REMARK  Name = BDB008944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.772  -2.977  -1.610  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1       -1.909  -2.107  -1.561  0.00  0.00    +0.268 A 
ATOM      3  C   LIG    1       -1.934  -1.037  -0.532  0.00  0.00    +0.023 A 
ATOM      4  C   LIG    1       -3.052  -1.101   0.472  0.00  0.00    +0.041 C 
ATOM      5  C   LIG    1       -2.827  -0.185   1.677  0.00  0.00    +0.005 C 
ATOM      6  C   LIG    1       -2.303   1.176   1.236  0.00  0.00    +0.005 C 
ATOM      7  C   LIG    1       -0.982   1.040   0.473  0.00  0.00    +0.037 C 
ATOM      8  C   LIG    1       -0.985  -0.084  -0.526  0.00  0.00    -0.016 A 
ATOM      9  C   LIG    1        0.081  -0.192  -1.571  0.00  0.00    +0.069 A 
ATOM     10  N   LIG    1        0.122  -1.129  -2.471  0.00  0.00    -0.175 NA
ATOM     11  N   LIG    1       -0.871  -2.057  -2.451  0.00  0.00    -0.243 N 
ATOM     12  H   LIG    1       -0.834  -2.782  -3.160  0.00  0.00    +0.192 HD
ENDROOT
BRANCH   9  13
ATOM     13  C   LIG    1        1.219   0.824  -1.602  0.00  0.00    +0.094 C 
BRANCH  13  14
ATOM     14  C   LIG    1        2.252   0.597  -0.530  0.00  0.00    -0.023 A 
ATOM     15  C   LIG    1        2.839  -0.651  -0.340  0.00  0.00    +0.116 A 
ATOM     16  N   LIG    1        3.777  -0.913   0.597  0.00  0.00    -0.248 NA
ATOM     17  C   LIG    1        4.169   0.117   1.376  0.00  0.00    +0.106 A 
ATOM     18 BR   LIG    1        5.485  -0.227   2.697  0.00  0.00    -0.029 Br
ATOM     19  C   LIG    1        3.661   1.402   1.256  0.00  0.00    +0.035 A 
ATOM     20  C   LIG    1        2.692   1.643   0.285  0.00  0.00    +0.008 A 
ENDBRANCH  13  14
ENDBRANCH   9  13
TORSDOF 2