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(1-Hydroxymethyl-3,3-dimethoxy-cycl
(1-Hydroxymethyl-3,3-dimethoxy-cycl
ID: BP-11870
Supplier:BroadPharm

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SMILES:C1(CC(C1)(CO)CO)(OC)OC	
FORMULA: C8H16O4
MASS: 176.2102
EXACT MASS: 176.1048590
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8500     0.0000 
   C   3    0.6010     0.6010     0.0000 
   C   4    0.6010     0.6010     0.8500     0.0000 
   O   5    0.6004     1.4014     0.9510     1.1917     0.0000 
   O   6    0.5975     1.3417     1.1985     0.8489     0.7305     0.0000 
   C   7    1.4453     0.5953     1.1055     1.1051     1.9869     1.9160 
   C   8    1.2624     0.6010     1.1917     0.7313     1.8607     1.5771 
   O   9    1.8237     1.0372     1.3270     1.6251     2.2770     2.3668 
   O  10    1.8214     1.0349     1.6229     1.3246     2.4087     2.1725 
   C  11    1.0378     1.8722     1.5863     1.4372     0.7474     0.6000 
   C  12    1.1091     1.9547     1.5488     1.6285     0.6010     0.8835 

              C   7      C   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5983     0.0000 
   O   9    0.6005     1.1987     0.0000 
   O  10    0.5981     0.5964     1.0349     0.0000 
   C  11    2.4629     2.1684     2.8612     2.7612     0.0000 
   C  12    2.5487     2.3466     2.8715     2.9224     0.4250     0.0000 




ATOMIC CHARGES
   C   1    0.1874921314
   C   2    0.0705772993
   C   3    0.0614601698
   C   4    0.0614601698
   O   5   -0.3316382252
   O   6   -0.3316382252
   C   7    0.1848094159
   C   8    0.1848094159
   O   9   -0.2203342525
   O  10   -0.2203342525
   C  11    0.1766681768
   C  12    0.1766681768


BOND ANGLES
   3    1    4   C3   C3   C3     90.000
   3    1    5   C3   C3   O3    104.657
   3    1    6   C3   C3   O3    179.804
   4    1    5   C3   C3   O3    165.343
   4    1    6   C3   C3   O3     90.196
   5    1    6   O3   C3   O3     75.146
   4    2    7   C3   C3   C3    134.956
   4    2    8   C3   C3   C3     74.944
   3    2    4   C3   C3   C3     90.000
   7    2    8   C3   C3   C3     60.012
   3    2    7   C3   C3   C3    135.044
   3    2    8   C3   C3   C3    164.944
   1    3    2   C3   C3   C3     90.000
   1    4    2   C3   C3   C3     90.000
   1    5   12   C3   O3   C3    134.770
   1    6   11   C3   O3   C3    120.140
   2    7    9   C3   C3   O3    120.307
   2    8   10   C3   C3   O3    119.598


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