REMARK  Name = BDB002021
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.859   0.827   1.128  0.00  0.00    +0.102 A 
ATOM      2  C   LIG    1       -2.706   0.164   0.705  0.00  0.00    -0.017 A 
ATOM      3  C   LIG    1       -2.613  -0.677  -0.534  0.00  0.00    +0.046 C 
ATOM      4  C   LIG    1       -1.594   0.381   1.625  0.00  0.00    +0.051 A 
ATOM      5  C   LIG    1       -2.010   1.094   2.737  0.00  0.00    +0.114 A 
ATOM      6  N   LIG    1       -1.269   1.432   3.805  0.00  0.00    -0.228 NA
ATOM      7  C   LIG    1       -0.016   0.995   3.712  0.00  0.00    +0.224 A 
ATOM      8  N   LIG    1        0.534   0.312   2.699  0.00  0.00    -0.220 NA
ATOM      9  C   LIG    1       -0.228  -0.002   1.623  0.00  0.00    +0.133 A 
ATOM     10  S   LIG    1       -3.635   1.563   2.660  0.00  0.00    -0.062 S 
ENDROOT
BRANCH   9  11
ATOM     11  N   LIG    1        0.374  -0.658   0.531  0.00  0.00    -0.312 N 
ATOM     12  C   LIG    1        0.837   0.359  -0.450  0.00  0.00    +0.125 C 
ATOM     13  C   LIG    1        1.989  -0.170  -1.321  0.00  0.00    +0.130 C 
ATOM     14  N   LIG    1        3.135  -0.577  -0.510  0.00  0.00    -0.264 N 
ATOM     15  C   LIG    1        4.414  -0.399  -0.987  0.00  0.00    +0.403 C 
ATOM     16  O   LIG    1        4.670   0.032  -2.106  0.00  0.00    -0.226 OA
ATOM     17  C   LIG    1        2.842  -1.084   0.835  0.00  0.00    +0.130 C 
ATOM     18  C   LIG    1        1.411  -1.634   0.949  0.00  0.00    +0.125 C 
BRANCH  15  19
ATOM     19  O   LIG    1        5.358  -0.746  -0.070  0.00  0.00    -0.451 OA
BRANCH  19  20
ATOM     20  C   LIG    1        6.723  -0.581  -0.479  0.00  0.00    +0.230 C 
ATOM     21  C   LIG    1        7.183   0.839  -0.210  0.00  0.00    +0.048 C 
ENDBRANCH  19  20
ENDBRANCH  15  19
ENDBRANCH   9  11
BRANCH   1  22
ATOM     22  C   LIG    1       -5.170   0.974   0.509  0.00  0.00    +0.346 C 
ATOM     23  O   LIG    1       -6.204   1.306   1.077  0.00  0.00    -0.244 OA
BRANCH  22  24
ATOM     24  O   LIG    1       -5.091   0.712  -0.829  0.00  0.00    -0.461 OA
BRANCH  24  26
ATOM     25  C   LIG    1       -7.099  -0.457  -1.509  0.00  0.00    +0.048 C 
ATOM     26  C   LIG    1       -6.314   0.840  -1.569  0.00  0.00    +0.229 C 
ENDBRANCH  24  26
ENDBRANCH  22  24
ENDBRANCH   1  22
TORSDOF 6