@<TRIPOS>MOLECULE
REAL300009850665
  39   40    0    0    0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
   1 O1             4.0829     0.7987     0.4694 O.co2   
   2 C2             4.8354     0.7905    -0.4898 C.2     
   3 O3             5.8903     1.4000    -0.4423 O.co2   
   4 C4             4.4617     0.0271    -1.7342 C.3     
   5 C5             3.1207    -0.6294    -1.5295 C.2     
   6 O6             3.0370    -1.8388    -1.4925 O.2     
   7 N7             2.0145     0.1273    -1.3877 N.am    
   8 C8             0.6845    -0.4943    -1.3305 C.3     
   9 C9            -0.0315    -0.0113    -0.0653 C.3     
  10 C10           -0.0517     1.5189    -0.0481 C.3     
  11 B11           -0.8159     2.0176     1.2295 Du      
  12 O12           -0.4649     3.2563     1.8284 O.3     
  13 O13           -1.8580     1.2299     1.7861 O.3     
  14 C14            1.3836     2.0494    -0.0232 C.3     
  15 C15            2.1157     1.5897    -1.2879 C.3     
  16 C16            4.3728     0.9954    -2.9101 C.3     
  17 C17            3.7345     0.2993    -4.1140 C.3     
  18 S18            4.8070    -1.0726    -4.6345 S.3     
  19 C19            5.0185    -2.0036    -3.0880 C.3     
  20 C20            5.5121    -1.0475    -1.9989 C.3     
  21 H21            0.7891    -1.5789    -1.2997 H       
  22 H22            0.1068    -0.2078    -2.2093 H       
  23 H23            0.4972    -0.3781     0.8144 H       
  24 H24           -1.0541    -0.3887    -0.0595 H       
  25 H25           -0.5588     1.8855    -0.9406 H       
  26 H26           -0.9903     3.4785     2.6092 H       
  27 H27           -2.2689     1.6186     2.5704 H       
  28 H28            1.3683     3.1387     0.0127 H       
  29 H29            1.8990     1.6632     0.8562 H       
  30 H30            3.1646     1.8802    -1.2289 H       
  31 H31            1.6560     2.0484    -2.1633 H       
  32 H32            3.7653     1.8546    -2.6261 H       
  33 H33            5.3740     1.3341    -3.1764 H       
  34 H34            3.6278     1.0105    -4.9331 H       
  35 H35            2.7541    -0.0884    -3.8370 H       
  36 H36            5.7509    -2.7971    -3.2367 H       
  37 H37            4.0651    -2.4382    -2.7878 H       
  38 H38            6.4388    -0.5753    -2.3248 H       
  39 H39            5.6959    -1.6075    -1.0820 H       
@<TRIPOS>BOND
   1    1    2 ar
   2    2    3 ar
   3    2    4 1
   4    4   20 1
   5    4    5 1
   6    4   16 1
   7    5    6 2
   8    5    7 am
   9    7   15 1
  10    7    8 1
  11    8    9 1
  12    8   21 1
  13    8   22 1
  14    9   10 1
  15    9   23 1
  16    9   24 1
  17   10   11 1
  18   10   14 1
  19   10   25 1
  20   11   12 1
  21   11   13 1
  22   12   26 1
  23   13   27 1
  24   14   15 1
  25   14   28 1
  26   14   29 1
  27   15   30 1
  28   15   31 1
  29   16   17 1
  30   16   32 1
  31   16   33 1
  32   17   18 1
  33   17   34 1
  34   17   35 1
  35   18   19 1
  36   19   20 1
  37   19   36 1
  38   19   37 1
  39   20   38 1
  40   20   39 1