SMILES:c1(c(nc(s1)C)C)C(=O)OCC	

FORMULA: C8H11NO2S
MASS: 185.2434
EXACT MASS: 185.0510496
INTERATOMIC DISTANCES

              C   1      C   2      N   3      S   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4101     0.0000 
   N   3    2.3194     1.4384     0.0000 
   S   4    1.4362     2.2973     2.3139     0.0000 
   C   5    2.3124     2.2940     1.4148     1.4308     0.0000 
   C   6    1.4178     2.5395     3.7017     2.5266     3.6807     0.0000 
   O   7    2.4649     2.9824     4.3839     3.8186     4.7525     1.4459 
   O   8    2.4749     3.8130     4.7640     2.9753     4.3658     1.4177 
   C   9    2.5348     1.4429     2.5630     3.6963     3.6921     3.1146 
   C  10    3.7231     3.7026     2.5446     2.5703     1.4526     5.0357 
   C  11    3.7850     5.0157     6.1037     4.4121     5.7949     2.4772 
   C  12    4.9697     6.2914     7.2496     5.3021     6.7308     3.7947 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.4753     0.0000 
   C   9    2.8397     4.5283     0.0000 
   C  10    6.1826     5.5220     5.0454     0.0000 
   C  11    2.8595     1.4372     5.4625     6.9574     0.0000 
   C  12    4.3071     2.4948     6.8610     7.7261     1.4477     0.0000 




ATOMIC CHARGES
   C   1    0.1196660184
   C   2    0.0718073441
   N   3   -0.2467941329
   S   4   -0.0647087019
   C   5    0.0884159160
   C   6    0.3485044137
   O   7   -0.2442836468
   O   8   -0.4450607477
   C   9    0.0528553096
   C  10    0.0594052633
   C  11    0.2089107519
   C  12    0.0512822122


BOND ANGLES
   5    3    2  Car  Nar  Car    107.024
   3    2    1  Nar  Car  Car    109.025
   2    3    5  Car  Nar  Car    107.024
   3    5    4  Nar  Car   S2    108.806


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