REMARK  Name = BDB047966
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.912  -0.402   0.522  0.00  0.00    +0.073 A 
ATOM      2  C   LIG    1       -2.071   0.265  -0.016  0.00  0.00    +0.014 A 
ATOM      3  C   LIG    1       -3.200  -0.293   0.601  0.00  0.00    +0.064 A 
ATOM      4  C   LIG    1       -4.508   0.121   0.316  0.00  0.00    +0.042 A 
ATOM      5  C   LIG    1       -4.696   1.132  -0.625  0.00  0.00    +0.017 A 
ATOM      6  C   LIG    1       -3.603   1.709  -1.260  0.00  0.00    +0.002 A 
ATOM      7 BR   LIG    1       -6.000  -0.660   1.173  0.00  0.00    -0.048 Br
ATOM      8  N   LIG    1       -2.750  -1.256   1.470  0.00  0.00    -0.324 N 
ATOM      9  H   LIG    1       -3.339  -1.830   2.056  0.00  0.00    +0.169 HD
ATOM     10  C   LIG    1       -2.299   1.286  -0.966  0.00  0.00    +0.011 A 
ATOM     11  C   LIG    1       -1.393  -1.334   1.431  0.00  0.00    +0.201 A 
ENDROOT
BRANCH   1  21
ATOM     12  O   LIG    1        0.772   1.617  -1.361  0.00  0.00    -0.285 OA
ATOM     13  C   LIG    1        1.228   0.750  -0.657  0.00  0.00    +0.214 C 
ATOM     14  C   LIG    1        2.632   0.417  -0.488  0.00  0.00    +0.049 A 
ATOM     15  C   LIG    1        2.644  -0.632   0.423  0.00  0.00    +0.076 A 
ATOM     16  C   LIG    1        3.850  -1.188   0.804  0.00  0.00    +0.028 A 
ATOM     17  C   LIG    1        5.028  -0.666   0.251  0.00  0.00    +0.002 A 
ATOM     18  C   LIG    1        4.987   0.398  -0.671  0.00  0.00    +0.001 A 
ATOM     19  N   LIG    1        1.367  -1.022   0.871  0.00  0.00    -0.243 NA
ATOM     20  C   LIG    1        3.769   0.958  -1.055  0.00  0.00    +0.014 A 
ATOM     21  C   LIG    1        0.504  -0.238   0.260  0.00  0.00    +0.124 C 
ENDBRANCH   1  21
BRANCH  11  22
ATOM     22  O   LIG    1       -0.771  -2.218   2.204  0.00  0.00    -0.493 OA
ATOM     23  H   LIG    1        0.189  -2.117   2.016  0.00  0.00    +0.294 HD
ENDBRANCH  11  22
TORSDOF 2