24867842 -OEChem-04162402223D 52 55 0 1 0 0 0 0 0999 V2000 -0.5456 -1.0784 -2.5899 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 0.8714 0.0766 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8076 3.9541 1.4100 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 -3.0194 1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -1.4055 2.3329 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8430 -3.3848 1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 -0.2219 -2.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6701 -1.6253 -0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7027 1.8290 -2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1131 0.8561 -0.1552 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4601 -1.6174 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -1.0470 -0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7137 -0.3335 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 0.3014 1.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 1.3599 -1.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 2.3631 0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 0.2631 1.1292 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 4.4849 0.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -0.8471 -0.9418 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4275 -1.7621 -0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4888 -2.2799 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -1.5163 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -0.9203 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 -0.3701 -2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -0.7139 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 -2.1697 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 -0.3533 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 0.3065 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2065 0.8410 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4225 1.6954 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3965 2.3953 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -0.2851 2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 3.5625 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1025 1.3597 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9024 0.7587 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9189 -2.2511 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 0.2012 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 -2.5521 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 0.7189 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 -0.5949 -2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 -1.0497 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 -0.7464 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -1.5127 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3955 2.0867 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 -1.1910 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 0.4270 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 -0.5664 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8916 -3.2596 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7279 -1.6919 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0989 -2.3245 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 4.2933 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 5.4010 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 31 1 0 0 0 0 3 33 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 34 2 0 0 0 0 10 35 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 27 1 0 0 0 0 12 41 1 0 0 0 0 13 28 2 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 14 32 1 0 0 0 0 15 29 2 0 0 0 0 15 34 1 0 0 0 0 16 30 1 0 0 0 0 16 33 2 0 0 0 0 17 35 2 0 0 0 0 18 33 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 44 1 0 0 0 0 32 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 34 35 1 0 0 0 0 36 48 1 0 0 0 0 36 49 1 0 0 0 0 36 50 1 0 0 0 0 M CHG 2 5 -1 10 -1 M END > 24867842 > 1 > 1 280 104 144 401 339 85 284 31 123 360 52 158 346 149 325 199 368 211 78 111 372 366 256 151 174 146 277 302 282 159 73 313 340 283 263 330 88 191 185 344 237 286 386 130 348 359 155 201 349 61 82 281 113 145 233 5 226 77 156 257 347 294 269 365 400 4 287 321 362 180 90 143 338 176 345 195 236 378 96 251 183 396 292 103 336 217 178 147 398 38 214 215 310 303 304 328 238 173 370 259 8 262 367 28 265 198 285 206 393 350 57 395 48 341 254 231 397 388 3 267 179 40 382 392 221 300 162 119 385 334 227 47 148 343 255 202 80 220 203 247 351 108 177 276 373 299 39 140 375 152 243 230 141 53 355 209 171 94 383 72 290 317 264 33 117 133 204 142 106 154 261 318 169 327 138 298 181 118 288 165 234 329 70 250 297 305 377 128 166 193 248 91 32 222 240 316 278 322 342 43 160 110 354 380 358 30 208 92 84 295 260 332 126 319 374 182 212 246 387 83 307 225 324 122 63 379 314 266 306 213 229 356 273 308 29 6 235 399 381 194 164 274 69 315 210 389 136 54 68 109 335 326 161 352 190 357 76 363 93 192 75 361 137 376 196 369 150 394 320 26 270 275 223 197 168 7 44 120 45 127 296 98 253 36 56 391 289 258 60 131 184 268 218 116 170 241 364 252 232 323 102 71 279 153 245 112 163 390 67 172 244 12 16 272 186 293 309 242 331 13 89 249 87 129 115 224 50 219 134 187 55 239 175 271 228 333 81 216 124 189 384 353 46 100 17 24 337 312 41 371 66 37 62 79 200 74 86 11 107 132 311 105 65 301 188 9 20 59 125 58 207 18 15 22 2 139 27 25 35 23 101 135 167 97 157 121 95 49 64 51 42 291 21 34 114 99 19 205 10 14 > 40 1 -0.45 10 -0.86 11 -0.39 12 -0.65 13 -0.51 14 -0.38 15 -0.66 16 -0.57 17 -0.49 18 -0.88 19 0.44 2 -0.37 20 0.28 21 0.58 22 -0.14 23 -0.28 24 0.37 25 0.37 26 1.05 27 0.63 28 0.54 29 0.64 3 -0.08 30 0.14 31 -0.11 32 0.37 33 0.46 34 0.78 35 0.31 36 0.28 4 -0.57 41 0.37 44 0.15 5 -0.9 51 0.4 52 0.4 6 -0.9 7 -0.57 8 -0.22 9 -0.57 > 9.6 > 15 1 12 donor 1 13 acceptor 1 15 donor 1 18 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 16 18 33 cation 3 5 6 26 anion 4 11 19 20 21 rings 5 3 16 30 31 33 rings 6 1 11 19 22 23 24 rings 6 14 15 17 29 34 35 rings > 36 > 1 > 1 > 1 > 0 > 0 > 1 > 4 > 017B740200000001 > 83.0307 > 76.44 > 10 15 16950558908903833934 10369192 42 16917352533154293693 10670039 82 18343295968682166305 10951579 204 18199208217190233652 11135609 99 11602831202719371624 12988421 55 18186796946730079743 13726171 33 17844820192066714841 13782708 43 8070025554330333406 14118638 360 18343578526154140047 14739800 52 18341038640860111827 15289351 153 18412256217321914426 15328684 2 18261380118565585688 15347590 135 18114476621501328403 15357212 105 18057050095349457097 15604295 49 17987228006421246480 15975801 100 18264765471897443416 16112460 7 18188495782410990780 19438510 23 18411704253156104706 19611394 137 18120098536086600315 21424621 283 18410578362050511234 21859007 373 17774993601542200648 21927370 108 17914608613507396199 22122407 14 18335711597672017856 23522609 53 17823153357747941412 2838139 119 18059568122383719356 3418910 222 18410294722869245521 4093350 32 18202281378075598470 4098825 35 18131073684217226390 4169191 19 18040709264668834726 445580 204 18341895177482161904 44802255 64 17418094342778217486 58902169 19 11671781593839593320 5911458 16 18260832592388433992 6201320 215 17988640740753610744 9896288 288 18337678627763271875 > 671.48 24 4.05 1.93 22.66 3.45 -0.2 15.08 -0.01 -8.47 1.6 1.94 -0.65 -3.26 > 1398.412 > 384.8 > 2 5 10 $$$$