REMARK  Name = BDB002779
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        2.611  -1.663   0.342  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        1.610  -0.970   0.409  0.00  0.00    +0.276 C 
ATOM      3  C   LIG    1        1.507   0.435  -0.104  0.00  0.00    +0.080 C 
ATOM      4  C   LIG    1        2.425   1.226  -0.679  0.00  0.00    +0.035 C 
ATOM      5  S   LIG    1       -0.124   0.977   0.121  0.00  0.00    -0.051 S 
ATOM      6  C   LIG    1       -0.539  -0.550   0.867  0.00  0.00    +0.156 C 
ATOM      7  N   LIG    1        0.425  -1.405   0.965  0.00  0.00    -0.154 NA
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1        3.791   0.899  -0.902  0.00  0.00    +0.013 A 
ATOM      9  S   LIG    1        4.511   1.357  -2.404  0.00  0.00    -0.097 S 
ATOM     10  C   LIG    1        6.030   0.714  -1.965  0.00  0.00    +0.046 A 
ATOM     11  C   LIG    1        6.016   0.183  -0.698  0.00  0.00    +0.008 A 
ATOM     12  C   LIG    1        4.735   0.302  -0.084  0.00  0.00    +0.015 A 
ENDBRANCH   4   8
BRANCH   6  13
ATOM     13  N   LIG    1       -1.781  -0.776   1.386  0.00  0.00    -0.296 N 
ATOM     14  H   LIG    1       -1.827  -1.665   1.876  0.00  0.00    +0.154 HD
BRANCH  13  15
ATOM     15  C   LIG    1       -3.029  -0.475   0.799  0.00  0.00    +0.033 A 
ATOM     16  C   LIG    1       -3.211  -0.257  -0.571  0.00  0.00    +0.023 A 
ATOM     17  C   LIG    1       -4.479   0.023  -1.089  0.00  0.00    +0.002 A 
ATOM     18  C   LIG    1       -5.584   0.082  -0.244  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -5.423  -0.143   1.120  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -4.155  -0.423   1.635  0.00  0.00    +0.023 A 
ENDBRANCH  13  15
ENDBRANCH   6  13
TORSDOF 3