SMILES:O(c1c(OCC(=O)O)cccc1)CC(=O)O	79427

FORMULA: C10H10O6
MASS: 226.1828
EXACT MASS: 226.0477380
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    2.6457     4.5826     0.0000 
   O   4    4.5826     2.6458     7.0000     0.0000 
   O   5    2.0000     3.4641     1.7320     5.5678     0.0000 
   O   6    3.4641     2.0000     5.5677     1.7321     4.0000     0.0000 
   C   7    1.0000     1.7321     3.4641     4.3590     3.0000     3.6055 
   C   8    1.7321     1.0000     4.3589     3.4641     3.6056     2.9999 
   C   9    1.7320     2.6458     3.6055     5.1962     3.6055     4.5826 
   C  10    2.6458     1.7320     5.1962     3.6055     4.5826     3.6055 
   C  11    2.6457     3.0000     4.5826     5.2915     4.5826     5.0000 
   C  12    3.0000     2.6458     5.2915     4.5826     5.0000     4.5826 
   C  13    1.0000     3.0000     1.7320     5.5678     1.7320     4.3589 
   C  14    3.0000     1.0000     5.5677     1.7321     4.3589     1.7320 
   C  15    1.7320     3.6056     1.0000     6.0000     1.0000     4.5826 
   C  16    3.6055     1.7320     6.0000     1.0001     4.5826     1.0000 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     2.0000     0.0000 
   C  11    1.7320     2.0000     1.0000     1.7321     0.0000 
   C  12    2.0000     1.7321     1.7320     1.0001     1.0000     0.0000 
   C  13    1.7320     2.6458     2.0000     3.4641     3.0000     3.6055 
   C  14    2.6458     1.7320     3.4641     2.0000     3.6055     3.0000 
   C  15    2.6457     3.4641     3.0000     4.3589     4.0000     4.5826 
   C  16    3.4641     2.6457     4.3589     2.9999     4.5826     4.0000 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    4.0000     0.0000 
   C  15    1.0000     4.5826     0.0000 
   C  16    4.5826     1.0000     5.0000     0.0000 



ATOMIC CHARGES
   O   1   -0.4606083638
   O   2   -0.4606083638
   O   3   -0.2414837094
   O   4   -0.2414837094
   O   5   -0.2414837094
   O   6   -0.2414837094
   C   7    0.1730476720
   C   8    0.1730476720
   C   9    0.0400665416
   C  10    0.0400665416
   C  11    0.0033188999
   C  12    0.0033188999
   C  13    0.3186988107
   C  14    0.3186988107
   C  15    0.4084438585
   C  16    0.4084438585


BOND ANGLES
  13    1    7   C3   O3  Car    120.001
   1    7    8   O3  Car  Car    119.998
   1    7    9   O3  Car  Car    120.001
   7    1   13  Car   O3   C3    120.001
   1   13   15   O3   C3  Cac    120.001
  14    2    8   C3   O3  Car    119.999
   2    8   10   O3  Car  Car    120.001
   8    2   14  Car   O3   C3    119.999
   2   14   16   O3   C3  Cac    119.999
   9    7    8  Car  Car  Car    120.001
   7    8   10  Car  Car  Car    119.998
   8    7    9  Car  Car  Car    120.001
   7    9   11  Car  Car  Car    120.001


TORSION ANGLES
  13    1    7    8    179.974
  13    1    7    9      0.026
   7    1   13   15    179.974
  14    2    8    7    179.974
  14    2    8   10      0.026
   8    2   14   16    179.974
   1    7    8    2      0.026
   1    7    8   10    179.974
   9    7    8    2    179.974
   9    7    8   10      0.026
   1    7    9   11    179.974
   8    7    9   11      0.026
   2    8   10   12    179.974
   7    8   10   12      0.026
   7    9   11   12      0.026
   8   10   12   11      0.026
   9   11   12   10      0.026
   1   13   15    3    179.974
   1   13   15    5      0.026
   2   14   16    4    179.974
   2   14   16    6      0.026