REMARK  Name = BDB058526
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.683  -1.727   0.320  0.00  0.00    -0.039 A 
ATOM      2  C   LIG    1       -2.062  -0.515  -0.301  0.00  0.00    -0.014 A 
ATOM      3  C   LIG    1       -1.079   0.461  -0.572  0.00  0.00    +0.014 A 
ATOM      4  C   LIG    1        0.282   0.278  -0.256  0.00  0.00    -0.025 A 
ATOM      5  C   LIG    1        1.305   1.390  -0.578  0.00  0.00    +0.031 C 
ATOM      6  C   LIG    1        2.690   0.966  -0.152  0.00  0.00    +0.038 A 
ATOM      7  C   LIG    1        3.042  -0.229   0.440  0.00  0.00    +0.051 A 
ATOM      8  C   LIG    1        2.064  -1.257   0.730  0.00  0.00    +0.196 C 
ATOM      9  O   LIG    1        2.358  -2.327   1.251  0.00  0.00    -0.287 OA
ATOM     10  C   LIG    1        4.448  -0.202   0.667  0.00  0.00    +0.011 A 
ATOM     11  C   LIG    1        4.915   1.029   0.200  0.00  0.00    +0.049 A 
ATOM     12  C   LIG    1        6.265   1.400   0.266  0.00  0.00    +0.045 A 
ATOM     13  C   LIG    1        7.168   0.484   0.826  0.00  0.00    +0.054 A 
ATOM     14  C   LIG    1        6.727  -0.754   1.301  0.00  0.00    +0.019 A 
ATOM     15  C   LIG    1        5.373  -1.106   1.226  0.00  0.00    +0.012 A 
ATOM     16  N   LIG    1        3.829   1.719  -0.291  0.00  0.00    -0.357 N 
ATOM     17  H   LIG    1        3.877   2.646  -0.693  0.00  0.00    +0.166 HD
ATOM     18  C   LIG    1        1.314   1.661  -2.099  0.00  0.00    +0.022 C 
ATOM     19  C   LIG    1        0.923   2.680   0.181  0.00  0.00    +0.022 C 
ATOM     20  C   LIG    1        0.648  -0.942   0.352  0.00  0.00    +0.027 A 
ATOM     21  C   LIG    1       -0.326  -1.920   0.630  0.00  0.00    +0.016 A 
ENDROOT
BRANCH   2  22
ATOM     22  C   LIG    1       -3.453  -0.223  -0.677  0.00  0.00    -0.016 A 
ATOM     23  C   LIG    1       -4.269   0.553   0.156  0.00  0.00    +0.038 A 
ATOM     24  C   LIG    1       -5.588   0.827  -0.220  0.00  0.00    +0.122 A 
ATOM     25  C   LIG    1       -6.113   0.351  -1.422  0.00  0.00    +0.030 A 
ATOM     26  C   LIG    1       -5.304  -0.419  -2.256  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1       -3.985  -0.701  -1.886  0.00  0.00    +0.008 A 
BRANCH  24  28
ATOM     28  S   LIG    1       -6.587   1.829   0.836  0.00  0.00    +0.147 S 
ATOM     29  F   LIG    1       -7.867   2.254  -0.008  0.00  0.00    -0.056 F 
ATOM     30  O   LIG    1       -7.081   0.982   1.901  0.00  0.00    -0.138 OA
ATOM     31  O   LIG    1       -5.864   3.059   1.086  0.00  0.00    -0.138 OA
ENDBRANCH  24  28
ENDBRANCH   2  22
BRANCH   1  33
ATOM     32  C   LIG    1       -2.283  -4.003   1.428  0.00  0.00    +0.009 C 
ATOM     33  C   LIG    1       -2.729  -2.785   0.626  0.00  0.00    +0.032 C 
ENDBRANCH   1  33
BRANCH  13  34
ATOM     34  C   LIG    1        8.558   0.826   0.911  0.00  0.00    +0.099 C 
ATOM     35  N   LIG    1        9.682   1.110   0.975  0.00  0.00    -0.191 NA
ENDBRANCH  13  34
TORSDOF 4