REMARK  Name = BDB054911
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.854  -1.087   0.222  0.00  0.00    +0.106 A 
ATOM      2  C   LIG    1       -0.152  -1.213   1.407  0.00  0.00    +0.164 A 
ATOM      3  N   LIG    1        1.206  -0.885   1.293  0.00  0.00    -0.234 NA
ATOM      4  C   LIG    1        1.521  -0.576   0.049  0.00  0.00    +0.110 A 
ATOM      5  S   LIG    1        0.202  -0.664  -1.054  0.00  0.00    -0.062 S 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1        2.887  -0.207  -0.377  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1        3.197   0.292  -1.650  0.00  0.00    +0.045 A 
ATOM      8  C   LIG    1        4.524   0.629  -1.977  0.00  0.00    +0.151 A 
ATOM      9  C   LIG    1        5.561   0.490  -1.052  0.00  0.00    +0.118 A 
ATOM     10  C   LIG    1        5.266  -0.018   0.214  0.00  0.00    +0.030 A 
ATOM     11  C   LIG    1        3.945  -0.358   0.541  0.00  0.00    +0.012 A 
BRANCH   9  12
ATOM     12  S   LIG    1        7.206   1.014  -1.448  0.00  0.00    -0.004 S 
ATOM     13  O   LIG    1        7.074   2.244  -2.201  0.00  0.00    -0.170 OA
ATOM     14  O   LIG    1        7.890  -0.148  -1.973  0.00  0.00    -0.170 OA
ATOM     15  C   LIG    1        7.988   1.458   0.078  0.00  0.00    +0.200 C 
ENDBRANCH   9  12
BRANCH   8  16
ATOM     16  N   LIG    1        4.763   1.081  -3.336  0.00  0.00    +0.058 N 
ATOM     17  O   LIG    1        5.482   0.369  -4.044  0.00  0.00    -0.126 OA
ATOM     18  O   LIG    1        4.150   2.094  -3.699  0.00  0.00    -0.126 OA
ENDBRANCH   8  16
ENDBRANCH   4   6
BRANCH   1  21
ATOM     19  C   LIG    1       -2.735   0.974  -0.717  0.00  0.00    +0.132 C 
ATOM     20  N   LIG    1       -3.084  -0.433  -0.549  0.00  0.00    -0.296 N 
ATOM     21  C   LIG    1       -2.245  -1.409  -0.007  0.00  0.00    +0.255 C 
ATOM     22  O   LIG    1       -2.670  -2.522   0.298  0.00  0.00    -0.269 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -4.441  -0.819  -0.934  0.00  0.00    +0.145 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -5.477  -0.410   0.081  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1       -6.374   0.625  -0.196  0.00  0.00    +0.128 A 
ATOM     26  F   LIG    1       -6.310   1.268  -1.371  0.00  0.00    -0.205 F 
ATOM     27  C   LIG    1       -7.337   1.020   0.730  0.00  0.00    +0.038 A 
ATOM     28  C   LIG    1       -7.415   0.374   1.962  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1       -6.529  -0.662   2.259  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -5.566  -1.053   1.325  0.00  0.00    +0.008 A 
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH   1  21
BRANCH   2  31
ATOM     31  C   LIG    1       -0.742  -1.643   2.719  0.00  0.00    +0.435 C 
ATOM     32  F   LIG    1       -0.868  -2.991   2.808  0.00  0.00    -0.164 F 
ATOM     33  F   LIG    1       -1.976  -1.109   2.921  0.00  0.00    -0.164 F 
ATOM     34  F   LIG    1        0.018  -1.252   3.777  0.00  0.00    -0.164 F 
ENDBRANCH   2  31
TORSDOF 7