HMDB0031309
     RDKit          3D
1-Octen-3-one
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.7239    1.6781    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.5579    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -0.3682   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.0716   -1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -1.6310   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -1.5662    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -0.8056    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.6581   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    1.2462   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.9027   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.4019    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    0.3132    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -2.2667    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -2.1603   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -2.6383    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2822    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.8811    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.2838   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    1.1484    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.9235   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    1.2445    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    2.2889   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    0.5916   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END