REMARK  Name = BDB046809
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.869   3.324  -0.096  0.00  0.00    +0.072 S 
ATOM      2  O   LIG    1       -1.655   3.216  -1.306  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -0.367   4.605   0.355  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1        0.512   2.216  -0.199  0.00  0.00    +0.109 A 
ATOM      5  C   LIG    1        0.560   1.257  -1.212  0.00  0.00    +0.029 A 
ATOM      6  C   LIG    1        1.653   0.392  -1.288  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        2.705   0.480  -0.361  0.00  0.00    -0.044 A 
ATOM      8  C   LIG    1        2.646   1.465   0.638  0.00  0.00    +0.006 A 
ATOM      9  C   LIG    1        1.556   2.334   0.720  0.00  0.00    +0.029 A 
BRANCH   7  10
ATOM     10  C   LIG    1        3.887  -0.469  -0.472  0.00  0.00    +0.019 C 
ATOM     11  C   LIG    1        4.159  -1.237   0.830  0.00  0.00    +0.008 C 
ATOM     12  C   LIG    1        5.237  -2.307   0.638  0.00  0.00    +0.001 C 
ATOM     13  C   LIG    1        6.276  -1.947  -0.425  0.00  0.00    +0.000 C 
ATOM     14  C   LIG    1        6.455  -0.441  -0.559  0.00  0.00    +0.001 C 
ATOM     15  C   LIG    1        5.154   0.259  -0.965  0.00  0.00    +0.008 C 
ENDBRANCH   7  10
ENDBRANCH   1   4
BRANCH   1  16
ATOM     16  N   LIG    1       -1.753   2.690   1.201  0.00  0.00    -0.216 N 
ATOM     17  H   LIG    1       -2.137   3.442   1.773  0.00  0.00    +0.174 HD
BRANCH  16  23
ATOM     18  C   LIG    1       -4.939  -3.024   0.111  0.00  0.00    +0.154 C 
ATOM     19  N   LIG    1       -5.085  -1.599   0.068  0.00  0.00    -0.295 N 
ATOM     20  C   LIG    1       -4.097  -0.672   0.419  0.00  0.00    +0.070 A 
ATOM     21  C   LIG    1       -4.622   0.609   0.227  0.00  0.00    +0.071 A 
ATOM     22  C   LIG    1       -3.885   1.746   0.483  0.00  0.00    +0.052 A 
ATOM     23  C   LIG    1       -2.581   1.561   0.951  0.00  0.00    +0.050 A 
ATOM     24  C   LIG    1       -2.045   0.270   1.138  0.00  0.00    +0.026 A 
ATOM     25  N   LIG    1       -5.933   0.469  -0.246  0.00  0.00    -0.295 N 
ATOM     26  C   LIG    1       -6.809   1.550  -0.595  0.00  0.00    +0.154 C 
ATOM     27  C   LIG    1       -2.810  -0.871   0.873  0.00  0.00    +0.030 A 
ATOM     28  C   LIG    1       -6.240  -0.905  -0.356  0.00  0.00    +0.330 A 
ATOM     29  O   LIG    1       -7.290  -1.394  -0.741  0.00  0.00    -0.246 OA
ENDBRANCH  16  23
ENDBRANCH   1  16
TORSDOF 4