REMARK  Name = BDB032914
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.889   0.066  -0.281  0.00  0.00    -0.261 N 
ATOM      2  H   LIG    1        0.588   0.191  -1.238  0.00  0.00    +0.157 HD
ATOM      3  C   LIG    1        0.022   0.207   0.776  0.00  0.00    +0.250 C 
ATOM      4  O   LIG    1        0.274   0.124   1.970  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.371   0.561   0.395  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1       -2.147  -0.201  -0.497  0.00  0.00    +0.067 A 
ATOM      7  C   LIG    1       -3.453   0.236  -0.792  0.00  0.00    +0.013 A 
ATOM      8  C   LIG    1       -3.977   1.385  -0.196  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -3.210   2.114   0.708  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -1.913   1.702   1.007  0.00  0.00    +0.013 A 
BRANCH   6  11
ATOM     11  C   LIG    1       -1.619  -1.456  -1.133  0.00  0.00    +0.418 C 
ATOM     12  F   LIG    1       -1.058  -2.321  -0.250  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -0.652  -1.175  -2.056  0.00  0.00    -0.166 F 
ATOM     14  F   LIG    1       -2.565  -2.169  -1.804  0.00  0.00    -0.166 F 
ENDBRANCH   6  11
ENDBRANCH   3   5
BRANCH   1  17
ATOM     15  C   LIG    1        4.481  -0.760  -0.655  0.00  0.00    +0.166 A 
ATOM     16  S   LIG    1        3.089  -0.382  -1.562  0.00  0.00    -0.030 S 
ATOM     17  C   LIG    1        2.208  -0.252  -0.103  0.00  0.00    +0.167 A 
ATOM     18  N   LIG    1        2.872  -0.465   1.004  0.00  0.00    -0.231 NA
ATOM     19  C   LIG    1        4.188  -0.761   0.690  0.00  0.00    +0.152 A 
BRANCH  15  21
ATOM     20  O   LIG    1        6.696  -1.283  -0.475  0.00  0.00    -0.143 OA
ATOM     21  N   LIG    1        5.785  -1.035  -1.273  0.00  0.00    -0.022 NA
ENDBRANCH  15  21
ENDBRANCH   1  17
TORSDOF 4