HMDB0132500
     RDKit          3D
2-[4-(sulfooxy)phenyl]acetic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.2540    0.6106   -1.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    0.1882   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.2386   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -0.3471    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -0.2734    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.3322    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -1.2455    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -0.1387    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -0.0939    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    0.5085   -0.1776 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3536    0.3271    0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.9991   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -0.2744   -1.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.9117    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.8530    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    1.0665   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -1.4210    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    0.2321    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -2.2309   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -2.0577    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.9870   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    1.8032    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.6631    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
 15  5  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
M  END