68453527 -OEChem-03282411423D 46 49 0 1 0 0 0 0 0999 V2000 4.6714 -1.3054 -1.8387 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 -0.6600 2.5709 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 0.5024 -1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 3.1718 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 2.4971 -1.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -2.0261 0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 1.0642 -0.8768 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -0.4981 -0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -2.8306 0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4642 -0.9967 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7331 -1.1668 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7180 -0.1478 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -1.7738 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -0.2612 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 -1.2782 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 2.1147 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 2.5313 0.5271 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9502 -2.5487 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 1.3697 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -1.0070 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 0.2363 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 3.5047 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 0.2131 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -0.7039 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 0.8351 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4867 -0.9990 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 0.5399 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3826 -0.3772 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5657 -0.5199 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8464 -2.0521 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6530 -0.8068 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9516 0.8978 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1504 -0.3498 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -2.9941 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.7593 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 2.9816 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 1.6695 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -3.4046 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 -1.8412 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 3.0492 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 3.8367 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 4.4069 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 3.4185 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 1.5592 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 -1.7129 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 1.0254 2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 28 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 43 1 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 M END > 68453527 > 0.8 > 1 75 124 208 48 173 146 66 199 23 158 177 79 174 81 193 106 201 80 138 4 162 134 205 130 172 68 152 119 131 192 207 164 185 43 166 77 111 58 195 24 89 51 113 203 176 179 129 153 95 112 42 120 6 10 70 194 133 117 169 186 132 150 155 149 31 108 105 57 128 45 41 126 73 83 32 13 170 198 60 190 206 49 116 72 21 109 191 183 17 104 103 78 54 202 29 55 114 135 178 11 107 100 25 50 85 20 197 163 27 142 86 168 121 200 37 154 88 36 187 53 125 91 74 139 184 151 98 189 63 110 87 34 93 167 38 160 14 82 3 18 15 19 144 47 188 71 67 141 127 180 39 46 90 204 196 209 64 61 147 26 145 52 7 69 137 30 8 171 122 102 94 59 136 159 115 140 101 22 62 35 33 44 182 65 143 96 12 76 123 99 156 148 16 157 181 40 28 9 2 175 84 92 97 5 161 118 165 56 > 39 1 -0.19 10 0.07 11 -0.2 12 -0.2 13 0.72 14 0.43 15 0.03 16 0.3 17 0.28 18 0.16 19 0.62 2 -0.19 20 -0.18 21 0.09 23 0.08 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.1 3 -0.16 30 0.1 31 0.1 32 0.1 33 0.1 34 0.4 38 0.15 39 0.15 4 -0.68 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.67 7 -0.48 8 -0.62 9 -0.62 > 6.6 > 9 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 4 6 8 9 13 cation 6 23 24 25 26 27 28 rings 6 7 14 15 19 20 21 rings 6 8 9 13 14 15 18 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0414849700000001 > 77.5733 > 45.706 > 10006869 2 18197495126575988071 10319926 262 18270675356293035154 1100329 8 18264779937969047615 11456790 92 18261972829692105515 11646440 116 18341908424036944467 12236239 1 17167858652023709406 12403259 415 17846500305667553292 12422481 6 18341344327015738961 12633257 1 18059008509741050760 12788726 201 18264786491508736676 13004483 165 18335702796925111429 13140716 1 18193843875555503103 14178342 30 18338241440350839325 14705955 166 17988639675189908064 15042514 8 18261392191766009980 15131766 46 15338255991951524378 16728300 4 17532633686006335339 17349148 13 18113625594436087959 17492 54 10087649152881600283 1813 80 17022903428696149862 20642791 105 18334856083289444893 21033648 29 17632282468381953906 22122407 14 15984829306028314146 22182313 1 18339931389923139695 23557571 272 18271539614606329740 23559900 14 18270413809637206182 23845131 108 17621326736622905001 244849 19 17273710758011797780 25147074 1 18041014946297659836 2838139 119 15482670147946925435 3004659 81 18114473356471647158 3472631 163 12175616326437922626 3680242 22 18261398896494665379 3886686 26 17614268975399103882 392239 28 18131077017650015889 465052 167 17022904570751430490 469060 322 18340505386801543025 5104073 3 18120385499783387467 5171179 24 17840886074658630135 58260988 647 15140673666182128161 6004065 56 18058160816931981575 653340 110 18270974427671798961 7226269 152 18409730681856675431 > 524.15 13.84 3.17 1.65 1.24 2.17 0.51 -5.96 8.41 -3.8 0.13 2.17 0.25 0.16 > 1135.317 > 287.5 > 2 5 10 $$$$