REMARK  Name = BDB045369
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.428   0.261   0.386  0.00  0.00    +0.143 A 
ATOM      2  C   LIG    1        1.386  -0.657   0.641  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1        1.504  -1.892  -0.064  0.00  0.00    +0.117 A 
ATOM      4  C   LIG    1        2.672  -2.151  -1.002  0.00  0.00    +0.115 A 
ATOM      5  N   LIG    1        2.620  -3.364  -1.577  0.00  0.00    -0.190 NA
ATOM      6  S   LIG    1        1.253  -4.109  -1.015  0.00  0.00    +0.117 S 
ATOM      7  C   LIG    1        3.672  -1.162  -1.196  0.00  0.00    +0.048 A 
ATOM      8 BR   LIG    1        5.146  -1.410  -2.345  0.00  0.00    -0.048 Br
ATOM      9  N   LIG    1        0.657  -2.937  -0.012  0.00  0.00    -0.190 NA
ATOM     10  C   LIG    1        3.524   0.038  -0.488  0.00  0.00    +0.051 A 
ENDROOT
BRANCH   1  12
ATOM     11  O   LIG    1        2.625   1.558   2.268  0.00  0.00    -0.126 OA
ATOM     12  N   LIG    1        2.406   1.550   1.051  0.00  0.00    +0.058 N 
ATOM     13  O   LIG    1        2.237   2.545   0.335  0.00  0.00    -0.126 OA
ENDBRANCH   1  12
BRANCH   2  14
ATOM     14  S   LIG    1       -0.023  -0.393   1.676  0.00  0.00    -0.063 S 
BRANCH  14  15
ATOM     15  C   LIG    1       -1.149   0.347   0.532  0.00  0.00    +0.132 A 
ATOM     16  C   LIG    1       -2.495   0.494   0.876  0.00  0.00    +0.140 A 
ATOM     17  C   LIG    1       -3.293   1.105  -0.078  0.00  0.00    +0.162 A 
ATOM     18  N   LIG    1       -4.544   1.141   0.465  0.00  0.00    -0.329 N 
ATOM     19  H   LIG    1       -5.363   1.528   0.020  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1       -4.471   0.567   1.704  0.00  0.00    +0.198 A 
ATOM     21  N   LIG    1       -2.928   1.569  -1.282  0.00  0.00    -0.216 NA
ATOM     22  C   LIG    1       -1.612   1.378  -1.495  0.00  0.00    +0.224 A 
ATOM     23  N   LIG    1       -3.250   0.165   1.986  0.00  0.00    -0.232 NA
ATOM     24  N   LIG    1       -0.710   0.799  -0.674  0.00  0.00    -0.227 NA
ENDBRANCH  14  15
ENDBRANCH   2  14
TORSDOF 3