SMILES:c1c(c(cc(c1)C#N)C(F)(F)F)S	

FORMULA: C8H4F3NS
MASS: 203.1843
EXACT MASS: 203.0016548
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8273     0.0000 
   C   3    1.4309     0.8255     0.0000 
   C   4    1.6520     1.4312     0.8271     0.0000 
   C   5    1.4273     1.6525     1.4341     0.8306     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4327     0.8241     0.0000 
   S   7    1.4312     0.8250     1.4296     2.1853     2.4776     2.1836 
   C   8    2.1850     1.4294     0.8250     1.4307     2.1886     2.4780 
   F   9    2.4775     1.6502     1.4289     2.1847     2.8630     2.9769 
   F  10    2.8598     2.1832     1.4289     1.6510     2.4816     2.9780 
   F  11    1.8534     1.0275     1.0045     1.8277     2.3925     2.3999 
   C  12    2.1808     2.4775     2.1880     1.4340     0.8250     1.4283 
   N  13    2.9744     3.3039     2.9807     2.1878     1.6514     2.1843 

              S   7      C   8      F   9      F  10      F  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
   C   8    1.6508     0.0000 
   F   9    1.4297     0.8250     0.0000 
   F  10    2.4758     0.8250     1.4289     0.0000 
   F  11    0.8803     0.8251     0.6314     1.6359     0.0000 
   C  12    3.3026     2.8647     3.6020     2.9831     3.1779     0.0000 
   N  13    4.1289     3.6037     4.3725     3.6055     3.9803     0.8264 

              N  13
              -----------
   N  13    0.0000 



ATOMIC CHARGES
   C   1    0.0076091281
   C   2    0.0396114721
   C   3    0.0785449317
   C   4    0.0146475289
   C   5    0.0684303599
   C   6    0.0107905192
   S   7   -0.0507702511
   C   8    0.4190754401
   F   9   -0.1658384327
   F  10   -0.1658384327
   F  11   -0.1658384327
   C  12    0.1004069373
   N  13   -0.1908307681


BOND ANGLES
   3    2    7  Car  Car   S3    120.029
   8    3    4   C3  Car  Car    119.995
   3    4    5  Car  Car  Car    119.788
   4    3    8  Car  Car   C3    119.995
   3    8    9  Car   C3    F    119.997
   3    8   10  Car   C3    F    120.004
   3    8   11  Car   C3    F     75.002
   7    2    3   S3  Car  Car    120.029
   2    3    4  Car  Car  Car    120.006
   2    3    8  Car  Car   C3    119.999
  10    8    9    F   C3    F    119.999
  11    8    9    F   C3    F     44.995
  12    5    6   C1  Car  Car    120.020
   5    6    1  Car  Car  Car    120.129
   9    8   10    F   C3    F    119.999
  11    8   10    F   C3    F    164.994
   9    8   11    F   C3    F     44.995
  10    8   11    F   C3    F    164.994
   6    5   12  Car  Car   C1    120.020
   5   12   13  Car   C1   N1    179.848


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


CHIRAL ATOMS
   C     8 is chiral: counterclockwise