REMARK  Name = BDB039830
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.436  -2.805  -1.216  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -2.998  -2.246  -2.423  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.314  -4.245  -1.079  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -3.276  -2.223   0.239  0.00  0.00    +0.150 A 
ATOM      5  C   LIG    1       -4.165  -1.140   0.214  0.00  0.00    +0.157 A 
ATOM      6  O   LIG    1       -4.369  -0.484  -0.965  0.00  0.00    -0.425 OA
ATOM      7  C   LIG    1       -5.487   0.396  -1.007  0.00  0.00    +0.466 C 
ATOM      8  C   LIG    1       -5.609   1.304   0.210  0.00  0.00    +0.353 C 
ATOM      9  C   LIG    1       -5.719   0.448   1.454  0.00  0.00    +0.125 C 
ATOM     10  F   LIG    1       -6.704   2.109   0.130  0.00  0.00    -0.194 F 
ATOM     11  F   LIG    1       -4.538   2.135   0.329  0.00  0.00    -0.194 F 
ATOM     12  F   LIG    1       -6.605  -0.373  -1.142  0.00  0.00    -0.158 F 
ATOM     13  F   LIG    1       -5.391   1.125  -2.149  0.00  0.00    -0.158 F 
ATOM     14  C   LIG    1       -4.784  -0.733   1.410  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -4.548  -1.447   2.596  0.00  0.00    +0.007 A 
ATOM     16  C   LIG    1       -3.688  -2.541   2.606  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -3.051  -2.930   1.431  0.00  0.00    +0.032 A 
ENDBRANCH   1   4
BRANCH   1  19
ATOM     18  C   LIG    1       -0.529  -0.902  -0.901  0.00  0.00    +0.298 C 
ATOM     19  N   LIG    1       -0.884  -2.247  -1.044  0.00  0.00    -0.179 N 
ATOM     20  H   LIG    1       -0.203  -2.993  -0.990  0.00  0.00    +0.177 HD
ATOM     21  O   LIG    1       -1.359  -0.017  -0.761  0.00  0.00    -0.265 OA
BRANCH  18  27
ATOM     22  C   LIG    1        4.955   1.415  -0.380  0.00  0.00    +0.033 A 
ATOM     23  C   LIG    1        3.563   1.590  -0.253  0.00  0.00    +0.070 A 
ATOM     24  C   LIG    1        2.721   0.522  -0.569  0.00  0.00    +0.138 A 
ATOM     25  C   LIG    1        3.160  -0.720  -0.992  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1        1.991  -1.497  -1.200  0.00  0.00    +0.063 A 
ATOM     27  C   LIG    1        0.905  -0.691  -0.891  0.00  0.00    +0.192 A 
ATOM     28  C   LIG    1        4.539  -0.924  -1.111  0.00  0.00    +0.013 A 
ATOM     29  O   LIG    1        1.363   0.545  -0.508  0.00  0.00    -0.450 OA
ATOM     30  C   LIG    1        5.405   0.143  -0.797  0.00  0.00    +0.024 A 
BRANCH  22  32
ATOM     31  C   LIG    1        7.194   2.403  -0.666  0.00  0.00    +0.129 C 
ATOM     32  N   LIG    1        5.861   2.441  -0.064  0.00  0.00    -0.336 N 
ATOM     33  C   LIG    1        5.347   3.779   0.232  0.00  0.00    +0.129 C 
ENDBRANCH  22  32
ENDBRANCH  18  27
ENDBRANCH   1  19
TORSDOF 4