SMILES:c1(nc2c(s1)cc(cc2)OCC)N	

FORMULA: C9H10N2OS
MASS: 194.2535
EXACT MASS: 194.0513840
INTERATOMIC DISTANCES

              C   1      N   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7125     0.0000 
   S   3    0.7025     1.2336     0.0000 
   C   4    1.2167     1.4150     0.7117     0.0000 
   C   5    1.4100     1.2250     1.2336     0.7083     0.0000 
   C   6    1.8624     2.1226     1.2250     0.7075     1.2264     0.0000 
   N   7    0.7127     1.2264     1.2250     1.8713     2.1226     2.4500 
   C   8    2.1139     1.8672     1.8764     1.2243     0.7039     1.4167 
   C   9    2.4417     2.5503     1.8729     1.2250     1.4150     0.7075 
   C  10    2.5447     2.4500     2.1289     1.4171     1.2250     1.2300 
   O  11    3.0742     3.2416     2.4500     1.8713     2.1226     1.2250 
   C  12    3.6750     3.7508     3.0921     2.4583     2.5583     1.8795 
   C  13    4.3018     4.4252     3.6833     3.0912     3.2494     2.4583 

              N   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.8265     0.0000 
   C   9    3.0829     1.2285     0.0000 
   C  10    3.2430     0.7091     0.7125     0.0000 
   O  11    3.6750     1.8756     0.7075     1.2300     0.0000 
   C  12    4.3104     2.1334     1.2333     1.4243     0.7147     0.0000 
   C  13    4.9083     2.8409     1.8795     2.1319     1.2333     0.7075 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.2005607796
   N   2   -0.2214524759
   S   3   -0.0483286376
   C   4    0.0528281190
   C   5    0.0895388983
   C   6    0.0449613876
   N   7   -0.0997640342
   C   8    0.0227852418
   C   9    0.1391479972
   C  10    0.0384761088
   O  11   -0.4754436520
   C  12    0.2055256986
   C  13    0.0511645689


BOND ANGLES
   5    4    3  Car  Car   S2    120.619
   4    3    1  Car   S2  Car    118.713
   9   10    8  Car  Car  Car    119.577
  10    8    5  Car  Car  Car    120.212
   3    4    5   S2  Car  Car    120.619
   4    5    2  Car  Car  Nar     90.000
   8   10    9  Car  Car  Car    119.577
  10    9    6  Car  Car  Car    120.040


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