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6-Amino-2-bromo-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt
6-Amino-2-bromo-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt ID: B204033
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c12C(C(N)CCCc1cc(cc2)Br)O	
FORMULA: C11H14BrNO
MASS: 256.1390
EXACT MASS: 255.0258761
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6020     0.0000 
   C   3    0.6000     1.0828     0.0000 
   C   4    0.5974     0.9903     1.0377     0.0000 
   C   5    1.0377     1.6127     0.5974     1.2000     0.0000 
   C   6    1.0816     0.5983     1.3490     1.5719     1.9419     0.0000 
   C   7    1.1985     1.7961     1.0375     1.0399     0.6011     2.2547 
   O   8    1.0160     0.5984     1.5944     1.0784     2.0452     1.0135 
   C   9    1.0375     1.5543     1.1985     0.6011     1.0399     2.1056 
   N  10    1.5951     1.0146     1.9376     1.9882     2.5244     0.5986 
  Br  11    1.7995     2.3965     1.5869     1.5891     1.0417     2.8511 
   C  12    1.0828     1.3500     0.6020     1.6127     0.9903     1.3493 
   C  13    1.3490     1.3493     1.0816     1.9419     1.5719     1.0834 
   C  14    1.3504     1.0821     1.3504     1.9290     1.9290     0.6020 

              C   7      O   8      C   9      N  10     Br  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.0782     0.0000 
   C   9    0.6000     1.6760     0.0000 
   N  10    2.7922     1.1200     2.5664     0.0000 
  Br  11    0.6010     2.6547     1.0398     3.3929     0.0000 
   C  12    1.5543     1.9379     1.7961     1.9370     2.0306     0.0000 
   C  13    2.1056     1.9374     2.2547     1.5947     2.6132     0.5983 
   C  14    2.3732     1.5944     2.3732     1.0146     2.9369     1.0821 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.6020     0.0000 



ATOMIC CHARGES
   C   1    0.0052118632
   C   2    0.1913343438
   C   3   -0.0232518480
   C   4   -0.0015996160
   C   5    0.0021961576
   C   6    0.1263081480
   C   7    0.0342353998
   O   8   -0.2167438780
   C   9    0.0064314624
   N  10   -0.1298643410
  Br  11   -0.0490092860
   C  12    0.0261770819
   C  13    0.0062481553
   C  14    0.0223263568


BOND ANGLES
   2    1    3   C3  Car  Car    128.532
   2    1    4   C3  Car  Car    111.323
   3    1    4  Car  Car  Car    120.145
   1    2    6  Car   C3   C3    128.595
   1    2    8  Car   C3   O3    115.650
   6    2    8   C3   C3   O3    115.755
   1    3    5  Car  Car  Car    120.145
   1    3   12  Car  Car   C3    128.532
   5    3   12  Car  Car   C3    111.323
   1    4    9  Car  Car  Car    119.917
   3    5    7  Car  Car  Car    119.917
   2    6   10   C3   C3   N3    115.916
   2    6   14   C3   C3   C3    128.727
  10    6   14   N3   C3   C3    115.357
   9    7   11  Car  Car   Br    119.944
   5    7    9  Car  Car  Car    119.939
   5    7   11  Car  Car   Br    120.118
   4    9    7  Car  Car  Car    119.939
   3   12   13  Car   C3   C3    128.595
  12   13   14   C3   C3   C3    128.727
   6   14   13   C3   C3   C3    128.292


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


CHIRAL ATOMS
   3    5    7   11    179.974
   3    5    7   11    179.974