REMARK  Name = BDB016315
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.296   2.008   0.653  0.00  0.00    +0.052 C 
ATOM      2  C   LIG    1       -2.789   1.603  -0.730  0.00  0.00    +0.179 C 
ATOM      3  O   LIG    1       -1.775   0.611  -0.692  0.00  0.00    -0.486 OA
ATOM      4  C   LIG    1       -2.034  -0.648  -0.229  0.00  0.00    +0.150 A 
ATOM      5  C   LIG    1       -3.280  -1.292  -0.171  0.00  0.00    +0.076 A 
ATOM      6  C   LIG    1       -3.347  -2.590   0.372  0.00  0.00    +0.027 A 
ATOM      7  C   LIG    1       -2.209  -3.258   0.816  0.00  0.00    +0.003 A 
ATOM      8  C   LIG    1       -0.974  -2.634   0.727  0.00  0.00    +0.012 A 
ATOM      9  N   LIG    1       -4.522  -0.795  -0.604  0.00  0.00    -0.282 N 
ATOM     10  H   LIG    1       -5.338  -1.367  -0.416  0.00  0.00    +0.155 HD
ATOM     11  C   LIG    1       -4.871   0.327  -1.277  0.00  0.00    +0.221 C 
ATOM     12  O   LIG    1       -6.065   0.517  -1.523  0.00  0.00    -0.275 OA
ATOM     13  C   LIG    1       -0.864  -1.332   0.209  0.00  0.00    +0.026 A 
ATOM     14  C   LIG    1       -3.832   1.277  -1.771  0.00  0.00    +0.140 C 
ENDROOT
BRANCH  13  15
ATOM     15  C   LIG    1        0.474  -0.710   0.158  0.00  0.00    -0.014 A 
ATOM     16  C   LIG    1        0.805   0.344   1.027  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        2.086   0.926   0.973  0.00  0.00    +0.022 A 
ATOM     18  C   LIG    1        2.745   1.947   1.685  0.00  0.00    +0.144 A 
ATOM     19  N   LIG    1        4.008   2.114   1.298  0.00  0.00    -0.157 NA
ATOM     20  N   LIG    1        4.141   1.262   0.238  0.00  0.00    -0.133 N 
ATOM     21  C   LIG    1        3.023   0.459   0.049  0.00  0.00    +0.094 A 
ATOM     22  C   LIG    1        2.718  -0.598  -0.824  0.00  0.00    +0.030 A 
ATOM     23  C   LIG    1        1.438  -1.166  -0.751  0.00  0.00    +0.011 A 
BRANCH  20  24
ATOM     24  S   LIG    1        5.670   0.936  -0.518  0.00  0.00    +0.067 S 
ATOM     25  O   LIG    1        5.374   0.418  -1.843  0.00  0.00    -0.152 OA
ATOM     26  O   LIG    1        6.460   2.143  -0.354  0.00  0.00    -0.152 OA
ATOM     27  C   LIG    1        6.416  -0.353   0.443  0.00  0.00    +0.223 C 
ENDBRANCH  20  24
ENDBRANCH  13  15
TORSDOF 2