REMARK  Name = BDB054375
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.659   1.581   1.237  0.00  0.00    -0.125 S 
ENDROOT
BRANCH   1   7
ATOM      2  C   LIG    1       -2.862  -0.087  -2.286  0.00  0.00    +0.047 C 
ATOM      3  C   LIG    1       -2.488   0.050  -0.838  0.00  0.00    -0.008 A 
ATOM      4  C   LIG    1       -3.341  -0.381   0.185  0.00  0.00    +0.125 A 
ATOM      5  C   LIG    1       -2.964  -0.264   1.523  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -1.751   0.339   1.857  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1       -0.899   0.805   0.853  0.00  0.00    +0.008 A 
ATOM      8  C   LIG    1       -1.279   0.671  -0.488  0.00  0.00    +0.021 A 
BRANCH   4   9
ATOM      9  O   LIG    1       -4.523  -0.990  -0.130  0.00  0.00    -0.475 OA
BRANCH   9  10
ATOM     10  C   LIG    1       -5.688  -0.156  -0.013  0.00  0.00    +0.200 C 
ATOM     11  C   LIG    1       -6.541  -0.481  -1.254  0.00  0.00    +0.067 C 
ATOM     12  C   LIG    1       -6.481  -0.627   1.218  0.00  0.00    +0.067 C 
BRANCH  10  13
ATOM     13  C   LIG    1       -5.506   1.387   0.005  0.00  0.00    +0.348 C 
ATOM     14  O   LIG    1       -5.392   2.118  -0.968  0.00  0.00    -0.247 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -5.444   1.923   1.243  0.00  0.00    -0.478 OA
ATOM     16  H   LIG    1       -5.259   2.871   1.076  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH  10  13
ENDBRANCH   9  10
ENDBRANCH   4   9
ENDBRANCH   1   7
BRANCH   1  17
ATOM     17  C   LIG    1        1.495   0.239   2.167  0.00  0.00    +0.081 C 
BRANCH  17  18
ATOM     18  C   LIG    1        1.783  -1.016   1.342  0.00  0.00    +0.075 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.819  -0.789   0.295  0.00  0.00    +0.100 A 
ATOM     20  S   LIG    1        2.442  -0.782  -1.377  0.00  0.00    +0.029 S 
ATOM     21  N   LIG    1        4.019  -0.502  -1.833  0.00  0.00    -0.189 NA
ATOM     22  C   LIG    1        4.752  -0.426  -0.715  0.00  0.00    +0.169 A 
ATOM     23  N   LIG    1        4.103  -0.596   0.513  0.00  0.00    -0.223 NA
BRANCH  22  24
ATOM     24  C   LIG    1        6.198  -0.180  -0.747  0.00  0.00    +0.021 A 
ATOM     25  C   LIG    1        6.930  -0.112   0.448  0.00  0.00    +0.033 A 
ATOM     26  C   LIG    1        8.310   0.123   0.430  0.00  0.00    +0.060 A 
ATOM     27 CL   LIG    1        9.132   0.190   1.950  0.00  0.00    -0.082 Cl
ATOM     28  C   LIG    1        8.976   0.293  -0.788  0.00  0.00    +0.059 A 
ATOM     29 CL   LIG    1       10.675   0.585  -0.886  0.00  0.00    -0.082 Cl
ATOM     30  C   LIG    1        8.257   0.227  -1.983  0.00  0.00    +0.022 A 
ATOM     31  C   LIG    1        6.878  -0.007  -1.963  0.00  0.00    +0.013 A 
ENDBRANCH  22  24
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 9