REMARK  Name = BDB039728
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.065   1.592   0.519  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        1.628   0.883  -0.062  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        1.287   2.240   1.482  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        1.704   3.122   2.217  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.068   1.736   1.504  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -0.430   0.740   0.629  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -1.743   0.459   0.863  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -2.234   1.258   1.881  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -3.571   1.095   2.258  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -4.348   0.132   1.581  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1       -3.852  -0.672   0.532  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1       -2.497  -0.500   0.182  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -1.153   2.080   2.289  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1       -4.657  -1.631  -0.103  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1       -6.109  -1.565   0.063  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1       -4.194  -2.234  -1.352  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1        3.653   1.960   0.240  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1        4.442   1.626   1.404  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        3.704   3.271  -0.369  0.00  0.00    -0.150 OA
BRANCH  17  22
ATOM     20  C   LIG    1        4.109  -1.186   0.635  0.00  0.00    +0.046 C 
ATOM     21  C   LIG    1        4.205  -0.608  -0.749  0.00  0.00    -0.024 A 
ATOM     22  C   LIG    1        4.044   0.763  -1.038  0.00  0.00    +0.111 A 
ATOM     23  C   LIG    1        4.185   1.238  -2.351  0.00  0.00    +0.029 A 
ATOM     24  C   LIG    1        4.484   0.356  -3.388  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        4.649  -0.999  -3.117  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        4.516  -1.475  -1.811  0.00  0.00    +0.005 A 
ENDBRANCH  17  22
ENDBRANCH   1  17
TORSDOF 4