REMARK  Name = BDB054655
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.986   0.215   0.108  0.00  0.00    +0.105 A 
ATOM      2  C   LIG    1        0.430   0.354   0.213  0.00  0.00    +0.083 A 
ATOM      3  C   LIG    1        0.630   1.720   0.328  0.00  0.00    +0.128 A 
ATOM      4  N   LIG    1       -0.605   2.323   0.302  0.00  0.00    -0.239 N 
ATOM      5  N   LIG    1       -1.590   1.412   0.163  0.00  0.00    -0.166 NA
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1       -3.419  -3.281  -0.385  0.00  0.00    +0.120 A 
ATOM      7  C   LIG    1       -3.815  -2.258   0.475  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1       -3.011  -1.122   0.632  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -1.798  -0.994  -0.060  0.00  0.00    +0.003 A 
ATOM     10  C   LIG    1       -1.414  -2.019  -0.930  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1       -2.218  -3.153  -1.086  0.00  0.00    +0.046 A 
BRANCH   6  13
ATOM     12  C   LIG    1       -5.321  -4.627   0.082  0.00  0.00    +0.277 C 
ATOM     13  O   LIG    1       -4.106  -4.438  -0.632  0.00  0.00    -0.495 OA
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   4  14
ATOM     14  C   LIG    1       -0.905   3.712   0.400  0.00  0.00    +0.065 A 
ATOM     15  C   LIG    1        0.107   4.670   0.558  0.00  0.00    +0.028 A 
ATOM     16  C   LIG    1       -0.220   6.026   0.650  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -1.551   6.434   0.584  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -2.562   5.489   0.427  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1       -2.243   4.133   0.335  0.00  0.00    +0.028 A 
ENDBRANCH   4  14
BRANCH   2  20
ATOM     20  C   LIG    1        1.456  -0.684   0.255  0.00  0.00    +0.252 C 
ATOM     21  N   LIG    1        2.678  -0.269  -0.250  0.00  0.00    -0.281 N 
ATOM     22  H   LIG    1        2.704   0.654  -0.659  0.00  0.00    +0.155 HD
ATOM     23  O   LIG    1        1.210  -1.802   0.688  0.00  0.00    -0.270 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.875  -1.009  -0.328  0.00  0.00    +0.034 A 
ATOM     25  C   LIG    1        4.969  -0.388  -0.949  0.00  0.00    +0.024 A 
ATOM     26  C   LIG    1        6.195  -1.049  -1.066  0.00  0.00    +0.017 A 
ATOM     27  C   LIG    1        6.335  -2.337  -0.560  0.00  0.00    +0.018 A 
ATOM     28 BR   LIG    1        7.990  -3.235  -0.715  0.00  0.00    -0.050 Br
ATOM     29  C   LIG    1        5.260  -2.966   0.062  0.00  0.00    +0.017 A 
ATOM     30  C   LIG    1        4.033  -2.302   0.178  0.00  0.00    +0.024 A 
ENDBRANCH  21  24
ENDBRANCH   2  20
TORSDOF 5