63555680 -OEChem-04252411583D 38 40 0 0 0 0 0 0 0999 V2000 -0.3563 0.2069 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 1.3215 1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -1.2877 -0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 -0.2753 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 -0.7069 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -1.2585 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 -2.3416 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 -2.0125 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 0.9769 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 0.1516 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 1.4070 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -0.4034 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 1.8110 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -0.3053 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 2.3223 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 0.4716 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 -0.9907 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 0.5633 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0136 -0.8991 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 -0.1220 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6261 1.3708 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 -0.8736 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -2.2909 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 -3.2367 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 -2.6437 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 1.3003 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 -0.1623 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.7894 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8313 2.9561 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7623 1.7580 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 2.9645 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 1.0127 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -1.6052 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3817 -1.4328 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 -0.0950 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1591 2.0181 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0993 0.3844 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7243 1.8274 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 34 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 > 63555680 > 0.6 > 2 87 254 276 171 241 268 138 53 293 201 152 291 244 233 30 267 38 222 172 109 170 216 304 40 271 202 166 231 182 300 257 205 103 96 48 234 255 68 144 290 146 219 208 71 128 111 251 100 287 286 99 113 210 235 227 116 94 220 285 311 298 173 281 25 272 56 136 215 266 69 273 278 18 263 156 24 155 145 305 282 308 55 124 259 223 307 123 283 256 188 149 250 104 225 17 91 154 218 312 214 125 39 243 260 317 90 160 57 196 126 191 237 10 108 239 72 247 294 265 73 258 217 252 92 85 148 309 270 179 262 296 42 228 66 314 248 67 303 33 178 133 134 143 130 58 150 50 315 245 165 80 198 107 284 161 299 163 306 127 114 81 63 89 238 140 6 277 261 295 86 269 97 135 93 200 77 26 121 98 240 54 157 316 301 34 184 279 70 275 224 302 142 115 310 141 64 313 274 49 22 119 203 289 288 118 253 242 193 44 194 153 27 139 164 174 176 102 221 106 19 226 187 246 180 159 229 51 195 45 132 147 197 158 41 192 236 9 84 280 65 162 204 169 249 168 137 16 95 232 21 75 78 292 213 47 52 8 122 167 181 175 29 131 264 37 61 185 297 28 23 186 212 151 79 11 190 206 31 199 7 129 101 189 230 211 59 32 209 76 62 1 183 110 120 112 5 207 35 177 88 13 105 83 117 43 60 4 36 74 12 20 82 14 3 46 15 > 29 1 -0.57 10 -0.15 11 -0.14 12 0.42 13 -0.15 14 0.09 15 0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.05 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.15 6 0.32 7 -0.3 8 -0.15 9 -0.15 > 4 > 6 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 5 7 8 rings 6 14 16 17 18 19 20 rings 6 4 5 9 10 11 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03C9C86000000002 > 57.8293 > 30.539 > 10411042 1 17830450580193670282 10498660 4 16988565705676095114 10554248 39 17915169119238576429 10595046 47 18411978070723214415 10688039 33 17313384491716735437 10912923 1 18341322340946736679 12107183 9 17763181337011748617 12236239 1 18272649051882615774 12403259 415 17095521760325563087 12596602 18 18334299739116356019 12616971 3 18339354184756997223 12633257 1 16081930481144463972 12788726 201 17632305527460317937 13167372 99 18338518513344852033 13533116 47 17749672865875726851 13583140 156 15430300482162111295 13631057 29 18121775299450307791 13675066 3 16442782414641369943 13955234 65 18041554733540173474 14251764 75 17753626920496645516 14528608 73 18273210936873973668 14739800 52 17845071013798095280 15081414 286 18113618989119570820 18785283 64 16806466870675324005 19377110 9 18410574028739837115 20157964 124 18333446526213747807 20511986 3 18272075106876414989 21033648 144 18187920707294816255 21033648 29 16805314471052035455 23402655 69 18343581880275333998 23559900 14 16009027216599328954 268830 7 18262231128012501099 300161 21 18201715146175571777 3004659 81 17774725242915674510 312425 54 17023194786640483097 3472631 163 18060142067305946397 34797466 226 15554157181528718153 397830 11 17895774962606469769 4340502 62 17676210173323660371 474 4 18260546770682753926 5104073 3 18113897190866971890 542803 24 18343300362132672375 543368 44 18270959150172225525 57724786 102 17749681799835256412 633830 44 18413108337989876886 8272917 22 18408605829732345230 > 415.45 14.34 2.11 1.14 9.6 0.07 -0.14 -8.52 1.08 -2.66 0.15 0.96 0.09 -2.08 > 908.089 > 226.9 > 2 5 10 $$$$