REMARK  Name = BDB047956
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.312  -1.417   0.197  0.00  0.00    +0.106 C 
ATOM      2  C   LIG    1       -0.799  -1.443   0.099  0.00  0.00    +0.138 C 
ATOM      3  N   LIG    1       -0.059  -0.406   0.316  0.00  0.00    -0.082 NA
ATOM      4  C   LIG    1       -0.482  -2.830  -0.211  0.00  0.00    +0.031 A 
ATOM      5  C   LIG    1       -1.720  -3.469  -0.217  0.00  0.00    +0.074 A 
ATOM      6  C   LIG    1       -1.803  -4.827  -0.472  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1       -0.621  -5.532  -0.719  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1        0.622  -4.876  -0.709  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        0.702  -3.505  -0.451  0.00  0.00    +0.012 A 
ATOM     10  N   LIG    1       -2.812  -2.621   0.042  0.00  0.00    -0.244 NA
ENDROOT
BRANCH   1  18
ATOM     11  C   LIG    1       -6.364   0.906   1.787  0.00  0.00    +0.152 C 
ATOM     12  N   LIG    1       -5.054   0.734   1.195  0.00  0.00    -0.313 N 
ATOM     13  C   LIG    1       -4.223   1.741   0.728  0.00  0.00    +0.066 A 
ATOM     14  C   LIG    1       -3.064   1.099   0.244  0.00  0.00    +0.014 A 
ATOM     15  C   LIG    1       -2.056   1.894  -0.351  0.00  0.00    +0.011 A 
ATOM     16  C   LIG    1       -2.186   3.281  -0.418  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -3.317   3.898   0.089  0.00  0.00    +0.017 A 
ATOM     18  C   LIG    1       -3.209  -0.311   0.464  0.00  0.00    +0.071 A 
ATOM     19  C   LIG    1       -4.352   3.148   0.663  0.00  0.00    +0.042 A 
ATOM     20 BR   LIG    1       -5.850   4.124   1.296  0.00  0.00    -0.048 Br
ATOM     21  C   LIG    1       -4.474  -0.493   0.996  0.00  0.00    +0.203 A 
BRANCH  21  22
ATOM     22  O   LIG    1       -5.117  -1.616   1.312  0.00  0.00    -0.493 OA
ATOM     23  H   LIG    1       -4.554  -2.353   0.987  0.00  0.00    +0.294 HD
ENDBRANCH  21  22
ENDBRANCH   1  18
BRANCH   3  24
ATOM     24  O   LIG    1        1.305  -0.688   0.193  0.00  0.00    -0.392 OA
BRANCH  24  25
ATOM     25  C   LIG    1        2.046   0.495   0.517  0.00  0.00    +0.278 C 
BRANCH  25  26
ATOM     26  C   LIG    1        3.538   0.195   0.326  0.00  0.00    +0.128 C 
BRANCH  26  27
ATOM     27  N   LIG    1        4.418   1.319   0.698  0.00  0.00    -0.299 NA
ATOM     28  C   LIG    1        4.404   2.403  -0.297  0.00  0.00    +0.084 C 
ATOM     29  C   LIG    1        5.413   2.010  -1.367  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1        6.333   1.000  -0.696  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1        5.829   0.902   0.736  0.00  0.00    +0.084 C 
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   3  24
TORSDOF 6