SMILES:C(=O)c1c(c(ccc1OC)F)F	

FORMULA: C8H6F2O2
MASS: 172.1288
EXACT MASS: 172.0335859
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8400     0.0000 
   C   3    1.4549     0.8400     0.0000 
   C   4    2.2225     1.4549     0.8400     0.0000 
   C   5    2.5200     1.6800     1.4549     0.8399     0.0000 
   C   6    2.2224     1.4549     1.6800     1.4549     0.8400     0.0000 
   C   7    1.4550     0.8400     1.4549     1.6800     1.4549     0.8399 
   O   8    0.8400     1.4549     2.2224     2.9099     3.0287     2.5200 
   O   9    1.6801     1.4549     2.2224     2.5200     2.2224     1.4549 
   C  10    2.5200     2.2224     2.9098     3.0286     2.5200     1.6800 
   F  11    2.9099     2.2224     1.4549     0.8400     1.4549     2.2224 
   F  12    1.6800     1.4549     0.8400     1.4550     2.2224     2.5200 

              C   7      O   8      O   9      C  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.6801     0.0000 
   O   9    0.8400     1.4550     0.0000 
   C  10    1.4549     2.2224     0.8399     0.0000 
   F  11    2.5200     3.6615     3.3600     3.8494     0.0000 
   F  12    2.2225     2.5200     2.9099     3.6615     1.6801     0.0000 




ATOMIC CHARGES
   C   1    0.2395160372
   C   2    0.1057381944
   C   3    0.1734514750
   C   4    0.1676908301
   C   5    0.0350791656
   C   6    0.0394600393
   C   7    0.1441774601
   O   8   -0.2829566921
   O   9   -0.4712462898
   C  10    0.2524699546
   F  11   -0.2017946634
   F  12   -0.2015855111


BOND ANGLES
   8    1    2   O2   C2  Car    119.999
   1    2    3   C2  Car  Car    119.999
   1    2    7   C2  Car  Car    120.003
   7    2    3  Car  Car  Car    119.999
   2    3    4  Car  Car  Car    119.999
   2    3   12  Car  Car    F    119.999
  12    3    4    F  Car  Car    120.003
   3    4    5  Car  Car  Car    119.999
   3    4   11  Car  Car    F    119.999
  11    4    5    F  Car  Car    120.002
   4    5    6  Car  Car  Car    120.002
   3    2    7  Car  Car  Car    119.999
   2    7    9  Car  Car   O3    119.999
   2    1    8  Car   C2   O2    119.999
   5    4   11  Car  Car    F    120.002
   4    3   12  Car  Car    F    120.003


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