SMILES:c1(sc(cc1)C=O)NC(=O)C	

FORMULA: C7H7NO2S
MASS: 169.2010
EXACT MASS: 169.0197495
INTERATOMIC DISTANCES

              C   1      S   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    1.2442     0.0000 
   N   3    1.2543     2.2283     0.0000 
   C   4    2.0193     1.2478     3.2361     0.0000 
   C   5    1.2529     2.0177     2.2339     2.0180     0.0000 
   C   6    2.1625     3.3383     1.2435     4.1588     2.6120     0.0000 
   C   7    2.0242     2.0237     3.2392     1.2543     1.2447     3.8226 
   O   8    2.4978     3.7373     2.1613     4.2198     2.2958     1.2500 
   C   9    3.2344     2.2316     4.4056     1.2521     3.2303     5.3914 
   O  10    4.1663     3.3484     5.4005     2.1694     3.8254     6.2573 
   C  11    3.3096     4.3892     2.1625     5.3286     3.8661     1.2543 

              C   7      O   8      C   9      O  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   O   8    3.5220     0.0000 
   C   9    2.2294     5.4672     0.0000 
   O  10    2.6166     6.1210     1.2459     0.0000 
   C  11    5.0706     2.1676     6.5360     7.4609     0.0000 



ATOMIC CHARGES
   C   1    0.1028455078
   S   2   -0.0671117469
   N   3   -0.1725921305
   C   4    0.0728870112
   C   5    0.0238507197
   C   6    0.2465219840
   C   7    0.0116946570
   O   8   -0.2729553950
   C   9    0.2406315022
   O  10   -0.2825861503
   C  11    0.0968140407


BOND ANGLES
   4    7    5  Car  Car  Car    107.712
   7    5    1  Car  Car  Car    108.282
   5    7    4  Car  Car  Car    107.712
   7    4    2  Car  Car   S2    107.956


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