60160138 -OEChem-04262417553D 63 66 0 1 0 0 0 0 0999 V2000 -0.5699 -3.4112 0.5043 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -3.4210 1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -4.3652 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 1.0095 2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -0.7627 1.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -1.8396 -0.0626 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.1998 -1.3772 0.3714 N 0 0 1 0 0 0 0 0 0 0 0 0 3.2548 0.0150 -1.9658 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -1.9720 -2.1934 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -1.2426 -2.3189 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 -0.6238 0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1610 -0.8090 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 -2.8388 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 -3.6331 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 -1.6704 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4986 -0.7691 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 -0.1616 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6294 0.6120 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -1.1487 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 0.1260 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 0.7997 -1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8671 1.7034 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 2.0790 -1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9912 2.9826 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8775 3.1704 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 1.0570 -2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 1.5675 3.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 1.4075 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0109 4.5384 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 2.2086 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 0.9298 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 2.5321 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 1.2531 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 2.0544 1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 0.1626 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -1.3736 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 0.1899 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 -3.1847 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 -3.1152 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -3.4263 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 -4.7027 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -1.0111 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -2.6286 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 -0.7703 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3209 -1.3494 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 1.0555 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 -0.0417 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 1.5720 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5487 2.2126 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 3.8253 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.9408 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 0.7427 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 2.5078 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 1.7752 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 0.8861 3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 5.0277 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 4.4998 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6904 5.1556 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 2.5947 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 0.3031 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 3.1580 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 0.8807 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 2.3064 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 17 2 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 60160138 > 1.4 > 1 78 170 182 131 28 68 52 197 130 225 201 53 66 56 154 74 86 65 108 160 213 206 80 57 139 186 217 85 48 87 25 107 14 187 92 159 102 75 45 169 199 6 226 49 156 100 196 137 35 216 18 133 210 207 76 165 222 111 21 193 88 10 173 174 132 162 58 15 13 26 84 24 155 94 223 97 70 30 60 153 194 61 95 219 161 119 27 103 23 171 191 224 203 134 142 220 47 120 190 192 172 46 33 122 215 112 127 175 151 179 209 105 82 145 72 101 204 140 106 183 55 93 83 168 43 208 221 29 202 42 144 9 200 205 41 98 39 141 166 218 176 36 118 3 126 16 71 113 211 121 158 189 114 178 123 17 149 167 51 188 64 124 125 4 11 227 63 38 19 147 31 104 157 185 90 7 115 62 8 148 59 135 110 44 212 180 50 128 69 138 54 143 164 152 136 5 37 109 198 40 146 129 77 79 150 20 34 12 89 181 195 99 2 22 116 73 214 117 91 163 96 177 32 81 184 67 > 44 1 1.33 10 -0.42 11 0.42 12 0.27 13 0.27 14 0.11 15 0.54 16 0.41 17 0.66 18 -0.14 19 0.05 2 -0.65 20 -0.3 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 0.4 27 0.28 28 -0.14 29 0.14 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.43 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.81 8 0.31 9 -0.23 > 9.2 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 5 8 9 10 19 20 rings 6 18 21 22 23 24 25 rings 6 28 30 31 32 33 34 rings 7 1 6 7 11 12 13 14 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F88A00000001 > 79.0566 > 40.617 > 10042902 136 10447634804059527581 105312 117 18411414029489553289 10675989 125 18054797182490512545 11720765 8 17478613412702426655 12422481 6 16660914487747012828 12597179 24 18342453729600101308 12623949 98 8141499307224498148 13383661 66 15475305864468327925 14223995 32 18263079916445387612 144659 39 18410282619123650616 14950920 106 14129351671648266477 15163728 17 18335139761240863289 15669420 48 17916853725734189261 16067690 210 17827635077899191681 16090146 7 17097196458242941331 20715895 44 18202006534053281656 21033648 29 18336840739714361516 21859007 373 18335986368135591060 21987440 362 17753315483516529684 23559900 14 17988100906525426454 3459 39 18259698995367310685 376196 1 18341341006521561111 4015057 19 16558183955410832192 508706 21 18340488992499585821 5283173 99 18341620359926169722 9849439 229 18189888718067681253 > 655.17 14.17 5.09 2.54 8.18 1.55 -0.08 -16.66 1.04 -6.04 0.26 1.91 -0.55 3.77 > 1376.268 > 369.4 > 2 5 10 $$$$