REMARK  Name = BDB001031
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        6.698  -2.550  -2.160  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        6.106  -1.718  -1.482  0.00  0.00    +0.257 A 
ATOM      3  C   LIG    1        6.700  -0.377  -1.181  0.00  0.00    +0.047 A 
ATOM      4  C   LIG    1        5.978   0.547  -0.398  0.00  0.00    -0.007 A 
ATOM      5  C   LIG    1        6.545   1.795  -0.124  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1        7.811   2.116  -0.624  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        8.519   1.196  -1.399  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        4.662   0.153   0.094  0.00  0.00    -0.011 A 
ATOM      9  C   LIG    1        3.712   0.957   0.938  0.00  0.00    +0.073 C 
ATOM     10  C   LIG    1        2.570  -0.016   1.077  0.00  0.00    -0.032 A 
ATOM     11  C   LIG    1        2.868  -1.212   0.394  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1        1.974  -2.270   0.382  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        0.762  -2.120   1.063  0.00  0.00    +0.029 A 
ATOM     14  C   LIG    1        0.468  -0.916   1.734  0.00  0.00    +0.106 A 
ATOM     15  C   LIG    1        1.374   0.149   1.756  0.00  0.00    +0.033 A 
ATOM     16  C   LIG    1        4.181  -1.062  -0.205  0.00  0.00    +0.054 A 
ATOM     17  C   LIG    1        7.966  -0.053  -1.679  0.00  0.00    +0.014 A 
ATOM     18  N   LIG    1        4.855  -1.969  -0.956  0.00  0.00    -0.321 N 
ATOM     19  H   LIG    1        4.456  -2.876  -1.157  0.00  0.00    +0.169 HD
ENDROOT
BRANCH  14  20
ATOM     20  S   LIG    1       -1.080  -0.772   2.595  0.00  0.00    +0.058 S 
ATOM     21  O   LIG    1       -1.336  -2.039   3.243  0.00  0.00    -0.153 OA
ATOM     22  O   LIG    1       -1.101   0.477   3.322  0.00  0.00    -0.153 OA
BRANCH  20  23
ATOM     23  N   LIG    1       -2.170  -0.663   1.319  0.00  0.00    -0.190 NA
ATOM     24  H   LIG    1       -2.990  -1.247   1.483  0.00  0.00    +0.148 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -2.412   0.656   0.721  0.00  0.00    +0.107 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -2.879   0.504  -0.727  0.00  0.00    +0.032 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -4.211  -0.241  -0.901  0.00  0.00    +0.086 C 
BRANCH  27  28
ATOM     28  N   LIG    1       -5.311   0.320  -0.107  0.00  0.00    -0.298 NA
ATOM     29  C   LIG    1       -6.421  -0.653   0.007  0.00  0.00    +0.112 C 
ATOM     30  C   LIG    1       -7.742   0.031   0.386  0.00  0.00    +0.175 C 
ATOM     31  O   LIG    1       -8.200   0.943  -0.622  0.00  0.00    -0.377 OA
ATOM     32  C   LIG    1       -7.133   1.505  -1.397  0.00  0.00    +0.175 C 
ATOM     33  C   LIG    1       -5.811   1.615  -0.620  0.00  0.00    +0.112 C 
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  23  25
ENDBRANCH  20  23
ENDBRANCH  14  20
TORSDOF 6