HMDB0031482
     RDKit          3D
3-Heptanone
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.1931   -0.7075    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.3443   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0165   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.0295   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.7228   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.5019   -1.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.4234    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -0.4207   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.7007    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -0.8040    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -0.4646    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.3151    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.3901   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.9592   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -0.0459    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    1.1164   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    2.0203   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -1.4098   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.3287    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.5314   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -1.2254    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    0.5644    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END