HMDB0032345
     RDKit          3D
Isobutyl isothiocyanate
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.0713   -0.1332    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.1353   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.1933   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -0.6210   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    0.1536    0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.3468    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.2002    1.1846 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    0.6254    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -1.1029    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.1263    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.8557   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    1.8954   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    1.6127   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.9913   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.5118   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.6910   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
M  END