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2-Amino-7-bromo-indan-1-ol 1HCl salt
2-Amino-7-bromo-indan-1-ol 1HCl salt ID: B204002
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c12c(CC(C1O)N)cccc2Br	
FORMULA: C9H10BrNO
MASS: 228.0858
EXACT MASS: 226.9945759
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5334     0.0000 
   C   3    0.5297     0.8594     0.0000 
   C   4    0.8591     0.8591     0.5309     0.0000 
   C   5    0.8594     0.5297     0.8584     0.5309     0.0000 
   C   6    0.5338     0.9241     0.9723     1.3859     1.3642     0.0000 
   N   7    1.3761     1.3761     0.9485     0.5333     0.9485     1.8893 
   O   8    0.9487     1.3784     0.5349     0.9488     1.3768     1.2032 
  Br   9    0.9204     1.4074     1.1557     1.6629     1.7775     0.5292 
   C  10    0.9205     0.5318     1.3613     1.3843     0.9719     1.0625 
   C  11    1.0641     0.9208     1.5858     1.7578     1.4342     0.9220 
   C  12    0.9208     1.0641     1.4342     1.7578     1.5858     0.5302 

              N   7      O   8     Br   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   O   8    1.1577     0.0000 
  Br   9    2.1010     1.1402     0.0000 
   C  10    1.8882     1.8535     1.5917     0.0000 
   C  11    2.2864     1.9958     1.4060     0.5282     0.0000 
   C  12    2.2864     1.7272     0.9183     0.9184     0.5334     0.0000 




ATOMIC CHARGES
   C   1    0.0114672075
   C   2   -0.0217168770
   C   3    0.1921420873
   C   4    0.1306290276
   C   5    0.0480836788
   C   6    0.0326913669
   N   7   -0.1295052635
   O   8   -0.2167152778
  Br   9   -0.0492567418
   C  10   -0.0044223490
   C  11    0.0001653651
   C  12    0.0064377760


BOND ANGLES
   2    1    3  Car  Car   C3    107.864
   2    1    6  Car  Car  Car    119.961
   3    1    6   C3  Car  Car    132.176
   1    2    5  Car  Car   C3    107.864
   1    2   10  Car  Car  Car    119.578
   5    2   10   C3  Car  Car    132.558
   1    3    4  Car   C3   C3    108.195
   1    3    8  Car   C3   O3    126.011
   4    3    8   C3   C3   O3    125.795
   3    4    7   C3   C3   N3    126.058
   3    4    5   C3   C3   C3    107.883
   5    4    7   C3   C3   N3    126.058
   2    5    4  Car   C3   C3    108.195
   1    6    9  Car  Car   Br    119.961
   1    6   12  Car  Car  Car    119.852
   9    6   12   Br  Car  Car    120.187
   2   10   11  Car  Car  Car    120.619
  10   11   12  Car  Car  Car    119.803
   6   12   11  Car  Car  Car    120.187


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


CHIRAL ATOMS
   2   10   11   12      0.026
   2   10   11   12      0.026