SMILES:c1(ccc(cc1)c1sccn1)O	

FORMULA: C9H7NOS
MASS: 177.2230
EXACT MASS: 177.0248348
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8463     0.0000 
   C   3    1.4657     0.8462     0.0000 
   C   4    1.6925     1.4658     0.8463     0.0000 
   C   5    1.4657     1.6925     1.4658     0.8463     0.0000 
   C   6    0.8463     1.4658     1.6925     1.4658     0.8462     0.0000 
   S   7    3.1123     2.9727     2.2651     1.5080     1.7675     2.6134 
   C   8    2.5387     2.2390     1.4658     0.8462     1.4658     2.2390 
   N   9    3.1123     2.6134     1.7675     1.5080     2.2651     2.9727 
   C  10    3.8642     3.4319     2.5903     2.1898     2.8196     3.6081 
   C  11    3.8642     3.6081     2.8196     2.1898     2.5903     3.4319 
   O  12    0.8463     1.4658     2.2390     2.5388     2.2390     1.4658 

              S   7      C   8      N   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   S   7    0.0000 
   C   8    0.8462     0.0000 
   N   9    1.3692     0.8462     0.0000 
   C  10    1.3693     1.3693     0.8463     0.0000 
   C  11    0.8463     1.3693     1.3693     0.8462     0.0000 
   O  12    3.9423     3.3850     3.9423     4.7064     4.7064     0.0000 




ATOMIC CHARGES
   C   1    0.1957468921
   C   2    0.0420932703
   C   3    0.0052912803
   C   4    0.0240218621
   C   5    0.0052912803
   C   6    0.0420932703
   S   7   -0.0658912578
   C   8    0.1107618179
   N   9   -0.2367846211
   C  10    0.1064369822
   C  11    0.0575094372
   O  12   -0.2865702137


BOND ANGLES
   6    1    2  Car  Car  Car    120.005
   1    2    3  Car  Car  Car    119.998
  12    1    2   O3  Car  Car    119.998
   1    2    3  Car  Car  Car    119.998
   8    4    5  Car  Car  Car    120.004
   4    5    6  Car  Car  Car    120.004
   2    1    6  Car  Car  Car    120.005
  12    1    6   O3  Car  Car    119.998
  11    7    8  Car   S2  Car    108.002
   7    8    9   S2  Car  Nar    107.999
   8    7   11  Car   S2  Car    108.002
   5    4    8  Car  Car  Car    120.004
   4    8    9  Car  Car  Nar    126.000
   2    1   12  Car  Car   O3    119.998
   6    1   12  Car  Car   O3    119.998


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