SMILES:c1(ccc2c(c1)NC(=O)CO2)C(=O)O	

FORMULA: C9H7NO4
MASS: 193.1562
EXACT MASS: 193.0375077
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    1.5230     2.6379     4.0295     4.5690     4.0295     2.6379 
   O   8    2.6379     4.0295     5.2758     5.4913     4.5690     3.0460 
   O   9    2.6379     3.0460     4.5689     5.4912     5.2758     4.0294 
   O  10    4.5689     4.0294     2.6379     1.5230     2.6379     4.0295 
   C  11    5.4912     5.2758     4.0295     2.6379     3.0460     4.5690 
   C  12    5.2758     5.4912     4.5690     3.0460     2.6379     4.0295 
   N  13    4.0294     4.5689     4.0295     2.6379     1.5230     2.6379 
   O  14    6.6386     6.9793     6.0921     4.5690     4.0295     5.2759 

              C   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.5230     0.0000 
   O   9    1.5230     2.6379     0.0000 
   O  10    6.0920     6.9792     6.9792     0.0000 
   C  11    6.9793     7.6150     8.0589     1.5230     0.0000 
   C  12    6.6386     6.9793     7.9137     2.6379     1.5230     0.0000 
   N  13    5.2758     5.4912     6.6385     3.0460     2.6379     1.5230 
   O  14    7.9138     8.0590     9.2641     4.0295     2.6379     1.5230 

              N  13      O  14
              ----------------------
   N  13    0.0000 
   O  14    2.6380     0.0000 



ATOMIC CHARGES
   C   1    0.0812647981
   C   2    0.0097761552
   C   3    0.0384788729
   C   4    0.1544447718
   C   5    0.1075187400
   C   6    0.0262532721
   C   7    0.3877969747
   O   8   -0.2405515759
   O   9   -0.2405515759
   O  10   -0.4642301080
   C  11    0.2915447760
   C  12    0.2901611410
   N  13   -0.1729867023
   O  14   -0.2689195396


BOND ANGLES
   7    1    2  Cac  Car  Car    119.999
   1    2    3  Car  Car  Car    120.001
  10    4    5   O3  Car  Car    120.001
   4    5    6  Car  Car  Car    119.999
   2    1    7  Car  Car  Cac    119.999
   1    7    8  Car  Cac O.co2    119.999
   1    7    9  Car  Cac O.co2    120.000
   5    4   10  Car  Car   O3    120.001
   4   10   11  Car   O3   C3    120.000
  14   12   13   O2   C2  Nam    120.002
  12   13    5   C2  Nam  Car    120.000
  13   12   14  Nam   C2   O2    120.002
   9    7    8 O.co2  Cac O.co2    120.001
   8    7    9 O.co2  Cac O.co2    120.001


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