REMARK  Name = BDB003589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.425   0.613   0.322  0.00  0.00    -0.013 A 
ATOM      2  C   LIG    1       -1.917  -0.678   0.090  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1       -0.765  -1.137   0.749  0.00  0.00    +0.101 A 
ATOM      4  C   LIG    1       -0.099  -0.295   1.643  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1       -0.616   0.980   1.910  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1       -1.756   1.434   1.243  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -4.885   0.433  -0.267  0.00  0.00    +0.130 A 
ATOM      8  C   LIG    1       -3.635   1.092  -0.377  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1       -3.550   2.247  -1.183  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1       -4.665   2.733  -1.862  0.00  0.00    +0.039 A 
ATOM     11  C   LIG    1       -5.876   2.067  -1.742  0.00  0.00    +0.127 A 
ATOM     12  F   LIG    1       -6.948   2.530  -2.398  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -5.998   0.927  -0.956  0.00  0.00    +0.084 A 
BRANCH   7  15
ATOM     14  C   LIG    1       -6.179  -1.269   0.808  0.00  0.00    +0.277 C 
ATOM     15  O   LIG    1       -4.914  -0.682   0.534  0.00  0.00    -0.494 OA
ENDBRANCH   7  15
ENDBRANCH   1   8
BRANCH   3  16
ATOM     16  S   LIG    1       -0.166  -2.776   0.420  0.00  0.00    -0.005 S 
ATOM     17  O   LIG    1       -0.918  -3.689   1.256  0.00  0.00    -0.170 OA
ATOM     18  O   LIG    1        1.284  -2.741   0.420  0.00  0.00    -0.170 OA
ATOM     19  C   LIG    1       -0.607  -3.130  -1.260  0.00  0.00    +0.200 C 
ENDBRANCH   3  16
BRANCH   4  20
ATOM     20  C   LIG    1        1.057  -0.743   2.443  0.00  0.00    +0.248 C 
ATOM     21  N   LIG    1        2.296  -0.117   2.275  0.00  0.00    -0.300 N 
ATOM     22  C   LIG    1        3.403  -0.633   3.067  0.00  0.00    +0.132 C 
ATOM     23  O   LIG    1        0.836  -1.630   3.264  0.00  0.00    -0.270 OA
BRANCH  21  24
ATOM     24  C   LIG    1        2.623   0.858   1.225  0.00  0.00    +0.111 C 
BRANCH  24  25
ATOM     25  C   LIG    1        2.824   0.266  -0.186  0.00  0.00    +0.006 C 
ATOM     26  C   LIG    1        4.073  -0.634  -0.255  0.00  0.00    +0.005 C 
ATOM     27  C   LIG    1        4.615  -0.744  -1.675  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1        5.067   0.615  -2.210  0.00  0.00    +0.000 C 
ATOM     29  C   LIG    1        4.286   1.789  -1.617  0.00  0.00    +0.000 C 
ATOM     30  C   LIG    1        2.863   1.389  -1.247  0.00  0.00    +0.005 C 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH   4  20
TORSDOF 6