 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 -0.2073 0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1610 1.7725 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -1.9400 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -1.3737 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -3.1299 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 -2.5637 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -0.3895 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 -3.4417 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 2.4046 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 2.2852 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 0.4465 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 0.0422 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 0.7520 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 1.9564 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 1.3725 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -0.9464 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -1.7120 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -0.7033 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -3.8141 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1905 -2.8075 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -0.3455 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 -1.4427 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 -4.3685 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 1.5637 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 2.6138 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 3.2996 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -1.0519 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 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 13 19 1 0 0 0 0 13 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 89862 > 0.8 > 1 32 88 216 315 260 301 113 137 343 107 11 292 125 278 246 357 207 58 358 66 261 50 129 282 52 21 317 79 162 370 149 327 178 273 132 340 84 119 308 264 224 82 126 275 347 344 86 168 237 363 280 360 334 284 369 76 325 257 55 212 161 330 40 24 196 349 329 42 225 320 103 44 166 101 54 364 300 198 285 70 190 208 331 351 243 165 172 75 171 232 138 313 90 252 85 81 286 250 128 67 271 78 152 53 176 263 305 112 356 158 94 109 239 371 267 254 353 47 46 319 160 64 219 93 339 14 290 142 203 20 291 102 276 274 12 314 35 361 60 256 2 222 199 159 111 352 188 337 359 187 355 350 346 124 240 242 367 215 170 268 338 59 151 362 97 336 223 68 192 312 63 270 31 303 91 288 259 130 354 38 92 29 141 217 342 108 177 48 265 262 299 98 204 218 365 157 323 183 77 238 341 209 184 83 69 241 324 221 298 289 65 163 73 281 255 140 16 17 33 3 227 279 248 249 104 154 148 27 335 175 251 36 45 205 201 74 236 105 115 135 99 18 194 304 310 311 200 96 41 145 309 89 211 25 295 26 156 214 253 127 10 19 173 43 297 206 197 210 296 153 174 245 56 229 118 164 5 302 230 146 136 9 287 37 106 8 30 322 139 189 332 143 193 228 318 150 326 368 147 231 366 71 283 120 220 114 34 186 244 6 121 39 258 51 7 15 306 72 235 345 213 316 269 133 167 100 185 226 22 266 307 144 277 110 294 61 333 80 28 247 191 328 180 181 155 202 195 131 116 169 95 123 57 293 348 321 122 134 179 4 233 87 117 23 234 182 272 49 13 62 > 30 1 -0.43 10 -0.14 11 0.06 12 0.57 13 0.33 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.57 20 -0.15 21 0.28 25 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.36 34 0.36 35 0.15 39 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 0.36 9 0.14 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 19 anion 6 10 15 16 17 18 20 rings > 21 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 00015F0600000001 > 41.0413 > 45.73 > 116883 192 18267307710299585038 12422481 6 18125191357950557227 12506688 2 17758954118540587115 12553582 1 17690840485564836127 12592029 89 18192994820840549753 12788726 201 18265900344148183459 13140716 1 18411410722175026200 13726171 33 18267887110743050156 14178342 30 18263624282407245152 14223421 5 18125999609938147184 14866123 147 18410294692456685115 16752209 62 18410846694432453927 19591789 44 17906173953780552207 20681677 155 18410857634062361912 20871999 31 18408891754468767430 21634736 98 18043248157508198274 23184049 29 18264762345402805286 23558518 356 18189619512889271833 23559900 14 18270397338158609140 4340502 62 18199472074374281289 58807428 26 18266739087205880457 81228 2 18195799885477489529 9709674 26 18199740496216852972 9981440 41 16481012562567018129 > 392.86 7.66 3.73 1.27 6.14 1.6 -0.14 -0.79 -0.73 -4.81 -0.61 0.82 -0.11 -0.04 > 802.377 > 225.8 > 2 5 10 $$$$