20956972 -OEChem-05062401373D 53 56 0 0 0 0 0 0 0999 V2000 -3.0461 -2.6577 -0.7765 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -0.9747 -2.7806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 2.2009 -0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 2.3673 -0.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 1.2208 0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.5191 -0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 0.8960 1.8065 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 0.6219 0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 -1.7840 -0.7309 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 3.3052 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 1.5998 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 2.8822 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 1.2141 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 1.8802 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 1.9999 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 1.9551 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 1.2550 1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.8207 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 1.6427 2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 0.6537 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -0.7714 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -1.1794 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -2.2972 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 -2.2252 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 -2.8748 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -3.3087 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 -2.7311 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5498 -3.3805 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 -3.8502 1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 3.6851 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 4.1502 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 2.3136 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 0.7022 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 3.7564 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 2.1248 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 0.3887 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 0.8479 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 1.6552 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 1.2080 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8963 2.8696 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 2.2104 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 1.6657 3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 1.3780 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 0.8729 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -0.8379 -3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -1.4972 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 -1.8808 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 -1.7980 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 -2.9354 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -3.8263 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 -4.3915 2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 -4.5507 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -3.0336 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 22 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 20956972 > 0.8 > 2 168 110 89 143 299 22 52 127 181 34 134 41 155 18 91 130 141 156 104 190 4 115 139 211 132 66 192 285 72 264 166 54 47 40 199 98 300 318 254 61 160 185 3 84 157 231 274 184 210 180 228 165 286 124 240 150 90 315 271 164 308 175 281 297 309 275 144 103 198 270 172 140 19 85 265 56 258 126 136 176 88 108 267 273 260 21 128 203 206 289 114 220 256 241 214 121 70 229 146 153 217 319 296 233 234 194 48 147 87 236 276 62 44 310 212 73 92 137 303 138 239 101 193 227 188 38 269 10 287 171 316 284 307 105 263 125 74 321 280 53 151 120 247 133 272 261 225 278 159 67 94 1 306 216 288 95 292 60 16 215 317 78 149 169 107 55 244 312 293 219 15 122 238 174 58 252 69 64 68 76 111 262 320 201 178 255 51 23 230 5 294 246 79 8 123 205 173 290 235 13 99 7 116 222 295 32 77 43 268 191 182 83 162 9 277 102 251 248 250 161 96 113 163 187 170 24 39 118 196 179 221 75 259 86 129 59 197 57 27 37 249 242 301 207 218 195 282 209 112 49 106 100 145 154 30 279 158 97 186 224 6 71 148 63 257 81 202 189 304 29 31 33 200 253 311 12 35 305 82 177 28 223 20 26 117 232 237 243 245 302 14 46 283 142 135 119 313 226 11 266 25 314 131 213 50 152 298 45 93 167 65 291 42 208 183 80 109 17 36 204 > 35 1 -0.19 10 0.37 11 0.37 12 0.27 13 0.27 14 0.49 15 0.27 16 -0.14 17 0.14 18 0.01 19 -0.11 2 -0.57 20 0.18 21 0.06 22 0.57 23 0.12 24 -0.15 25 -0.15 26 -0.14 27 0.19 28 -0.15 29 0.14 3 -0.79 4 -0.81 41 0.15 42 0.15 47 0.37 48 0.15 49 0.15 5 0.51 50 0.15 6 -0.65 7 -0.34 8 -0.34 9 -0.55 > 7.2 > 10 1 2 acceptor 1 4 cation 1 9 donor 3 3 6 14 cation 3 5 7 17 cation 3 5 8 18 cation 5 5 7 8 17 18 rings 6 23 24 25 26 27 28 rings 6 3 4 10 11 12 13 rings 6 5 6 14 16 17 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013FC72C00000002 > 67.9379 > 53.362 > 108634 29 18342739619592072390 1100329 8 18121204394937626290 11244481 83 11885370497579081989 11387372 6 17905851870901318210 11421498 54 17316781068234948338 12156800 1 18188218696478658922 12788726 201 18045791344661159340 13165053 103 16550077003266923310 13402501 40 18271523212506092431 13726171 33 18046367458690271965 14363568 33 16968317383202226325 15324115 91 17972040236787550381 20567600 347 18264202509100350161 20691752 17 18263351500112194749 20764821 26 18263357006777005547 20905425 154 18271229582371286774 21421861 104 17551511046445560569 21452121 99 18408330981921398504 22956985 138 17537706708545674579 23419403 2 17845395364958580222 238 59 17758704164165279576 3052486 1 18187648032795499199 35225 105 17903594718529206886 508706 21 18337679719385779355 > 548.8 6.92 5.26 2.38 2.42 4.31 -0.09 -4.46 -1.56 5.67 2.37 -1.67 0.26 2.01 > 1178.33 > 305 > 2 5 10 $$$$