REMARK  Name = BDB006794
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.842   0.172   0.440  0.00  0.00    -0.311 N 
ATOM      2  H   LIG    1        1.822   1.014  -0.118  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        3.014  -0.558   0.444  0.00  0.00    +0.244 C 
ATOM      4  O   LIG    1        3.079  -1.743   0.750  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        4.241   0.167   0.012  0.00  0.00    +0.038 A 
ATOM      6  C   LIG    1        5.286  -0.574  -0.553  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1        6.447   0.075  -0.966  0.00  0.00    +0.019 A 
ATOM      8 BR   LIG    1        7.855  -0.922  -1.740  0.00  0.00    -0.050 Br
ATOM      9  C   LIG    1        6.582   1.455  -0.813  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1        5.549   2.193  -0.235  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1        4.380   1.552   0.181  0.00  0.00    +0.013 A 
ENDBRANCH   3   5
BRANCH   1  12
ATOM     12  C   LIG    1        0.566  -0.485   0.670  0.00  0.00    +0.106 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -0.488   0.515   1.131  0.00  0.00    +0.034 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -1.833  -0.144   1.459  0.00  0.00    +0.086 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -2.587  -2.215   0.485  0.00  0.00    +0.105 C 
ATOM     16  N   LIG    1       -2.429  -0.773   0.268  0.00  0.00    -0.300 NA
BRANCH  16  17
ATOM     17  C   LIG    1       -3.631  -0.091  -0.290  0.00  0.00    +0.013 C 
ATOM     18  C   LIG    1       -4.027  -0.734  -1.642  0.00  0.00    +0.027 C 
ATOM     19  C   LIG    1       -4.857  -0.151   0.645  0.00  0.00    +0.027 C 
ATOM     20  C   LIG    1       -3.316   1.392  -0.601  0.00  0.00    +0.027 C 
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   1  12
TORSDOF 6