HMDB0000682
     RDKit          3D
Indoxyl sulfate
 21 22  0  0  0  0  0  0  0  0999 V2000
    4.1473    0.8953   -1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.1999   -0.1902 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9760   -0.8331    0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    1.3923    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.4912   -1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.8429   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -2.0764    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -1.9984    0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -0.7946    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.2773    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    1.0276    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    1.7923   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    1.2504   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.0400   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    1.2822    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -2.9405    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -2.7668    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.8790    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.4311    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    2.8074   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.8617   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END