REMARK  Name = BDB003582
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.888   0.497  -0.432  0.00  0.00    +0.062 A 
ATOM      2  C   LIG    1       -2.049   1.254  -0.579  0.00  0.00    +0.101 A 
ATOM      3  C   LIG    1       -3.302   0.624  -0.452  0.00  0.00    +0.036 A 
ATOM      4  C   LIG    1       -3.414  -0.755  -0.196  0.00  0.00    -0.013 A 
ATOM      5  C   LIG    1       -2.229  -1.497  -0.078  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -0.981  -0.883  -0.203  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -4.733  -1.401  -0.072  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -5.048  -2.237   1.011  0.00  0.00    +0.131 A 
ATOM      9  F   LIG    1       -4.143  -2.463   1.976  0.00  0.00    -0.205 F 
ATOM     10  C   LIG    1       -6.296  -2.848   1.131  0.00  0.00    +0.039 A 
ATOM     11  C   LIG    1       -7.268  -2.633   0.158  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1       -6.985  -1.810  -0.929  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -5.731  -1.200  -1.043  0.00  0.00    +0.011 A 
ENDBRANCH   4   7
BRANCH   1  16
ATOM     14  C   LIG    1        0.903   0.685   1.878  0.00  0.00    +0.132 C 
ATOM     15  N   LIG    1        1.289   1.122   0.539  0.00  0.00    -0.300 N 
ATOM     16  C   LIG    1        0.462   1.057  -0.582  0.00  0.00    +0.248 C 
ATOM     17  O   LIG    1        0.783   1.447  -1.699  0.00  0.00    -0.270 OA
BRANCH  15  18
ATOM     18  C   LIG    1        2.687   1.518   0.348  0.00  0.00    +0.111 C 
BRANCH  18  19
ATOM     19  C   LIG    1        3.674   0.336   0.375  0.00  0.00    +0.006 C 
ATOM     20  C   LIG    1        5.123   0.866   0.391  0.00  0.00    +0.005 C 
ATOM     21  C   LIG    1        6.156  -0.133  -0.135  0.00  0.00    +0.000 C 
ATOM     22  C   LIG    1        5.703  -1.574   0.045  0.00  0.00    +0.000 C 
ATOM     23  C   LIG    1        4.398  -1.850  -0.702  0.00  0.00    +0.000 C 
ATOM     24  C   LIG    1        3.471  -0.634  -0.795  0.00  0.00    +0.005 C 
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH   1  16
BRANCH   2  25
ATOM     25  S   LIG    1       -2.065   3.000  -0.901  0.00  0.00    -0.005 S 
ATOM     26  O   LIG    1       -3.263   3.502  -0.244  0.00  0.00    -0.170 OA
ATOM     27  O   LIG    1       -1.905   3.172  -2.331  0.00  0.00    -0.170 OA
ATOM     28  C   LIG    1       -0.722   3.783  -0.063  0.00  0.00    +0.200 C 
ENDBRANCH   2  25
TORSDOF 5