67878575 -OEChem-05062400593D 47 50 0 1 0 0 0 0 0999 V2000 4.1527 -1.5852 0.0561 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 2.6378 -0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 2.2922 1.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 0.0260 -0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 0.9293 0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0007 -0.5883 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5223 -0.4809 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 -1.9644 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9970 -1.8784 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 -2.8319 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3137 0.5325 -0.4342 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7947 0.3959 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 1.8923 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 0.2630 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 0.4044 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 0.1384 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 0.2796 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 0.1466 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 0.0421 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -0.0696 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -0.8720 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 0.4847 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 -1.4700 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7935 1.2683 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 -0.6720 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0235 0.6796 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -0.6062 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8893 -0.2334 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9017 0.2768 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 -2.3637 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 -1.9347 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1867 -1.9337 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9304 -2.1362 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 -3.6066 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4904 -3.3375 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 0.4980 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 0.2544 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 0.5029 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 0.0352 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 0.2926 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 3.5096 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 -0.7963 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 0.9938 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 -2.5247 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 2.3253 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0639 -1.1152 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9260 1.2846 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 41 1 0 0 0 0 3 13 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 67878575 > 0.8 > 1 256 171 96 199 175 42 275 115 213 110 357 381 196 230 214 108 31 358 68 80 231 116 269 35 136 330 270 200 120 167 363 298 20 344 149 95 162 372 111 361 133 148 122 22 356 24 118 368 157 155 312 105 64 286 352 278 248 322 296 127 350 97 39 293 93 161 126 387 32 291 272 169 88 349 342 154 371 314 190 179 223 60 266 273 345 151 396 241 146 165 317 73 189 340 123 307 379 274 367 129 209 177 65 346 30 310 237 325 354 246 283 376 394 252 168 144 78 244 385 253 374 100 192 301 180 324 197 92 117 106 138 288 128 86 341 85 107 380 315 267 54 294 90 132 10 49 251 254 12 332 303 264 295 98 369 262 242 44 45 27 382 384 205 142 164 119 224 145 236 225 57 362 158 62 290 147 21 163 114 282 130 28 69 334 261 46 281 6 16 302 103 289 70 34 102 67 339 326 222 279 75 373 63 195 319 176 203 395 247 215 170 280 305 359 19 226 113 109 43 207 391 202 37 386 87 160 185 327 228 329 66 239 17 219 25 181 74 323 365 343 134 351 51 182 227 285 135 389 153 61 26 320 191 234 121 36 139 208 47 59 333 257 72 271 81 156 14 235 390 250 58 218 210 56 366 131 82 206 188 378 311 258 94 99 336 53 204 229 15 33 321 287 338 7 18 201 150 313 328 11 71 141 377 50 233 91 263 112 347 5 337 243 3 299 186 308 364 284 9 137 392 48 183 306 375 249 297 316 124 104 77 41 23 140 143 221 13 335 232 277 166 89 388 216 79 38 304 240 220 173 2 159 29 184 211 8 198 245 331 276 318 178 174 194 76 255 370 260 55 83 268 40 52 84 4 101 172 383 300 193 259 212 125 355 348 265 353 187 217 309 238 393 152 292 360 > 30 1 -0.08 11 0.2 12 -0.14 13 0.66 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.46 2 -0.65 20 0.2 21 0.04 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.5 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 13 anion 5 1 5 20 21 22 rings 5 6 7 8 9 10 rings 6 12 14 15 16 17 18 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 040BBEAF00000001 > 66.0586 > 45.804 > 10 15 17846500348142641551 10076449 9 13479141203382632777 100830 39 18340769256375081777 10299344 5 18409450297590914698 11135609 99 17824269417742731587 11315181 36 18260548927215467293 11524674 6 16773798129941633127 12082328 90 18341330020221304228 12091667 2 16443063876796371997 12166972 35 18409451422856957376 12236239 1 18131349692312219112 12516196 113 18040714766870016020 12539745 222 18059583516701803163 12596602 18 18411981347482477312 13288520 33 18259703411384624263 13782708 43 17531800235276625170 13885169 127 18409730646879791088 14251764 18 17561082523030108270 14556957 393 14634871907572963007 14849402 71 18264212576921391228 14856354 85 18411143562830501239 14933364 13 18413107256111343824 15183329 4 16128653038139972308 15352257 5 18410012139459072170 15461852 350 13118286996782566827 15716309 27 18343301487298312743 17093844 174 18040996216066555093 17780758 139 18409167723661576631 17844677 252 18413393146008661673 18335252 98 18411984684862372850 18608769 82 18342174509539606898 19611394 137 18271812379558312043 20105231 36 17632587063041597158 21130935 74 18334009454988193418 21150785 3 17385443245659193298 21315759 40 18040716957334738392 21315763 28 18408886235499277264 21623969 137 17989211447185840454 21792961 116 17846780672062776968 22224240 67 17458341962324579298 23081809 10 16443337642359546872 23424782 7 18334577979719272938 23516275 137 18193856863205239714 23522609 53 17677918754686201724 23569943 247 17679857116624583562 24771293 8 17530969103312297364 3178227 256 17418095442822691666 328311 84 18131073727857677230 335507 130 18410576231994535694 3383291 50 17604155942926231435 3663271 9 18410011009739631746 4073 2 18261115179550704082 4325135 7 18261110798325170695 44317340 157 17774716567672327040 4938544 92 18041837312629239333 5385378 56 14404917872833746940 57527295 17 14201938174482480157 5969126 39 16153416260316317303 9831232 110 18268717109105057886 9953998 17 18411143528829290001 999808 66 18342741844665031059 > 516.33 24.86 2.13 1.07 25.6 0.19 0.28 5.22 -2.34 -4.08 -0.19 -0.71 -0.2 0.87 > 1109.407 > 286.2 > 2 5 10 $$$$