HMDB0032447
     RDKit          3D
1,5-Octadien-3-one
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6402   -1.1621   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    0.0123   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    0.3808   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    1.5135   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.5534   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.0037   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.1751    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.7183    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    1.0836   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -1.4995   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -1.8721   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    0.6988   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.8313    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -1.4899   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.2711   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -0.1074    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.0250    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.6667    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.6331   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    0.1195   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    1.6172   -0.0529 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  2  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
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END