REMARK  Name = BDB003594
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.497  -0.605  -0.034  0.00  0.00    -0.013 A 
ATOM      2  C   LIG    1        1.590   0.101  -0.844  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1        0.271   0.336  -0.423  0.00  0.00    +0.101 A 
ATOM      4  C   LIG    1       -0.159  -0.163   0.806  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1        0.736  -0.857   1.631  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1        2.048  -1.080   1.208  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        5.005  -0.340   0.210  0.00  0.00    +0.130 A 
ATOM      8  C   LIG    1        3.880  -0.849  -0.486  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1        4.094  -1.613  -1.652  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1        5.383  -1.872  -2.114  0.00  0.00    +0.039 A 
ATOM     11  C   LIG    1        6.468  -1.369  -1.413  0.00  0.00    +0.127 A 
ATOM     12  F   LIG    1        7.708  -1.619  -1.853  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        6.294  -0.609  -0.261  0.00  0.00    +0.084 A 
BRANCH   7  15
ATOM     14  C   LIG    1        5.836   1.012   2.000  0.00  0.00    +0.277 C 
ATOM     15  O   LIG    1        4.736   0.410   1.329  0.00  0.00    -0.494 OA
ENDBRANCH   7  15
ENDBRANCH   1   8
BRANCH   3  16
ATOM     16  S   LIG    1       -0.833   1.175  -1.531  0.00  0.00    -0.005 S 
ATOM     17  O   LIG    1       -0.096   1.392  -2.765  0.00  0.00    -0.170 OA
ATOM     18  O   LIG    1       -2.066   0.414  -1.570  0.00  0.00    -0.170 OA
ATOM     19  C   LIG    1       -1.131   2.773  -0.827  0.00  0.00    +0.200 C 
ENDBRANCH   3  16
BRANCH   4  20
ATOM     20  C   LIG    1       -1.497   0.096   1.356  0.00  0.00    +0.248 C 
ATOM     21  N   LIG    1       -2.467  -0.899   1.295  0.00  0.00    -0.296 N 
ATOM     22  C   LIG    1       -2.331  -2.121   0.509  0.00  0.00    +0.132 C 
ATOM     23  O   LIG    1       -1.652   1.190   1.893  0.00  0.00    -0.270 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.795  -0.583   1.819  0.00  0.00    +0.143 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.639   0.106   0.776  0.00  0.00    -0.024 A 
ATOM     26  C   LIG    1       -4.697   1.448   0.680  0.00  0.00    +0.075 A 
ATOM     27  C   LIG    1       -5.524   2.092  -0.370  0.00  0.00    +0.249 A 
ATOM     28  O   LIG    1       -5.559   3.310  -0.494  0.00  0.00    -0.268 OA
ATOM     29  N   LIG    1       -6.238   1.238  -1.175  0.00  0.00    -0.329 N 
ATOM     30  H   LIG    1       -6.796   1.678  -1.895  0.00  0.00    +0.168 HD
ATOM     31  C   LIG    1       -6.200  -0.126  -1.063  0.00  0.00    +0.086 A 
ATOM     32  C   LIG    1       -5.440  -0.707  -0.126  0.00  0.00    +0.023 A 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH   4  20
TORSDOF 6