REMARK  Name = BDB000831
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.948  -1.309  -0.649  0.00  0.00    +0.124 A 
ATOM      2  N   LIG    1        1.787   0.011  -0.426  0.00  0.00    -0.240 NA
ATOM      3  C   LIG    1        0.567   0.556  -0.649  0.00  0.00    +0.117 A 
ATOM      4  C   LIG    1       -0.538  -0.154  -1.099  0.00  0.00    -0.015 A 
ATOM      5  C   LIG    1       -0.362  -1.517  -1.325  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1        0.885  -2.097  -1.095  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1        3.187  -1.949  -0.423  0.00  0.00    -0.279 N 
ATOM      8  H   LIG    1        3.436  -2.509  -1.230  0.00  0.00    +0.155 HD
BRANCH   7  11
ATOM      9  C   LIG    1        5.912  -0.202   1.516  0.00  0.00    +0.110 A 
ATOM     10  S   LIG    1        4.214  -0.357   1.554  0.00  0.00    -0.042 S 
ATOM     11  C   LIG    1        4.268  -1.370   0.152  0.00  0.00    +0.165 A 
ATOM     12  N   LIG    1        5.487  -1.631  -0.277  0.00  0.00    -0.232 NA
ATOM     13  C   LIG    1        6.421  -0.951   0.481  0.00  0.00    +0.139 A 
BRANCH   9  15
ATOM     14  N   LIG    1        7.316   1.199   3.169  0.00  0.00    -0.190 NA
ATOM     15  C   LIG    1        6.675   0.574   2.430  0.00  0.00    +0.108 C 
ENDBRANCH   9  15
ENDBRANCH   7  11
ENDBRANCH   1   7
BRANCH   4  16
ATOM     16  C   LIG    1       -1.859   0.531  -1.339  0.00  0.00    +0.121 C 
BRANCH  16  17
ATOM     17  N   LIG    1       -2.408   1.174  -0.136  0.00  0.00    -0.294 NA
ATOM     18  C   LIG    1       -2.738   0.182   0.915  0.00  0.00    +0.113 C 
ATOM     19  C   LIG    1       -3.818   0.701   1.876  0.00  0.00    +0.175 C 
ATOM     20  O   LIG    1       -5.072   0.929   1.218  0.00  0.00    -0.377 OA
ATOM     21  C   LIG    1       -4.927   1.315  -0.154  0.00  0.00    +0.175 C 
ATOM     22  C   LIG    1       -3.588   2.008  -0.451  0.00  0.00    +0.113 C 
ENDBRANCH  16  17
ENDBRANCH   4  16
TORSDOF 5