SMILES:n1c(sc(c1CC)C(=O)OC)N	

FORMULA: C7H10N2O2S
MASS: 186.2315
EXACT MASS: 186.0462986
INTERATOMIC DISTANCES

              N   1      C   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8250     0.0000 
   S   3    1.3362     0.8252     0.0000 
   C   4    1.3362     1.3362     0.8276     0.0000 
   C   5    0.8239     1.3326     1.3343     0.8241     0.0000 
   C   6    1.4680     2.1324     2.1344     1.4683     0.8251     0.0000 
   C   7    2.2065     2.7467     2.5250     1.7205     1.4290     0.8250 
   C   8    2.1359     2.1363     1.4732     0.8250     1.4701     1.7932 
   O   9    2.7502     2.5274     1.7259     1.4289     2.2078     2.6151 
   O  10    2.5256     2.7496     2.2111     1.4289     1.7238     1.6415 
   C  11    3.3462     3.5187     2.9011     2.1827     2.5487     2.4076 
   N  12    1.4697     0.8250     1.4699     2.1362     2.1325     2.9015 

              C   7      C   8      O   9      O  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6396     0.0000 
   O   9    2.4268     0.8250     0.0000 
   O  10    1.1213     0.8249     1.4289     0.0000 
   C  11    1.7400     1.4289     1.6499     0.8251     0.0000 
   N  12    3.5581     2.9061     3.1828     3.5614     4.3137     0.0000 




ATOMIC CHARGES
   N   1   -0.2256310825
   C   2    0.2004481579
   S   3   -0.0422797425
   C   4    0.1212175691
   C   5    0.0732818220
   C   6    0.0466209289
   C   7    0.0067121309
   C   8    0.3486702441
   O   9   -0.2442813214
   O  10   -0.4409548482
   C  11    0.2559677613
   N  12   -0.0997716196


BOND ANGLES
   1    5    6  Nar  Car   C3    125.819
   5    6    7  Car   C3   C3    119.997
  12    2    3  Npl  Car   S2    125.933
   2    3    4  Car   S2  Car    107.888
   5    4    8  Car  Car   C2    126.110
   4    8    9  Car   C2   O2    119.997
   4    8   10  Car   C2   O3    120.002
  10    8    9   O3   C2   O2    120.001
   8    4    5   C2  Car  Car    126.110
   4    5    6  Car  Car   C3    125.828
   4    5    1  Car  Car  Nar    108.353
   9    8   10   O2   C2   O3    120.001
   8   10   11   C2   O3   C3    119.997
   6    5    1   C3  Car  Nar    125.819
   5    1    2  Car  Nar  Car    107.846
   3    2   12   S2  Car  Npl    125.933


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