56553901 -OEChem-04192420203D 56 59 0 1 0 0 0 0 0999 V2000 0.6633 5.4226 0.7205 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 1.4058 -1.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 0.3975 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 -0.6536 -0.0774 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4829 -2.6442 -0.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -1.3099 -1.1277 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 -2.7732 0.7683 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -2.8919 2.4351 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -1.8593 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -0.6303 -1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -2.9679 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -1.9198 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -3.6324 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 0.5577 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -2.2243 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 1.7755 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -0.8994 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 2.5286 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 2.1508 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 -1.4009 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -2.3403 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 0.0428 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 3.6569 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 3.2792 1.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -0.9644 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 0.4820 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 4.0322 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1037 -0.0220 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 1.8711 -2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3045 1.5309 1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 -1.6414 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 -2.2179 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 -0.3497 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 0.1369 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 -2.5602 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -3.7449 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -2.5612 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -1.6941 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -4.1850 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -4.3938 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 0.7138 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 0.4711 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 2.2580 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 1.5712 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 0.4067 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 -1.3478 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 4.2355 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 3.5591 2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -2.2927 3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -3.5904 2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3999 2.5984 -3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 1.0633 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 2.4020 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3373 1.7459 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8939 2.4066 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 1.3192 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 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 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 56553901 > 0.8 > 8 53 174 203 135 245 125 229 79 187 101 191 27 100 151 265 144 205 92 235 45 106 194 178 170 25 243 185 201 129 138 74 212 176 112 173 211 141 119 249 31 232 244 214 236 42 209 114 136 87 7 3 200 241 120 155 164 68 257 148 150 65 6 262 162 18 216 110 143 261 104 139 237 217 98 183 224 66 128 259 55 222 167 126 153 250 85 96 88 51 266 213 10 124 208 186 109 196 48 132 107 225 102 255 40 4 111 159 26 73 228 76 70 17 9 252 62 221 218 189 242 11 163 131 82 169 149 130 246 240 115 184 81 72 134 16 94 29 43 64 268 142 35 137 83 177 154 32 21 260 197 272 223 219 230 69 118 165 20 116 71 56 122 190 227 5 52 253 204 54 172 198 264 13 34 181 239 251 267 23 63 256 157 103 15 19 89 39 152 80 59 269 161 108 231 50 258 49 206 215 105 91 270 1 86 226 179 2 14 156 38 207 140 160 220 36 12 77 61 145 127 95 233 44 199 121 188 158 67 147 210 263 254 180 234 182 166 28 84 41 46 60 33 113 202 57 90 175 37 24 30 247 93 133 75 123 22 248 238 117 192 47 193 58 168 271 99 146 195 97 78 171 > 36 1 -0.18 10 0.27 12 0.37 13 0.37 14 0.41 15 0.72 16 -0.14 17 0.31 18 -0.15 19 -0.15 2 -0.36 21 0.41 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.18 28 0.08 29 0.28 3 -0.36 30 0.28 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.84 50 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.27 > 6.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 4 5 6 7 15 cation 6 16 18 19 23 24 27 rings 6 17 20 22 25 26 28 rings 6 6 7 15 17 20 21 rings 7 4 5 9 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035EF1AD00000008 > 123.2309 > 45.707 > 10256941 240 16902387315990344001 10764073 3 9431877550969485023 11059048 146 17908151223474922308 11456790 92 18044098952022712481 12100795 323 17905038510309224085 12156800 1 17039749935229021458 12633257 1 18114728447785647658 12788726 201 18049155567450058842 12925494 130 18413113879357252753 13122387 1 17981050708717804040 13402501 40 18335697230636881452 13583140 156 18407758153248544495 14251764 38 18268715085504657907 14866123 147 15957796275125030074 150020 26 18334293214475924988 151778 21 18193564582211422372 15475509 84 17903917756300456474 16992727 255 17901687161310739052 17921350 177 18115847741906851008 17974551 9 17604975074624463138 20567600 299 18202276992148656176 20764821 26 18339922748285558380 21033648 29 17822002069545307799 21133410 62 16891457655378392829 21860390 5 18201725024574063982 22122407 14 18056777438094092977 25019877 29 13596554038339506836 3187 122 17465098645470544659 3298306 158 18337380643126596789 4371632 12 17912620682992416549 474 4 18343301495845893391 5252454 2 18265623258665128788 > 582.61 9.29 6.15 2 8.52 5.38 0.43 2.49 -0.64 -5.8 -1.66 1.64 0.26 1.78 > 1246.233 > 324.4 > 2 5 10 $$$$