REMARK  Name = BDB044841
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.516  -0.296   2.122  0.00  0.00    +0.072 S 
ATOM      2  O   LIG    1       -2.208  -1.557   1.957  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -1.395   0.322   3.426  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   7
ATOM      4  C   LIG    1        2.714  -0.801   0.456  0.00  0.00    +0.120 A 
ATOM      5  C   LIG    1        1.674  -1.605  -0.017  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        0.380  -1.452   0.491  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1        0.126  -0.481   1.464  0.00  0.00    +0.109 A 
ATOM      8  C   LIG    1        1.163   0.311   1.960  0.00  0.00    +0.032 A 
ATOM      9  C   LIG    1        2.451   0.151   1.447  0.00  0.00    +0.047 A 
BRANCH   4  11
ATOM     10  C   LIG    1        4.346  -1.820  -0.941  0.00  0.00    +0.277 C 
ATOM     11  O   LIG    1        4.016  -0.847   0.043  0.00  0.00    -0.495 OA
ENDBRANCH   4  11
ENDBRANCH   1   7
BRANCH   1  12
ATOM     12  N   LIG    1       -2.209   0.873   1.121  0.00  0.00    -0.216 N 
ATOM     13  H   LIG    1       -2.075   1.815   1.479  0.00  0.00    +0.174 HD
BRANCH  12  14
ATOM     14  C   LIG    1       -2.238   0.681  -0.291  0.00  0.00    +0.051 A 
ATOM     15  C   LIG    1       -1.543   1.557  -1.143  0.00  0.00    -0.028 A 
ATOM     16  C   LIG    1       -0.774   2.739  -0.622  0.00  0.00    +0.046 C 
ATOM     17  C   LIG    1       -1.577   1.321  -2.527  0.00  0.00    +0.005 A 
ATOM     18  C   LIG    1       -2.288   0.242  -3.052  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -2.982  -0.613  -2.201  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -2.959  -0.392  -0.825  0.00  0.00    +0.025 A 
ENDBRANCH  12  14
ENDBRANCH   1  12
TORSDOF 4