REMARK  Name = BDB043994
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.034   0.371   2.533  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1        0.725  -0.165   1.321  0.00  0.00    -0.007 A 
ATOM      3  C   LIG    1        2.042   0.207   0.907  0.00  0.00    +0.061 A 
ATOM      4  N   LIG    1        2.872   1.130   1.518  0.00  0.00    -0.321 N 
ATOM      5  H   LIG    1        2.568   1.623   2.346  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1        4.136   1.425   1.046  0.00  0.00    +0.257 A 
ATOM      7  C   LIG    1        4.619   0.705  -0.175  0.00  0.00    +0.048 A 
ATOM      8  C   LIG    1        3.790  -0.241  -0.811  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1        4.267  -0.902  -1.950  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        5.545  -0.622  -2.444  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        6.358   0.317  -1.809  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        5.898   0.982  -0.674  0.00  0.00    +0.014 A 
ATOM     13  O   LIG    1        4.841   2.255   1.613  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1        2.472  -0.462  -0.218  0.00  0.00    +0.044 A 
ATOM     15  S   LIG    1        1.302  -1.548  -0.788  0.00  0.00    -0.081 S 
ATOM     16  C   LIG    1        0.195  -1.102   0.441  0.00  0.00    +0.080 A 
ENDROOT
BRANCH  16  17
ATOM     17  C   LIG    1       -1.107  -1.746   0.453  0.00  0.00    +0.254 C 
ATOM     18  N   LIG    1       -2.219  -0.935   0.229  0.00  0.00    -0.295 N 
ATOM     19  C   LIG    1       -2.161   0.442  -0.279  0.00  0.00    +0.123 C 
ATOM     20  C   LIG    1       -3.411   0.801  -1.104  0.00  0.00    +0.103 C 
ATOM     21  N   LIG    1       -4.666   0.667  -0.338  0.00  0.00    -0.302 NA
ATOM     22  C   LIG    1       -5.816   0.619  -1.236  0.00  0.00    +0.105 C 
ATOM     23  C   LIG    1       -4.643  -0.481   0.592  0.00  0.00    +0.103 C 
ATOM     24  C   LIG    1       -3.551  -1.531   0.318  0.00  0.00    +0.123 C 
ATOM     25  O   LIG    1       -1.233  -2.952   0.665  0.00  0.00    -0.269 OA
ENDBRANCH  16  17
TORSDOF 1