REMARK  Name = BDB028804
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.456  -1.139  -0.399  0.00  0.00    +0.171 A 
ATOM      2  N   LIG    1        0.745  -0.759   0.107  0.00  0.00    -0.334 N 
ATOM      3  H   LIG    1        0.926  -0.804   1.100  0.00  0.00    +0.168 HD
ATOM      4  C   LIG    1        1.757  -0.396  -0.738  0.00  0.00    +0.054 A 
ATOM      5  C   LIG    1        1.551  -0.410  -2.061  0.00  0.00    +0.098 A 
ATOM      6  C   LIG    1        0.213  -0.834  -2.564  0.00  0.00    +0.274 A 
ATOM      7  O   LIG    1        0.027  -0.846  -3.776  0.00  0.00    -0.266 OA
ATOM      8  N   LIG    1       -0.755  -1.200  -1.652  0.00  0.00    -0.185 NA
ENDROOT
BRANCH   4   9
ATOM      9  C   LIG    1        3.038   0.023  -0.159  0.00  0.00    -0.001 A 
ATOM     10  C   LIG    1        3.095   1.146   0.679  0.00  0.00    +0.010 A 
ATOM     11  C   LIG    1        4.308   1.546   1.243  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        5.472   0.827   0.976  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1        5.425  -0.291   0.144  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1        4.213  -0.692  -0.422  0.00  0.00    +0.010 A 
ENDBRANCH   4   9
BRANCH   1  15
ATOM     15  S   LIG    1       -1.681  -1.587   0.759  0.00  0.00    -0.075 S 
BRANCH  15  22
ATOM     16  O   LIG    1       -5.818   0.314  -1.373  0.00  0.00    -0.275 OA
ATOM     17  C   LIG    1       -4.820   0.156  -0.675  0.00  0.00    +0.219 C 
ATOM     18  N   LIG    1       -3.616   0.710  -1.025  0.00  0.00    -0.255 N 
ATOM     19  H   LIG    1       -3.629   1.276  -1.863  0.00  0.00    +0.158 HD
ATOM     20  C   LIG    1       -2.522   0.882  -0.213  0.00  0.00    +0.233 C 
ATOM     21  O   LIG    1       -1.639   1.692  -0.495  0.00  0.00    -0.274 OA
ATOM     22  C   LIG    1       -2.462   0.039   1.051  0.00  0.00    +0.141 C 
ATOM     23  C   LIG    1       -3.869  -0.114   1.627  0.00  0.00    +0.033 C 
ATOM     24  C   LIG    1       -4.848  -0.660   0.595  0.00  0.00    +0.098 C 
ENDBRANCH  15  22
ENDBRANCH   1  15
TORSDOF 3