   24 ATOMS,    25 BONDS,     0 CHARGES, CAFFEINE
    1 Npl3    1.3301   1.7310   0.0936     0.0000     0.0000
    2 C2      1.9987   0.6110   0.0168     0.0000     0.0000
    3 Car     0.0152   1.4099   0.0883     0.0000     0.0000
    4 Car    -0.0598   0.0325   0.0143     0.0000     0.0000
    5 C3      1.8873   3.0665   0.1805     0.0000     0.0000
    6 N2      1.2124  -0.3850  -0.0322     0.0000     0.0000
    7 Npl3   -1.2409  -0.6162   0.0062     0.0000     0.0000
    8 Npl3   -2.3796   1.4055   0.1262     0.0000     0.0000
    9 C3     -1.2643  -2.0675  -0.0608     0.0000     0.0000
   10 C3     -3.6680   2.0800   0.1817     0.0000     0.0000
   11 C2     -1.2960   2.1477   0.1411     0.0000     0.0000
   12 C2     -2.3531   0.0852   0.0636     0.0000     0.0000
   13 O2     -1.2970   3.3669   0.1946     0.0000     0.0000
   14 O2     -3.4142  -0.5210   0.0580     0.0000     0.0000
   15 H      -3.6196   2.8772   0.9235     0.0000     0.0000
   16 H      -4.4349   1.3578   0.4618     0.0000     0.0000
   17 H      -3.8921   2.4985  -0.7994     0.0000     0.0000
   18 H      -0.3768  -2.4127  -0.5911     0.0000     0.0000
   19 H      -2.1617  -2.3838  -0.5929     0.0000     0.0000
   20 H      -1.2720  -2.4695   0.9523     0.0000     0.0000
   21 H       1.1307   3.7412   0.5809     0.0000     0.0000
   22 H       2.1858   3.3920  -0.8159     0.0000     0.0000
   23 H       2.7545   3.0469   0.8404     0.0000     0.0000
   24 H       3.0673   0.4570  -0.0074     0.0000     0.0000
    1     1     2  SINGLE  
    2     1     3  SINGLE  
    3     3     4  AROMATIC
    4     1     5  SINGLE  
    5     4     6  SINGLE  
    6     6     2  DOUBLE  
    7     7     9  SINGLE  
    8     8    10  SINGLE  
    9     7     4  SINGLE  
   10     3    11  SINGLE  
   11     7    12  SINGLE  
   12    11    13  DOUBLE  
   13    12    14  DOUBLE  
   14     8    11  SINGLE  
   15    12     8  SINGLE  
   16    10    15  SINGLE  
   17    10    16  SINGLE  
   18    10    17  SINGLE  
   19     9    18  SINGLE  
   20     9    19  SINGLE  
   21     9    20  SINGLE  
   22     5    21  SINGLE  
   23     5    22  SINGLE  
   24     5    23  SINGLE  
   25     2    24  SINGLE  
