HMDB0030577
     RDKit          3D
1-Oxo-1H-2-benzopyran-3-carboxaldehyde
 19 20  0  0  0  0  0  0  0  0999 V2000
    4.4044    0.9876   -0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    0.0711   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.2977   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.7100   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.5204   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.5066   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -1.2724   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -0.0344    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    0.9558    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.7125    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    1.6855    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    2.8166    0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.4566    0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -0.8824   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -1.6753   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.4684   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548   -2.0412   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.1988    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.9291    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  3  1  0
 10  5  1  0
  2 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END