HMDB0000557
     RDKit          3D
L-Alloisoleucine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.7753   -0.6280    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.2209   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    0.8085   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1706    1.6907    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -0.1987   -0.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0610   -0.8659   -1.8493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -1.1318    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -2.3646    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -0.6885    1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -1.7122    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.6496    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -0.2570    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -0.3131   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    1.0995   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    1.4921   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.1032    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    2.5641    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    1.2121    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    0.4010   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -1.8846   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -0.5070   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -0.3911    2.1911 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  6
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  6
  6 20  1  0
  6 21  1  0
  9 22  1  0
M  END