REMARK  Name = BDB052589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.364  -0.309   1.415  0.00  0.00    +0.191 A 
ATOM      2  N   LIG    1        0.069  -0.298   1.081  0.00  0.00    -0.215 NA
ATOM      3  C   LIG    1       -0.237  -0.037  -0.207  0.00  0.00    +0.117 A 
ATOM      4  C   LIG    1        0.738   0.199  -1.161  0.00  0.00    +0.130 A 
ATOM      5  C   LIG    1        2.058   0.144  -0.732  0.00  0.00    +0.139 A 
ATOM      6  N   LIG    1        2.367  -0.095   0.559  0.00  0.00    -0.206 NA
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        3.537  -0.537   3.089  0.00  0.00    +0.093 C 
ATOM      8  S   LIG    1        1.731  -0.639   3.120  0.00  0.00    -0.089 S 
ENDBRANCH   1   8
BRANCH   4   9
ATOM      9  C   LIG    1        0.406   0.528  -2.551  0.00  0.00    +0.343 C 
ATOM     10  O   LIG    1       -0.373   1.375  -2.939  0.00  0.00    -0.245 OA
BRANCH   9  11
ATOM     11  O   LIG    1        1.085  -0.254  -3.416  0.00  0.00    -0.477 OA
ATOM     12  H   LIG    1        0.740   0.025  -4.293  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   4   9
BRANCH   5  13
ATOM     13  N   LIG    1        3.122   0.420  -1.634  0.00  0.00    -0.325 N 
ATOM     14  H   LIG    1        2.925  -0.051  -2.521  0.00  0.00    +0.148 HD
BRANCH  13  15
ATOM     15  C   LIG    1        4.502   0.289  -1.153  0.00  0.00    +0.072 C 
ATOM     16  C   LIG    1        5.228  -1.024  -1.216  0.00  0.00    +0.024 C 
ATOM     17  C   LIG    1        5.631   0.100  -2.127  0.00  0.00    +0.024 C 
ENDBRANCH  13  15
ENDBRANCH   5  13
BRANCH   3  18
ATOM     18  S   LIG    1       -1.980  -0.132  -0.611  0.00  0.00    -0.100 S 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.721   0.109   1.038  0.00  0.00    +0.111 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.226   0.190   0.952  0.00  0.00    -0.037 A 
ATOM     21  C   LIG    1       -5.012  -0.962   1.101  0.00  0.00    +0.004 A 
ATOM     22  C   LIG    1       -6.403  -0.887   1.011  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -7.022   0.338   0.767  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -6.252   1.488   0.609  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -4.861   1.415   0.698  0.00  0.00    +0.004 A 
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   3  18
TORSDOF 8