SMILES:c1nc(c2c(n1)[nH]cc2C(=O)OCC)Cl	

FORMULA: C9H8ClN3O2
MASS: 225.6317
EXACT MASS: 225.0305042
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8274     0.0000 
   C   3    1.4310     0.8255     0.0000 
   N   4    0.8229     1.4305     1.6530     0.0000 
   C   5    1.4232     1.6495     1.4328     0.8201     0.0000 
   C   6    1.6498     1.4272     0.8224     1.4329     0.8340     0.0000 
   C   7    2.4709     2.2361     1.5145     2.1252     1.3495     0.8340 
   C   8    2.7387     2.7415     2.1611     2.1583     1.3495     1.3495 
   N   9    2.2313     2.4711     2.1263     1.5108     0.8340     1.3494 
   C  10    3.1032     2.6885     1.8725     2.8846     2.1492     1.4782 
   O  11    3.1437     2.5422     1.7376     3.1408     2.5384     1.7282 
   O  12    3.8656     3.5020     2.6923     3.5530     2.7632     2.2170 
   C  13    4.0904     3.8822     3.1269     3.6224     2.8023     2.4810 
   C  14    4.9077     4.7062     3.9447     4.4120     3.5931     3.3055 
  Cl  15    2.1850     1.4293     0.8250     2.4780     2.1881     1.4266 

              C   7      C   8      N   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8341     0.0000 
   N   9    1.3494     0.8339     0.0000 
   C  10    0.8250     1.4782     2.1492     0.0000 
   O  11    1.4289     2.2170     2.7631     0.8250     0.0000 
   O  12    1.4290     1.7283     2.5384     0.8251     1.4290     0.0000 
   C  13    1.6500     1.5162     2.3387     1.4290     2.1827     0.8250 
   C  14    2.4749     2.2676     3.0553     2.1827     2.8578     1.4289 
  Cl  15    1.7979     2.5934     2.7724     1.7754     1.2844     2.5722 

              C  13      C  14     Cl  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.8249     0.0000 
  Cl  15    3.1875     3.9580     0.0000 



ATOMIC CHARGES
   C   1    0.2010603211
   N   2   -0.2122582538
   C   3    0.1432351127
   N   4   -0.2047938927
   C   5    0.1665565918
   C   6    0.0720649303
   C   7    0.1000078084
   C   8    0.1071636350
   N   9   -0.2247200670
   C  10    0.3429112973
   O  11   -0.2448362171
   O  12   -0.4453967528
   C  13    0.2088944403
   C  14    0.0512819832
  Cl  15   -0.0611709369


BOND ANGLES
   6    5    4  Car  Car  Nar    120.050
   5    4    1  Car  Nar  Car    120.048
  10    7    8   C2  Car  Car    126.005
   7    8    9  Car  Car  Nar    107.994
   8    7   10  Car  Car   C2    126.005
   7   10   11  Car   C2   O2    120.003
   7   10   12  Car   C2   O3    120.001
   4    5    6  Nar  Car  Car    120.050
   5    6    7  Car  Car  Car    108.002
  12   10   11   O3   C2   O2    119.996
  11   10   12   O2   C2   O3    119.996
  10   12   13   C2   O3   C3    119.996
  15    3    6   Cl  Car  Car    119.990
   3    6    7  Car  Car  Car    132.228
   6    3   15  Car  Car   Cl    119.990


TORSION ANGLES
   9    5    4    1    179.974
   6    5    4    1      0.026
   5    6    7    8      0.026
   5    6    7   10    179.974
   3    6    7    8    179.974
   3    6    7   10      0.026
   6    7    8    9      0.026
  10    7    8    9    179.974
   7    8    9    5      0.026
   8    9    5    4    179.974
   8    9    5    6      0.026
   5    4    1    2      0.026
   6    7   10   11      0.026
   6    7   10   12    179.974
   8    7   10   11    179.974
   8    7   10   12      0.026
   4    5    6    7    179.974
   4    5    6    3      0.026
   9    5    6    7      0.026
   9    5    6    3    179.974
   7   10   12   13      0.026
  11   10   12   13    179.974
   1    2    3    6      0.026
   1    2    3   15    179.974
  10   12   13   14    179.974
   2    3    6    7    179.974
   2    3    6    5      0.026
  15    3    6    7      0.026
  15    3    6    5    179.974
   4    1    2    3      0.026