REMARK  Name = BDB050828
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.372   0.635   2.717  0.00  0.00    +0.092 C 
ATOM      2  C   LIG    1       -0.004   2.039   2.208  0.00  0.00    +0.152 C 
ATOM      3  C   LIG    1        1.300   2.655   1.805  0.00  0.00    +0.008 C 
ATOM      4  C   LIG    1        2.381   1.951   2.146  0.00  0.00    +0.045 C 
ATOM      5  C   LIG    1        1.874   0.734   2.794  0.00  0.00    +0.162 C 
ATOM      6  O   LIG    1        2.614  -0.083   3.322  0.00  0.00    -0.292 OA
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -0.097  -0.590   1.919  0.00  0.00    +0.014 C 
BRANCH   7   8
ATOM      8  C   LIG    1        0.369  -0.718   0.461  0.00  0.00    +0.001 C 
BRANCH   8   9
ATOM      9  C   LIG    1        1.709  -1.444   0.299  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   LIG    1        2.058  -1.631  -1.181  0.00  0.00    -0.000 C 
BRANCH  10  11
ATOM     11  C   LIG    1        3.414  -2.313  -1.393  0.00  0.00    -0.000 C 
BRANCH  11  13
ATOM     12  C   LIG    1        4.893  -0.418  -0.492  0.00  0.00    +0.004 C 
ATOM     13  C   LIG    1        4.579  -1.352  -1.649  0.00  0.00    -0.003 C 
ENDBRANCH  11  13
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   2  14
ATOM     14  O   LIG    1       -0.866   2.057   1.081  0.00  0.00    -0.372 OA
BRANCH  14  15
ATOM     15  C   LIG    1       -2.241   2.165   1.443  0.00  0.00    +0.160 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -3.105   2.120   0.185  0.00  0.00    +0.028 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -2.953   0.800  -0.576  0.00  0.00    +0.003 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -3.887   0.742  -1.788  0.00  0.00    +0.011 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -3.701  -0.536  -2.600  0.00  0.00    +0.120 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.173  -1.756  -1.861  0.00  0.00    +0.305 C 
ATOM     21  O   LIG    1       -3.467  -2.615  -1.360  0.00  0.00    -0.251 OA
BRANCH  20  22
ATOM     22  O   LIG    1       -5.514  -1.833  -1.780  0.00  0.00    -0.481 OA
ATOM     23  H   LIG    1       -5.673  -2.666  -1.287  0.00  0.00    +0.295 HD
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH   2  14
TORSDOF 14