REMARK  Name = BDB044936
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.551  -1.565   2.686  0.00  0.00    -0.283 OA
ATOM      2  C   LIG    1        1.135  -0.927   1.721  0.00  0.00    +0.238 A 
ATOM      3  C   LIG    1        1.997  -0.015   0.967  0.00  0.00    +0.109 A 
ATOM      4  C   LIG    1        1.445   0.661  -0.119  0.00  0.00    +0.147 A 
ATOM      5  C   LIG    1        2.227   1.543  -0.868  0.00  0.00    +0.092 A 
ATOM      6  C   LIG    1        3.561   1.735  -0.515  0.00  0.00    +0.124 A 
ATOM      7  C   LIG    1        4.121   1.063   0.567  0.00  0.00    +0.091 A 
ATOM      8  O   LIG    1        0.139   0.506  -0.510  0.00  0.00    -0.451 OA
ATOM      9  C   LIG    1       -0.683  -0.348   0.216  0.00  0.00    +0.181 A 
ATOM     10  C   LIG    1        3.337   0.186   1.310  0.00  0.00    +0.135 A 
ATOM     11  C   LIG    1       -0.272  -1.061   1.281  0.00  0.00    +0.208 A 
ENDROOT
BRANCH   9  12
ATOM     12  C   LIG    1       -2.060  -0.411  -0.319  0.00  0.00    +0.021 A 
ATOM     13  C   LIG    1       -2.266  -0.556  -1.700  0.00  0.00    +0.011 A 
ATOM     14  C   LIG    1       -3.558  -0.593  -2.231  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -4.661  -0.477  -1.389  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1       -4.473  -0.324  -0.017  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -3.181  -0.287   0.514  0.00  0.00    +0.011 A 
ENDBRANCH   9  12
BRANCH   6  18
ATOM     18  O   LIG    1        4.363   2.587  -1.217  0.00  0.00    -0.507 OA
ATOM     19  H   LIG    1        3.850   2.994  -1.935  0.00  0.00    +0.292 HD
ENDBRANCH   6  18
BRANCH  10  20
ATOM     20  O   LIG    1        3.940  -0.447   2.363  0.00  0.00    -0.506 OA
ATOM     21  H   LIG    1        3.280  -1.034   2.795  0.00  0.00    +0.292 HD
ENDBRANCH  10  20
BRANCH  11  22
ATOM     22  O   LIG    1       -1.073  -1.934   1.993  0.00  0.00    -0.501 OA
ATOM     23  H   LIG    1       -0.491  -2.319   2.681  0.00  0.00    +0.292 HD
ENDBRANCH  11  22
TORSDOF 4