REMARK  Name = BDB003591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.786  -0.183  -0.440  0.00  0.00    +0.062 A 
ATOM      2  C   LIG    1       -1.735  -0.510  -1.407  0.00  0.00    +0.101 A 
ATOM      3  C   LIG    1       -2.866   0.306  -1.574  0.00  0.00    +0.036 A 
ATOM      4  C   LIG    1       -3.075   1.435  -0.761  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1       -2.117   1.729   0.223  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -0.985   0.928   0.388  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -4.266   2.285  -0.936  0.00  0.00    -0.018 A 
ATOM      8  C   LIG    1       -4.142   3.677  -1.105  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1       -5.271   4.484  -1.272  0.00  0.00    +0.039 A 
ATOM     10  C   LIG    1       -6.533   3.905  -1.270  0.00  0.00    +0.123 A 
ATOM     11  F   LIG    1       -7.615   4.678  -1.428  0.00  0.00    -0.205 F 
ATOM     12  C   LIG    1       -6.688   2.535  -1.107  0.00  0.00    +0.039 A 
ATOM     13  C   LIG    1       -5.558   1.729  -0.941  0.00  0.00    +0.011 A 
ENDBRANCH   4   7
BRANCH   1  16
ATOM     14  C   LIG    1        1.846   0.574  -1.480  0.00  0.00    +0.132 C 
ATOM     15  N   LIG    1        1.637  -0.586  -0.619  0.00  0.00    -0.300 N 
ATOM     16  C   LIG    1        0.395  -1.015  -0.170  0.00  0.00    +0.248 C 
ATOM     17  O   LIG    1        0.194  -2.027   0.495  0.00  0.00    -0.270 OA
BRANCH  15  18
ATOM     18  C   LIG    1        2.824  -1.356  -0.242  0.00  0.00    +0.111 C 
BRANCH  18  19
ATOM     19  C   LIG    1        3.714  -0.637   0.793  0.00  0.00    +0.006 C 
ATOM     20  C   LIG    1        5.011  -1.433   1.046  0.00  0.00    +0.005 C 
ATOM     21  C   LIG    1        4.928  -2.295   2.301  0.00  0.00    +0.000 C 
ATOM     22  C   LIG    1        4.686  -1.450   3.553  0.00  0.00    +0.000 C 
ATOM     23  C   LIG    1        3.881  -0.178   3.282  0.00  0.00    +0.000 C 
ATOM     24  C   LIG    1        2.940  -0.352   2.096  0.00  0.00    +0.005 C 
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH   1  16
BRANCH   2  25
ATOM     25  S   LIG    1       -1.498  -1.875  -2.517  0.00  0.00    -0.005 S 
ATOM     26  O   LIG    1       -0.116  -1.856  -2.953  0.00  0.00    -0.170 OA
ATOM     27  O   LIG    1       -2.559  -1.791  -3.508  0.00  0.00    -0.170 OA
ATOM     28  C   LIG    1       -1.808  -3.340  -1.571  0.00  0.00    +0.200 C 
ENDBRANCH   2  25
TORSDOF 5