REMARK  Name = BDB047856
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.851   1.105   1.085  0.00  0.00    -0.035 A 
ATOM      2  C   LIG    1       -2.950   1.323   0.012  0.00  0.00    +0.003 A 
ATOM      3  C   LIG    1       -2.988   1.023  -1.380  0.00  0.00    +0.028 A 
ATOM      4  C   LIG    1       -1.811   1.458  -1.942  0.00  0.00    +0.087 A 
ATOM      5  N   LIG    1       -1.056   2.022  -0.949  0.00  0.00    -0.347 N 
ATOM      6  C   LIG    1       -1.721   1.946   0.259  0.00  0.00    +0.049 A 
ATOM      7  C   LIG    1       -1.346   2.372   1.542  0.00  0.00    +0.026 A 
ATOM      8  C   LIG    1       -2.241   2.164   2.590  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -3.467   1.544   2.369  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1       -5.187   0.406   0.925  0.00  0.00    +0.079 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -5.167  -1.045   1.434  0.00  0.00    +0.230 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -4.739  -1.989   0.293  0.00  0.00    +0.334 C 
ATOM     13  O   LIG    1       -5.493  -2.738  -0.315  0.00  0.00    -0.248 OA
BRANCH  12  14
ATOM     14  O   LIG    1       -3.411  -1.964   0.025  0.00  0.00    -0.479 OA
ATOM     15  H   LIG    1       -2.899  -1.297   0.526  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
BRANCH  11  16
ATOM     16  O   LIG    1       -6.478  -1.308   1.950  0.00  0.00    -0.365 OA
BRANCH  16  18
ATOM     17  C   LIG    1       -7.980  -2.679   3.196  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1       -6.558  -2.523   2.694  0.00  0.00    +0.157 C 
ENDBRANCH  16  18
ENDBRANCH  11  16
ENDBRANCH  10  11
ENDBRANCH   1  10
BRANCH   5  19
ATOM     19  C   LIG    1        0.252   2.624  -1.164  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.388   1.642  -0.894  0.00  0.00    +0.028 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.746   2.312  -1.093  0.00  0.00    +0.061 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.869   1.362  -0.892  0.00  0.00    +0.083 A 
ATOM     23  C   LIG    1        4.550   1.027   0.258  0.00  0.00    +0.126 A 
ATOM     24  C   LIG    1        4.475   1.425   1.673  0.00  0.00    +0.088 C 
ATOM     25  O   LIG    1        5.497   0.099  -0.071  0.00  0.00    -0.440 OA
ATOM     26  C   LIG    1        5.340  -0.086  -1.421  0.00  0.00    +0.228 A 
ATOM     27  N   LIG    1        4.379   0.648  -1.952  0.00  0.00    -0.214 NA
BRANCH  26  28
ATOM     28  C   LIG    1        6.234  -1.044  -2.066  0.00  0.00    +0.037 A 
ATOM     29  C   LIG    1        7.221  -1.739  -1.351  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1        8.063  -2.650  -1.995  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        7.929  -2.878  -3.363  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        6.954  -2.197  -4.088  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1        6.113  -1.286  -3.443  0.00  0.00    +0.013 A 
ENDBRANCH  26  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   5  19
TORSDOF 11