REMARK  Name = BDB048874
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.805  -0.895  -0.483  0.00  0.00    +0.032 A 
ATOM      2  C   LIG    1        0.212  -0.105  -1.037  0.00  0.00    +0.051 A 
ATOM      3  C   LIG    1        1.515  -0.112  -0.514  0.00  0.00    +0.106 A 
ATOM      4  S   LIG    1        2.708   0.906  -1.279  0.00  0.00    +0.026 S 
ATOM      5  C   LIG    1        4.187   0.837  -0.348  0.00  0.00    +0.104 A 
ATOM      6  C   LIG    1        4.300  -0.032   0.728  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1        3.210  -0.933   1.170  0.00  0.00    +0.197 C 
ATOM      8  O   LIG    1        3.437  -1.734   2.074  0.00  0.00    -0.287 OA
ATOM      9  C   LIG    1        5.512  -0.058   1.437  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        6.574   0.774   1.071  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        6.440   1.643  -0.010  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1        5.245   1.677  -0.724  0.00  0.00    +0.028 A 
ATOM     13  O   LIG    1        2.221   2.268  -1.170  0.00  0.00    -0.164 OA
ATOM     14  O   LIG    1        3.006   0.306  -2.564  0.00  0.00    -0.164 OA
ATOM     15  C   LIG    1        1.855  -0.897   0.572  0.00  0.00    +0.048 A 
ATOM     16  C   LIG    1        0.856  -1.698   1.133  0.00  0.00    +0.015 A 
ATOM     17  C   LIG    1       -0.446  -1.694   0.611  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   1  21
ATOM     18  C   LIG    1       -4.517  -0.060   0.149  0.00  0.00    +0.078 C 
ATOM     19  C   LIG    1       -4.143   0.492  -1.235  0.00  0.00    +0.031 C 
ATOM     20  C   LIG    1       -2.632   0.408  -1.476  0.00  0.00    +0.106 C 
ATOM     21  N   LIG    1       -2.088  -0.876  -1.014  0.00  0.00    -0.330 N 
ATOM     22  C   LIG    1       -3.048  -1.947  -0.760  0.00  0.00    +0.106 C 
ATOM     23  C   LIG    1       -4.067  -1.527   0.298  0.00  0.00    +0.031 C 
BRANCH  18  27
ATOM     24  N   LIG    1       -4.380   2.127   1.230  0.00  0.00    -0.329 N 
ATOM     25  H   LIG    1       -5.213   2.402   0.729  0.00  0.00    +0.145 HD
ATOM     26  H   LIG    1       -4.104   2.696   2.021  0.00  0.00    +0.145 HD
ATOM     27  C   LIG    1       -3.961   0.826   1.264  0.00  0.00    +0.214 C 
ATOM     28  O   LIG    1       -3.220   0.451   2.164  0.00  0.00    -0.276 OA
ENDBRANCH  18  27
ENDBRANCH   1  21
TORSDOF 2