REMARK  Name = BDB007927
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.542  -0.709  -0.234  0.00  0.00    -0.037 A 
ATOM      2  C   LIG    1        0.982  -1.738   0.609  0.00  0.00    +0.005 A 
ATOM      3  C   LIG    1        1.964  -2.634   0.179  0.00  0.00    +0.015 A 
ATOM      4  C   LIG    1        2.518  -2.512  -1.097  0.00  0.00    +0.008 A 
ATOM      5  C   LIG    1        2.063  -1.506  -1.952  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1        1.084  -0.608  -1.523  0.00  0.00    +0.005 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -0.504   0.274   0.235  0.00  0.00    +0.155 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -1.903  -0.027  -0.258  0.00  0.00    +0.312 C 
ATOM      9  O   LIG    1       -2.201  -0.747  -1.201  0.00  0.00    -0.250 OA
BRANCH   8  10
ATOM     10  O   LIG    1       -2.802   0.671   0.493  0.00  0.00    -0.460 OA
BRANCH  10  11
ATOM     11  C   LIG    1       -4.163   0.472   0.100  0.00  0.00    +0.268 C 
BRANCH  11  14
ATOM     12  C   LIG    1       -5.158  -0.854   2.577  0.00  0.00    +0.044 C 
ATOM     13  C   LIG    1       -5.506   0.577   2.261  0.00  0.00    -0.044 A 
ATOM     14  C   LIG    1       -5.045   1.218   1.083  0.00  0.00    -0.004 A 
ATOM     15  C   LIG    1       -5.381   2.576   0.859  0.00  0.00    -0.044 A 
ATOM     16  C   LIG    1       -4.893   3.328  -0.352  0.00  0.00    +0.044 C 
ATOM     17  C   LIG    1       -6.206   3.248   1.775  0.00  0.00    +0.004 A 
ATOM     18  C   LIG    1       -6.679   2.603   2.913  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -6.330   1.278   3.156  0.00  0.00    +0.004 A 
ENDBRANCH  11  14
ENDBRANCH  10  11
ENDBRANCH   8  10
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  20
ATOM     20  S   LIG    1        3.800  -3.624  -1.635  0.00  0.00    -0.120 S 
BRANCH  20  21
ATOM     21  C   LIG    1        5.232  -2.856  -0.792  0.00  0.00    +0.110 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.673  -1.567  -1.448  0.00  0.00    -0.023 A 
ATOM     23  C   LIG    1        5.395  -0.281  -0.940  0.00  0.00    +0.063 A 
ATOM     24  C   LIG    1        5.759   0.862  -1.673  0.00  0.00    +0.015 A 
ATOM     25  C   LIG    1        6.426   0.745  -2.892  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        6.728  -0.516  -3.393  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        6.353  -1.657  -2.682  0.00  0.00    +0.005 A 
BRANCH  23  28
ATOM     28  C   LIG    1        4.718  -0.011   0.350  0.00  0.00    +0.337 C 
ATOM     29  O   LIG    1        3.913   0.877   0.563  0.00  0.00    -0.245 OA
BRANCH  28  30
ATOM     30  O   LIG    1        5.192  -0.777   1.347  0.00  0.00    -0.477 OA
ATOM     31  H   LIG    1        4.715  -0.444   2.136  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  23  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   4  20
TORSDOF 10