REMARK  Name = BDB044743
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.513  -1.014   1.121  0.00  0.00    -0.283 OA
ATOM      2  C   LIG    1        1.148  -0.390   0.301  0.00  0.00    +0.231 C 
ATOM      3  C   LIG    1        2.600  -0.292   0.224  0.00  0.00    +0.068 A 
ATOM      4  C   LIG    1        2.905   0.529  -0.855  0.00  0.00    +0.140 A 
ATOM      5  C   LIG    1        4.213   0.815  -1.185  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        5.219   0.248  -0.395  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        4.902  -0.584   0.699  0.00  0.00    +0.001 A 
ATOM      8  O   LIG    1        1.794   0.995  -1.514  0.00  0.00    -0.451 OA
ATOM      9  C   LIG    1        3.572  -0.863   1.021  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1        0.690   0.453  -0.845  0.00  0.00    +0.176 C 
ATOM     11  C   LIG    1       -0.564   0.719  -1.234  0.00  0.00    +0.058 C 
ENDROOT
BRANCH  11  12
ATOM     12  C   LIG    1       -1.798   0.216  -0.626  0.00  0.00    -0.018 A 
ATOM     13  C   LIG    1       -2.725   1.131  -0.106  0.00  0.00    +0.057 A 
ATOM     14  C   LIG    1       -3.919   0.663   0.433  0.00  0.00    +0.159 A 
ATOM     15  C   LIG    1       -4.200  -0.701   0.449  0.00  0.00    +0.158 A 
ATOM     16  C   LIG    1       -3.296  -1.617  -0.066  0.00  0.00    +0.050 A 
ATOM     17  C   LIG    1       -2.094  -1.156  -0.608  0.00  0.00    +0.012 A 
BRANCH  14  18
ATOM     18  O   LIG    1       -4.856   1.510   0.961  0.00  0.00    -0.503 OA
ATOM     19  H   LIG    1       -4.499   2.413   0.926  0.00  0.00    +0.292 HD
ENDBRANCH  14  18
BRANCH  15  20
ATOM     20  O   LIG    1       -5.378  -1.148   0.976  0.00  0.00    -0.503 OA
ATOM     21  H   LIG    1       -5.831  -0.338   1.282  0.00  0.00    +0.292 HD
ENDBRANCH  15  20
ENDBRANCH  11  12
TORSDOF 3