51233630 -OEChem-04252413213D 43 46 0 0 0 0 0 0 0999 V2000 7.3523 -0.1063 -1.7486 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 0.2718 1.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 -0.2664 0.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 0.5330 0.6907 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 0.9198 -0.5127 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 2.0854 -0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 1.8032 -0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -0.6791 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -0.1567 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 0.3220 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 0.8509 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 -1.2088 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 0.5435 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 0.9095 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 -0.5814 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 0.5722 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 -0.1501 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 -1.0527 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2357 0.4403 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 0.9384 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 -1.5284 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3744 -0.3715 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 -2.3270 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 -1.7614 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 -1.6779 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -0.7296 2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 0.1800 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -1.1330 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -0.0266 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 1.2974 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 1.8610 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 0.8723 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -1.5198 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 -2.1304 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 1.9136 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 0.1702 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8516 1.1102 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 -1.9063 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8545 1.7693 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 -1.9661 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3669 0.0585 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 -3.4093 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0663 -2.4099 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 51233630 > 0.8 > 1 136 341 87 301 135 239 308 161 252 272 143 317 147 286 267 195 235 73 277 137 251 278 109 148 249 209 345 186 192 159 157 291 112 150 84 354 210 352 94 75 306 164 90 344 213 227 119 275 325 120 321 122 149 57 138 156 245 290 8 107 334 163 58 338 349 347 145 205 89 92 19 113 280 359 236 50 215 65 13 129 330 3 71 264 51 360 98 146 300 12 216 198 351 105 273 242 56 167 11 255 160 194 244 309 183 59 279 337 319 265 45 250 314 69 35 111 320 281 225 24 261 97 199 288 243 91 127 323 331 234 313 134 18 263 178 52 310 7 285 247 154 131 63 116 287 253 302 221 101 303 166 100 82 336 180 158 188 103 175 170 125 315 204 10 114 312 23 304 289 218 228 260 282 88 307 220 201 62 311 185 356 296 4 358 173 283 34 324 48 269 128 346 133 274 229 117 171 257 74 31 259 343 76 332 335 20 176 123 350 83 333 254 86 223 108 268 238 297 37 72 256 93 187 30 162 196 294 140 328 293 219 262 132 141 231 237 95 43 55 232 2 26 115 191 202 110 53 99 305 64 353 40 270 357 22 66 39 342 266 47 233 214 121 142 68 41 295 211 168 106 96 190 182 322 292 189 152 329 222 174 197 206 78 248 124 155 139 153 208 9 102 203 77 230 15 241 258 276 67 284 49 104 327 246 36 60 179 80 172 17 299 226 130 16 224 271 70 318 184 355 46 61 151 126 217 193 14 5 177 79 54 81 207 85 42 6 181 316 38 298 212 240 200 348 326 32 28 25 144 339 29 44 340 118 21 169 33 27 165 > 31 1 -0.08 10 0.3 11 0.3 12 0.45 13 0.57 14 0.32 15 -0.18 16 -0.15 17 -0.15 18 -0.11 19 0.23 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 5 0.31 6 -0.42 7 -0.23 8 0.27 9 0.27 > 6.2 > 6 1 2 acceptor 1 3 cation 5 1 15 16 18 20 rings 5 5 6 7 17 19 rings 6 17 19 21 22 23 24 rings 6 3 4 8 9 10 11 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030DC35E00000001 > 42.7334 > 30.552 > 10554248 39 15863790591541273266 10595046 47 18186798046088343216 11315181 36 18409731768689402485 11524674 6 16630524055428663815 117089 54 18048601722891465875 12236239 1 17895188870398579120 12516196 113 18410855464898272580 12821665 9 17968947520831229188 13288520 33 18412824703466873189 13668630 136 18059862761862265494 13673619 4 18201719596035990889 13685833 64 16917351441689242026 13911987 19 14996274839014709147 1420 363 17203891859952909118 14347424 109 10663816365814503470 14461889 52 18341323492525330978 14528608 73 18187085049247178324 14617045 38 18344145882533257119 14681490 219 17821446863624371060 14767858 380 17458063776791670238 14933364 13 18343302569946504556 15183329 4 18113900463747893822 15348495 7 8790587205469482942 15352257 5 17847063289691212670 15461852 350 12612762323418331931 15716309 27 14548739499757737786 18335252 98 17988927795356614014 18681886 176 18337104661207186376 18927931 339 18342451561358892487 20157964 124 15285354012594735210 20281389 69 12468359063696963862 21150785 3 18333454261681774660 21267235 1 18334858364301668027 21521721 280 16845569859909782794 21585481 151 10735882764514725004 21623969 137 16988567900715802134 21859007 373 10809603914722340978 220451 1 18336548226724285098 22849341 161 15267058181293305498 2297311 6 18342737416933297193 2303208 19 17632853140122161810 23035841 295 18272931609370491434 23081809 10 17676483913470316080 23198884 109 17822010899998237019 23424782 7 18341049726497730562 23522609 53 17969519116660111364 23559900 14 18271234006604424281 24771293 8 17822012043256623628 2767999 5 15791733010108048468 2838139 119 16443063898503200324 3004659 81 18410290332636883954 34797466 226 18272936050989232668 4325135 7 18259703411025876406 465052 167 16630809911577496252 504843 32 15213596636206406642 5207 217 17168145658775892010 5265222 85 18271525407034232702 543368 44 17022903437069474605 5470011 282 17775295963414201676 9981440 41 10303815428036197925 999808 66 17489594480104951703 > 466.98 20.98 1.67 1.39 12.9 0.28 -0.44 4.03 7.91 -2.63 0.27 1.72 0.02 0.34 > 992.261 > 262.5 > 2 5 10 $$$$