REMARK  Name = BDB054909
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.072  -1.308   1.196  0.00  0.00    +0.106 A 
ATOM      2  C   LIG    1       -0.140  -2.130   1.801  0.00  0.00    +0.164 A 
ATOM      3  N   LIG    1        1.185  -1.816   1.470  0.00  0.00    -0.234 NA
ATOM      4  C   LIG    1        1.244  -0.755   0.688  0.00  0.00    +0.110 A 
ATOM      5  S   LIG    1       -0.292  -0.081   0.298  0.00  0.00    -0.062 S 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1        2.513  -0.181   0.190  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1        2.586   0.954  -0.630  0.00  0.00    +0.045 A 
ATOM      8  C   LIG    1        3.835   1.438  -1.063  0.00  0.00    +0.151 A 
ATOM      9  C   LIG    1        5.028   0.819  -0.686  0.00  0.00    +0.118 A 
ATOM     10  C   LIG    1        4.967  -0.320   0.120  0.00  0.00    +0.030 A 
ATOM     11  C   LIG    1        3.723  -0.807   0.548  0.00  0.00    +0.012 A 
BRANCH   9  12
ATOM     12  S   LIG    1        6.595   1.496  -1.160  0.00  0.00    -0.004 S 
ATOM     13  O   LIG    1        6.463   2.937  -1.078  0.00  0.00    -0.170 OA
ATOM     14  O   LIG    1        6.978   0.822  -2.381  0.00  0.00    -0.170 OA
ATOM     15  C   LIG    1        7.755   1.041   0.099  0.00  0.00    +0.200 C 
ENDBRANCH   9  12
BRANCH   8  16
ATOM     16  N   LIG    1        3.813   2.573  -1.968  0.00  0.00    +0.058 N 
ATOM     17  O   LIG    1        4.234   2.383  -3.114  0.00  0.00    -0.126 OA
ATOM     18  O   LIG    1        3.289   3.611  -1.543  0.00  0.00    -0.126 OA
ENDBRANCH   8  16
ENDBRANCH   4   6
BRANCH   1  21
ATOM     19  C   LIG    1       -2.838  -1.808  -1.084  0.00  0.00    +0.132 C 
ATOM     20  N   LIG    1       -3.322  -1.516   0.260  0.00  0.00    -0.296 N 
ATOM     21  C   LIG    1       -2.506  -1.325   1.377  0.00  0.00    +0.255 C 
ATOM     22  O   LIG    1       -2.981  -1.196   2.504  0.00  0.00    -0.269 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -4.755  -1.270   0.405  0.00  0.00    +0.143 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -5.137   0.112  -0.071  0.00  0.00    -0.027 A 
ATOM     25  C   LIG    1       -5.702   0.302  -1.339  0.00  0.00    +0.043 A 
ATOM     26  C   LIG    1       -6.025   1.585  -1.770  0.00  0.00    +0.124 A 
ATOM     27  F   LIG    1       -6.563   1.753  -2.986  0.00  0.00    -0.205 F 
ATOM     28  C   LIG    1       -5.796   2.693  -0.964  0.00  0.00    +0.038 A 
ATOM     29  C   LIG    1       -5.233   2.517   0.298  0.00  0.00    +0.003 A 
ATOM     30  C   LIG    1       -4.904   1.234   0.742  0.00  0.00    +0.005 A 
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH   1  21
BRANCH   2  31
ATOM     31  C   LIG    1       -0.464  -3.271   2.722  0.00  0.00    +0.435 C 
ATOM     32  F   LIG    1       -0.740  -2.852   3.982  0.00  0.00    -0.164 F 
ATOM     33  F   LIG    1        0.560  -4.160   2.820  0.00  0.00    -0.164 F 
ATOM     34  F   LIG    1       -1.541  -3.979   2.287  0.00  0.00    -0.164 F 
ENDBRANCH   2  31
TORSDOF 7