simple.sdf

Simple Ligand

 Teststructure
  6  6  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0
    0.0000    1.0000    0.0000 O   0  0  0  0  0  0
    1.0000    1.0000    0.0000 S   0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0
   -1.0000   -1.0000    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  4  5  3  0  0  0
M  END
$$$$