REMARK  Name = BDB044579
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.390  -0.218   0.513  0.00  0.00    +0.113 A 
ATOM      2  C   LIG    1        2.359  -0.430  -0.510  0.00  0.00    +0.015 A 
ATOM      3  C   LIG    1        3.527   0.366  -0.469  0.00  0.00    +0.045 A 
ATOM      4  C   LIG    1        4.477   0.173  -1.479  0.00  0.00    +0.220 A 
ATOM      5  N   LIG    1        4.400  -0.709  -2.487  0.00  0.00    -0.221 NA
ATOM      6  C   LIG    1        3.296  -1.475  -2.499  0.00  0.00    +0.115 A 
ATOM      7  C   LIG    1        3.715   1.307   0.566  0.00  0.00    +0.014 A 
ATOM      8  C   LIG    1        2.771   1.468   1.574  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1        2.279  -1.381  -1.558  0.00  0.00    +0.030 A 
ATOM     10  C   LIG    1        1.611   0.705   1.551  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1  12
ATOM     11  O   LIG    1        0.016  -2.216   1.439  0.00  0.00    -0.153 OA
ATOM     12  S   LIG    1       -0.165  -1.101   0.536  0.00  0.00    +0.061 S 
ATOM     13  O   LIG    1       -0.613  -1.298  -0.826  0.00  0.00    -0.153 OA
BRANCH  12  14
ATOM     14  N   LIG    1       -1.251   0.003   1.247  0.00  0.00    -0.175 NA
ATOM     15  C   LIG    1       -2.305  -0.564   2.128  0.00  0.00    +0.124 C 
ATOM     16  C   LIG    1       -3.385  -1.322   1.343  0.00  0.00    +0.098 C 
ATOM     17  N   LIG    1       -4.488  -0.523   0.798  0.00  0.00    -0.315 NA
ATOM     18  H   LIG    1       -4.926  -1.057   0.046  0.00  0.00    +0.122 HD
ATOM     19  C   LIG    1       -4.164   0.817   0.324  0.00  0.00    +0.082 C 
ATOM     20  C   LIG    1       -2.855   0.973  -0.445  0.00  0.00    +0.032 C 
ATOM     21  C   LIG    1       -1.647   1.191   0.462  0.00  0.00    +0.111 C 
ENDBRANCH  12  14
ENDBRANCH   1  12
BRANCH   4  22
ATOM     22  O   LIG    1        5.625   0.902  -1.522  0.00  0.00    -0.492 OA
ATOM     23  H   LIG    1        6.030   0.512  -2.317  0.00  0.00    +0.294 HD
ENDBRANCH   4  22
TORSDOF 3