REMARK  Name = BDB039913
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.049   0.954  -1.209  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.187   1.467  -1.370  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.998  -0.324  -0.652  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.984  -0.988  -0.373  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.361  -0.756  -0.412  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.403   0.085  -0.718  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.555  -0.565  -0.396  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.273  -1.820   0.123  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1        3.343  -2.636   0.519  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1        4.653  -2.147   0.369  0.00  0.00    +0.040 A 
ATOM     11  C   LIG    1        4.924  -0.865  -0.169  0.00  0.00    +0.047 A 
ATOM     12 BR   LIG    1        6.064  -3.315   0.901  0.00  0.00    -0.048 Br
ATOM     13  C   LIG    1        3.841  -0.052  -0.558  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1        0.859  -1.936   0.109  0.00  0.00    +0.063 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.258  -0.405  -0.285  0.00  0.00    -0.335 N 
ATOM     16  C   LIG    1        6.594   0.218  -1.566  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        6.663   0.371   0.890  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.418   1.736  -1.704  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -3.104   0.902  -2.663  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -1.960   3.056  -2.100  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.471   1.190   0.115  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -3.336   1.951  -0.196  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -2.883   2.954   0.681  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -3.547   3.191   1.880  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -4.665   2.433   2.204  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -5.125   1.442   1.328  0.00  0.00    +0.047 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -4.871   0.250  -0.784  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -5.489  -1.812   0.341  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -5.952  -0.631  -0.495  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  21  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6