SMILES:C(#Cc1ccccc1)c1sc(cc1)C=O	

FORMULA: C13H8OS
MASS: 212.2670
EXACT MASS: 212.0295859
INTERATOMIC DISTANCES

              C   1      C   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.9955     0.0000 
   S   3    1.8721     2.8281     0.0000 
   C   4    1.0044     1.9998     0.9912     0.0000 
   C   5    2.7145     3.7053     0.9948     1.7208     0.0000 
   C   6    1.5316     2.3855     1.7137     0.9875     1.9840     0.0000 
   C   7    2.9505     3.9269     1.7158     1.9840     0.9875     1.7208 
   C   8    3.7069     4.6710     1.8429     2.7580     1.1293     3.1133 
   O   9    4.6749     5.6624     2.8704     3.6833     1.9625     3.8102 
   C  10    1.9965     1.0010     3.8087     3.0008     4.7031     3.3266 
   C  11    2.9573     2.0085     4.8240     3.9376     5.6584     4.0534 
   C  12    2.4826     1.6575     4.0023     3.4094     4.9780     3.9915 
   C  13    3.9534     2.9635     5.7835     4.9542     6.6675     5.1557 
   C  14    3.6122     2.7379     5.1183     4.5459     6.1009     5.1072 
   C  15    4.2091     3.2347     5.9015     5.2007     6.8526     5.5966 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.8334     0.0000 
   O   9    2.1914     1.1391     0.0000 
   C  10    4.9173     5.6500     6.6571     0.0000 
   C  11    5.7396     6.6634     7.6208     1.1427     0.0000 
   C  12    5.3934     5.7732     6.8598     1.1376     1.9706     0.0000 
   C  13    6.8185     7.6250     8.6259     1.9750     1.1365     2.2746 
   C  14    6.5299     6.8608     7.9615     1.9723     2.2750     1.1365 
   C  15    7.1577     7.7051     8.7713     2.2709     1.9624     1.9626 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.9706     0.0000 
   C  15    1.1333     1.1341     0.0000 



ATOMIC CHARGES
   C   1   -0.0531881988
   C   2   -0.0592514725
   S   3   -0.0752429169
   C   4    0.0713048571
   C   5    0.0722311008
   C   6    0.0154030995
   C   7    0.0109551576
   C   8    0.2406097992
   O   9   -0.2825864460
   C  10    0.0419830863
   C  11    0.0082461852
   C  12    0.0082461852
   C  13    0.0006253675
   C  14    0.0006253675
   C  15    0.0000388284


BOND ANGLES
   7    5    3  Car  Car   S2    119.892
   5    3    4  Car   S2  Car    120.095
  15   13   11  Car  Car  Car    119.667
  13   11   10  Car  Car  Car    120.122
   3    5    7   S2  Car  Car    119.892
   5    7    6  Car  Car  Car     90.000
  11   13   15  Car  Car  Car    119.667
  13   15   14  Car  Car  Car    120.712


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