HMDB0031617
     RDKit          3D
Benzylideneacetone
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6525   -0.0345   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.1543    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.3888    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.0834    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -0.1571   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -0.2496   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -0.0886    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.1772    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -0.4380   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.6009   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -0.5101   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -1.1252   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.5269   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    0.3611   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    0.2281    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -0.2950   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.1196    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -0.0421    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -0.5036   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -0.8065   -2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -0.6471   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END