SMILES:c1(nc2c([nH]1)ccc(C(=O)O)c2)C(F)(F)F	

FORMULA: C9H5F3N2O2
MASS: 230.1434
EXACT MASS: 230.0303121
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.1862     0.0000 
   N   3    1.1930     1.9417     0.0000 
   C   4    1.1875     2.1095     2.1134     0.0000 
   C   5    1.9462     1.2177     1.9609     3.0970     0.0000 
   C   6    1.9527     1.9710     1.2140     3.1011     1.2292     0.0000 
   C   7    5.0822     4.2503     4.7841     6.2406     3.1437     3.5987 
   C   8    3.9712     3.2577     3.6021     5.1481     2.0750     2.4118 
   C   9    3.1106     2.1986     3.0760     4.2325     1.1793     2.0823 
   O  10    6.0660     5.3440     5.5954     7.2468     4.1762     4.3815 
   C  11    3.1202     3.0877     2.2004     4.2396     2.0859     1.1814 
   C  12    3.9744     3.6076     3.2564     5.1506     2.4118     2.0750 
   F  13    1.6971     1.8910     2.8811     1.2125     3.0978     3.5500 
   F  14    2.4250     3.2592     3.2616     1.2375     4.3175     4.3204 
   F  15    1.6971     2.8748     1.8900     1.2125     3.5393     3.0938 
   O  16    5.4953     4.4867     5.4388     6.5814     3.5794     4.3370 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.1872     0.0000 
   C   9    2.0548     1.2011     0.0000 
   O  10    1.2187     2.1024     3.1869     0.0000 
   C  11    3.1972     2.0983     2.4000     3.6873     0.0000 
   C  12    2.1160     1.2292     2.0947     2.4853     1.2032     0.0000 
   F  13    6.1168     5.1486     4.0626     7.2304     4.7312     5.4327 
   F  14    7.4576     6.3787     5.4314     8.4793     5.4369     6.3807 
   F  15    6.5891     5.4257     4.7185     7.4628     4.0625     5.1461 
   O  16    1.1917     2.0830     2.4003     2.0436     4.1811     3.2151 

              F  13      F  14      F  15      O  16
              --------------------------------------------
   F  13    0.0000 
   F  14    1.7325     0.0000 
   F  15    2.4250     1.7325     0.0000 
   O  16    6.2365     7.7450     7.1187     0.0000 



ATOMIC CHARGES
   C   1    0.2351678642
   N   2   -0.2218363899
   N   3   -0.2218390974
   C   4    0.4522795275
   C   5    0.1007292759
   C   6    0.1005255304
   C   7    0.3878023211
   C   8    0.0813659931
   C   9    0.0272566991
   O  10   -0.2405514856
   C  11    0.0208929998
   C  12    0.0082215150
   F  13   -0.1631544225
   F  14   -0.1631544225
   F  15   -0.1631544225
   O  16   -0.2405514856


BOND ANGLES
   5    6    3  Car  Car  Nar    106.756
   6    3    1  Car  Nar  Car    108.433
   8   12   11  Car  Car  Car    119.228
  12   11    6  Car  Car  Car    120.952
   3    6    5  Nar  Car  Car    106.756
   6    5    2  Car  Car  Nar    107.319
  11   12    8  Car  Car  Car    119.228
  12    8    9  Car  Car  Car    119.053


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    4    179.974
   6    3    1    2      0.026
   6    3    1    4    179.974
  13    4    1    2      0.026
  13    4    1    3    179.974
  14    4    1    2    180.000
  14    4    1    3    180.000
  15    4    1    2    179.974
  15    4    1    3      0.026
   9    5    2    1    179.974
   6    5    2    1      0.026
  11    6    3    1    179.974
   5    6    3    1      0.026
  10    7    8    9    179.974
  10    7    8   12      0.026
  16    7    8    9      0.026
  16    7    8   12    179.974
   7    8    9    5    179.974
  12    8    9    5      0.026
   8    9    5    2    179.974
   8    9    5    6      0.026
  12   11    6    3    179.974
  12   11    6    5      0.026
   8   12   11    6      0.026
   3    6    5    2      0.026
   3    6    5    9    179.974
  11    6    5    2    179.974
  11    6    5    9      0.026
  11   12    8    7    179.974
  11   12    8    9      0.026


CHIRAL ATOMS
   C     4 is chiral: counterclockwise