53509558 -OEChem-04232420493D 38 40 0 0 0 0 0 0 0999 V2000 -0.1580 2.7540 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -1.3026 -1.3232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 -0.7272 0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 -0.7843 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 0.5294 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 0.6285 -0.9176 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -0.8175 -1.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 1.8256 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 1.8239 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 -0.1851 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 0.2605 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 0.0504 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -0.4615 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 -1.3204 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 0.9404 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -1.5604 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 -1.8013 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 0.4596 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9480 -0.6548 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3373 -0.9113 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 0.3184 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4976 0.8194 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0367 0.1162 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 1.8910 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 2.6332 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 1.1628 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 -0.4054 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 -2.0470 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 2.0125 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -0.5398 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -2.2254 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -2.1795 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 -2.8677 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 1.1521 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3275 -1.2854 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8853 0.6297 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 1.5956 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 0.1366 2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 53509558 > 0.8 > 1 180 220 145 107 191 2 171 136 219 178 188 208 176 197 117 69 148 124 230 73 166 214 229 195 150 90 40 184 116 211 48 173 134 49 139 62 152 183 109 101 172 147 168 31 34 112 235 201 181 175 210 64 209 240 85 135 194 160 138 207 42 156 82 165 119 36 72 68 192 55 200 97 54 103 149 225 8 47 118 12 114 133 80 143 81 144 199 6 213 223 132 98 24 28 169 123 52 162 187 146 33 222 59 186 11 45 204 41 23 212 19 26 189 25 228 127 179 29 234 84 110 206 182 227 232 129 43 70 46 16 177 163 231 185 95 57 91 113 121 39 198 51 10 151 215 56 63 27 236 4 239 170 153 50 104 76 86 216 13 154 71 5 205 32 3 125 190 155 130 58 226 137 20 83 100 202 15 94 53 87 193 9 203 88 108 30 217 111 37 65 128 233 7 126 18 67 93 21 61 115 140 79 75 159 99 105 238 66 89 158 17 102 78 224 196 60 96 241 14 77 131 92 157 74 35 38 44 218 221 237 167 22 120 141 164 122 106 142 161 174 > 32 1 -0.57 10 0.69 11 0.36 12 0.12 13 0.57 14 -0.15 15 -0.15 16 0.48 17 -0.15 18 -0.15 19 -0.04 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.01 28 0.15 29 0.15 3 -0.57 30 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.28 5 -0.48 6 -0.42 7 -0.73 8 0.36 9 0.57 > 6.6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 4 19 21 22 23 rings 5 5 6 8 9 10 rings 6 12 14 15 17 18 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03307DB600000001 > 45.3202 > 40.598 > 10906281 52 18341346577272686278 11089746 13 16558744633357928433 11545043 162 17167859790554020165 11796584 16 17168137949024908563 11961588 58 10663810876070384820 11991303 11 11383817295012683165 12107183 9 18413390930316837137 12236239 1 17775282793904943142 12596602 18 17989203788958322058 12633257 1 18412824724525193015 13103583 49 18272369810494718375 13673619 4 15357703007162646367 13685833 64 17458345238556567850 14251751 18 17095530629359364979 14251764 18 18343864446437468895 14251764 30 16877663474336546515 14341114 176 18409448089766494196 14347424 109 18059851741087012258 14466204 15 17703794708594174433 14528608 73 9367349232084893915 14767858 380 10953460725775425083 15003188 100 10519694605684414858 15142383 8 18186798050441722749 15301273 46 17489593346908435598 15348495 7 18187369886745419339 15461852 350 16415192417195621149 15475509 84 18060703862145670560 15527383 91 18342454863439766784 15537594 2 15864062196202674571 15961568 22 13398637138664761051 173720 79 10807934817548208852 19489759 90 16200432485901038375 20567600 247 15502369045636106817 20567600 254 13183020713644643588 21054139 6 11097850809028141889 21150785 3 10879985857481749881 21267235 1 18410570644933134150 21521721 280 17603871143670537208 21591340 7 18201999907772961441 21623969 137 18040155106297398442 23035841 295 14129060314188541177 23522609 53 18264793084284160253 23622692 88 18131914866362354781 23845131 108 17335065555257229792 2767999 5 15339119035295949307 2838139 119 11167947973849595290 33382 64 17095798837492944810 4325135 7 8214145157627301137 465052 167 18409449198348286430 5104073 3 18200313363455606363 5207 217 10087633810667809173 6009941 240 17676484987470947021 7226269 152 17775287149544938329 > 434.91 17.41 1.82 1.29 7.73 0.65 -0.05 -3.45 -8.43 -1.05 0.01 1.28 -0.17 -0.5 > 938.636 > 240.4 > 2 5 10 $$$$