REMARK  Name = BDB058851
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.007  -0.468  -0.687  0.00  0.00    -0.108 NA
ATOM      2  H   LIG    1       -0.051  -1.256  -1.353  0.00  0.00    +0.172 HD
ENDROOT
BRANCH   1   5
ATOM      3  O   LIG    1        2.065  -1.869  -1.788  0.00  0.00    -0.269 OA
ATOM      4  C   LIG    1        2.403  -0.984  -1.006  0.00  0.00    +0.259 C 
ATOM      5  N   LIG    1        1.492  -0.087  -0.471  0.00  0.00    -0.228 N 
ATOM      6  H   LIG    1        1.678   0.307   0.454  0.00  0.00    +0.171 HD
BRANCH   4   7
ATOM      7  C   LIG    1        3.814  -0.854  -0.550  0.00  0.00    +0.039 A 
ATOM      8  C   LIG    1        4.331   0.353  -0.059  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1        5.671   0.434   0.364  0.00  0.00    +0.056 A 
ATOM     10  C   LIG    1        6.486  -0.704   0.268  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1        5.977  -1.902  -0.234  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        4.646  -1.976  -0.645  0.00  0.00    +0.013 A 
BRANCH   9  13
ATOM     13  C   LIG    1        6.236   1.740   0.871  0.00  0.00    +0.417 C 
ATOM     14  F   LIG    1        5.298   2.518   1.481  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1        7.234   1.575   1.782  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        6.759   2.499  -0.130  0.00  0.00    -0.166 F 
ENDBRANCH   9  13
ENDBRANCH   4   7
ENDBRANCH   1   5
BRANCH   1  17
ATOM     17  S   LIG    1       -0.786  -0.933   0.759  0.00  0.00    +0.074 S 
ATOM     18  O   LIG    1       -0.991  -2.363   0.692  0.00  0.00    -0.152 OA
ATOM     19  O   LIG    1       -0.064  -0.314   1.854  0.00  0.00    -0.152 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -2.345  -0.117   0.576  0.00  0.00    +0.107 A 
ATOM     21  C   LIG    1       -3.452  -0.833   0.109  0.00  0.00    +0.037 A 
ATOM     22  C   LIG    1       -4.696  -0.197  -0.019  0.00  0.00    -0.016 A 
ATOM     23  C   LIG    1       -4.821   1.168   0.334  0.00  0.00    -0.018 A 
ATOM     24  C   LIG    1       -6.068   1.799   0.203  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1       -7.177   1.096  -0.269  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -7.055  -0.246  -0.615  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -3.697   1.864   0.812  0.00  0.00    +0.010 A 
ATOM     28  C   LIG    1       -5.823  -0.890  -0.491  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1       -2.463   1.226   0.938  0.00  0.00    +0.029 A 
ENDBRANCH  17  20
ENDBRANCH   1  17
TORSDOF 5