REMARK  Name = BDB032917
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.810  -1.886  -0.570  0.00  0.00    -0.261 N 
ATOM      2  H   LIG    1        1.229  -2.756  -0.874  0.00  0.00    +0.157 HD
ATOM      3  C   LIG    1       -0.537  -1.977  -0.342  0.00  0.00    +0.251 C 
ATOM      4  O   LIG    1       -1.089  -3.077  -0.377  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.388  -0.812  -0.069  0.00  0.00    +0.051 A 
ATOM      6  C   LIG    1       -1.782   0.078  -1.075  0.00  0.00    +0.030 A 
ATOM      7 BR   LIG    1       -1.228  -0.108  -2.880  0.00  0.00    -0.050 Br
ATOM      8  C   LIG    1       -2.622   1.148  -0.756  0.00  0.00    +0.016 A 
ATOM      9  C   LIG    1       -3.080   1.315   0.554  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -2.712   0.409   1.548  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -1.873  -0.662   1.238  0.00  0.00    +0.014 A 
ENDBRANCH   3   5
BRANCH   1  14
ATOM     12  C   LIG    1        2.977   1.125   0.022  0.00  0.00    +0.166 A 
ATOM     13  S   LIG    1        1.365   0.641   0.260  0.00  0.00    -0.030 S 
ATOM     14  C   LIG    1        1.721  -0.872  -0.438  0.00  0.00    +0.167 A 
ATOM     15  N   LIG    1        2.970  -1.050  -0.805  0.00  0.00    -0.231 NA
ATOM     16  C   LIG    1        3.695   0.103  -0.554  0.00  0.00    +0.152 A 
BRANCH  12  18
ATOM     17  O   LIG    1        4.678   2.639   0.163  0.00  0.00    -0.143 OA
ATOM     18  N   LIG    1        3.480   2.451   0.401  0.00  0.00    -0.022 NA
ENDBRANCH  12  18
ENDBRANCH   1  14
TORSDOF 3