KEGG:C07949  Tolcapone
  ISISHOST03240423182D 1   1.00000     0.00000  6993
 20 21  0     0  0            999 V2000
    0.1655    0.3069    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5483    0.7172    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8655    0.7414    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1931   -0.5207    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2483    0.2862    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5793    1.5448    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5966    0.3517    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9172   -0.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2241   -0.5448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9793    0.6759    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6207   -0.4759    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2931    0.7862    0.0000 N   0  3  0  0  0  0           0  0  0
    0.9345   -1.7414    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9276   -0.9828    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6862    0.2379    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3483   -0.8655    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2655    1.6138    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0207    0.3931    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.6586   -0.5931    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3655   -1.0241    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  3  7  1  0     0  0
  4  8  2  0     0  0
  5  9  2  0     0  0
  5 10  1  0     0  0
  7 11  2  0     0  0
  7 12  1  0     0  0
  8 13  1  0     0  0
  9 14  1  0     0  0
 10 15  2  0     0  0
 11 16  1  0     0  0
 12 17  2  0     0  0
 12 18  1  0     0  0
 14 19  2  0     0  0
 19 20  1  0     0  0
  8 11  1  0     0  0
 15 19  1  0     0  0
M  CHG  2  12   1  18  -1
M  END