23723847 -OEChem-04262413153D 52 55 0 1 0 0 0 0 0999 V2000 -8.0242 -1.1130 0.1417 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.4475 0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 3.6088 0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 0.2563 -0.3941 N 0 0 1 0 0 0 0 0 0 0 0 0 0.5100 -1.0416 0.5467 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.5624 0.8064 -0.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4716 -0.3399 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -0.4868 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 -1.5866 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.9643 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 1.2495 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -2.1024 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 2.5625 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3137 0.6173 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 -1.5709 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 -2.0149 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 0.4493 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 0.2110 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -1.0836 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -0.1405 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 -0.1371 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2658 -0.3752 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1984 -0.9337 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8165 -0.5493 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2365 0.9548 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9819 0.1586 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 1.0843 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 1.1814 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 0.0446 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -1.0504 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 -1.0242 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 0.1803 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 -2.3667 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -2.0535 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 2.7668 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 1.6475 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 1.8012 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8374 2.0041 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -2.5760 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.8862 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 2.9749 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 1.8552 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -2.8913 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 0.7784 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 0.3396 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 4.2872 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5397 -0.2701 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8164 -0.6971 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 -1.6452 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 1.6691 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9743 0.2862 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1373 1.9218 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 46 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 25 2 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 23723847 > 0.8 > 1 235 160 132 202 23 237 98 73 124 168 242 85 92 176 139 208 126 210 25 120 43 72 243 238 194 234 206 96 99 113 201 189 127 94 135 114 221 195 50 167 159 232 198 224 129 121 125 222 20 100 49 182 74 105 104 79 223 76 34 107 37 213 205 71 212 147 209 46 244 116 233 93 95 145 228 108 26 45 123 214 75 136 192 38 150 128 163 204 178 63 172 21 157 47 106 183 39 165 141 166 33 217 179 191 103 155 175 65 97 130 89 42 181 207 111 87 40 66 81 151 148 36 149 30 164 231 236 215 138 220 152 117 101 68 70 86 134 78 180 226 219 110 102 88 153 83 239 137 161 118 241 171 109 187 112 193 82 35 174 143 211 154 15 144 185 22 197 158 169 216 14 190 131 146 60 32 7 122 218 184 11 196 52 17 4 51 91 27 227 156 5 170 12 225 48 44 162 200 24 133 230 62 84 31 203 55 41 229 67 9 119 77 173 8 186 57 58 28 2 6 188 64 29 140 13 142 18 61 245 177 3 54 80 10 199 19 16 53 115 90 56 69 240 59 > 35 1 -0.19 11 0.41 12 0.45 13 0.28 14 -0.14 15 -0.04 16 -0.15 17 -0.15 18 -0.15 2 -0.28 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 -0.15 27 -0.15 3 -0.68 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 0.27 7 0.27 8 0.27 9 0.27 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 5 2 15 16 19 20 rings 6 14 17 18 21 22 24 rings 6 19 20 23 25 26 27 rings 6 4 5 6 7 8 9 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0169FF4700000001 > 62.3392 > 45.779 > 10 15 17458344169652925944 10299344 5 17132114637006300543 11646440 116 18410862057646730976 12011746 2 18407759231432314232 12166972 35 17917993892763344361 12236239 1 17561365071495396361 12516196 113 18411700971743210861 12596602 18 17775287144864946593 12717326 120 16662342938689541155 12730499 353 18412829054248268534 12838862 33 18336249237741827272 13402501 40 18335138700616192632 13533116 47 18060135487748689800 1361 2 18272369767624452646 13899415 154 18412829088222670736 14170010 4 18411417340803869361 14787075 74 18260266308949079496 14840074 17 18131909351645413717 14849402 71 18341899648876108889 14856354 85 16415476078321111445 14955137 171 17988925586862514061 15183329 4 8646770014545230507 15419008 47 17894625964018038301 15849732 13 18131633391670363997 15927050 60 17837491117843434996 16728300 4 12534248286309251260 20511986 3 13334735768972866601 21049683 271 18260553354652192421 21150785 3 18201719565422957215 21365058 27 17489871544308863055 21521721 280 18413671322355446210 21774942 28 13407340838672517039 221357 26 18201442433670597372 23035841 295 16128372671096116663 23516275 137 16772976743042569159 23522609 53 17131290024412016177 23559900 14 17749392602844534653 23569943 247 18054234223790050547 24771750 20 17899711329423169100 2747138 104 18335991925654674681 34797466 226 17846784009626886590 4325135 7 18411418410445833647 437795 51 18336263535081157836 5207 217 18040716961107810479 53794403 172 18189338047151803788 > 526.67 19.57 2.27 1.12 10.21 1.41 0.08 -3.05 2 -2.04 -0.24 0.61 -0.09 0.73 > 1137.767 > 290.9 > 2 5 10 $$$$