67245351 -OEChem-04252421033D 37 39 0 1 0 0 0 0 0999 V2000 1.0558 2.3398 0.4065 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -1.7117 -1.3708 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 -0.0032 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 -1.4896 0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 0.2912 -0.7226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 2.4917 -0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 -0.1649 0.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6596 0.7005 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 -1.3811 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -2.1735 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 0.5079 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 0.7237 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 1.3219 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 1.1185 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 0.3097 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 -1.0784 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 0.9597 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 -1.8167 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 0.2214 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8547 -1.1668 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -0.2843 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 0.9435 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 1.6422 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 -1.3656 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -1.8910 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 -2.3377 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 -3.1610 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -2.0476 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 0.6438 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8659 -0.0882 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0780 1.4942 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 0.6198 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 2.0837 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 2.0405 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 -2.8975 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 0.7273 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 -1.7417 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 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 7 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 67245351 > 0.6 > 1 248 125 213 225 123 345 110 53 326 93 295 113 192 207 222 220 185 164 336 149 310 343 183 148 31 176 82 62 36 337 67 239 304 96 210 284 303 252 184 342 79 315 274 28 23 261 194 330 341 117 250 312 40 147 190 230 266 64 200 262 232 278 203 305 327 56 104 33 267 37 328 246 335 169 265 197 271 293 138 22 130 287 100 316 294 81 120 233 209 189 65 24 254 214 180 333 18 80 286 231 141 318 170 144 103 55 152 306 98 83 145 143 174 157 73 223 119 84 128 212 61 324 19 17 322 32 178 41 219 307 114 255 172 153 137 292 281 208 188 181 92 331 159 329 173 151 142 301 25 249 263 116 191 332 175 234 215 133 34 139 58 72 47 227 94 75 242 111 311 162 4 42 165 224 325 122 196 320 89 218 140 300 167 44 296 279 193 45 272 20 237 163 97 158 291 221 199 260 226 27 59 86 228 201 268 195 15 177 257 308 273 57 106 217 131 155 136 238 74 288 264 198 101 35 160 8 132 99 340 338 258 46 156 240 43 317 21 298 11 280 290 314 251 52 49 91 10 154 109 259 206 309 121 321 235 202 339 30 204 256 60 76 126 216 70 205 297 247 344 211 313 13 146 171 166 276 112 77 107 16 90 66 277 68 38 168 3 48 186 289 285 102 26 88 269 253 12 108 63 150 323 5 134 95 2 71 236 299 179 241 51 85 105 115 245 243 39 319 135 282 187 302 124 182 54 9 283 118 129 6 87 275 7 229 50 78 161 69 14 334 270 127 244 29 > 24 1 0.18 10 0.27 12 0.46 13 0.34 14 0.32 15 -0.14 16 0.19 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 28 0.36 3 -0.82 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.9 5 -0.57 6 -0.51 7 0.27 8 0.37 9 0.37 > 4.2 > 7 1 4 cation 1 4 donor 3 3 5 12 cation 3 5 6 13 cation 5 1 5 6 12 13 rings 6 15 16 17 18 19 20 rings 6 3 4 7 8 9 10 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0402152700000001 > 36.9058 > 35.748 > 11370993 144 17845940615103815931 11552529 35 17416953096832237623 11796584 16 17603860087902276633 12251169 10 18202286931035106645 12553582 1 18413390934042085996 12596602 18 17275106162547398058 12633257 1 17917999407864900319 12670546 177 12396306958316003969 12714826 92 17967524636995161853 13103583 49 18201171996216505961 13402501 40 18334297573619921363 13533116 47 18196936789475601539 13544653 18 18335136488180397772 13551218 46 18410579457510031187 13740256 8 18261395580489898936 13911882 115 18341620304519278446 14123255 352 11167943558522514113 14252887 29 18060425685929838454 14341114 176 18272655615046272696 146900 427 18201153360601789672 14765038 42 18272100400091588026 14787075 74 18260547866158033248 14790565 3 18124877021984170836 15209289 33 18187087273623617123 15375462 189 18410291423553302349 15527383 91 18343022211508440081 15537594 2 18412268341503109030 16110190 28 18341618130632453659 16126227 98 17764585813664042800 17349148 13 16153710886593455960 17780758 139 18272651233942260825 1813 80 17749116586022119549 18785283 64 18191302887289238720 19141452 34 18411420609795954671 193927 3 17676216774851722691 200 152 13840264779774022252 20281475 54 18408325514132898221 20300324 65 11818995180018381735 20645477 56 11383837086759280397 20775438 99 12544680718467400937 21403212 168 18265904567093059481 21503847 285 14764335064400922242 21521239 73 11891332083979425360 21637258 2 16660651790921195267 21673915 165 18410011022587804978 221490 88 18267863875022466630 22393880 68 7853575673531938419 22950370 63 18409454686820527460 231179 274 12247684863445689948 23402539 116 15068618254056268676 235170 7 15285355098346306626 23559900 14 18261662736119900556 23622692 88 18130794468947019101 2838139 119 10879996834817064331 3737641 26 18269278976193664538 4325135 7 17967537891501386772 5104073 3 18269265765232452328 5924683 9 17632006559551373655 7097593 13 18199753720790669293 83771 10 18335420183739810685 9862886 166 16950568830536419746 > 388.24 12.45 2.33 1.09 6.28 0.11 0.02 -4.67 4.62 0.14 -0.06 -1.03 -0.05 0.36 > 809.72 > 222.9 > 2 5 10 $$$$