REMARK  Name = BDB001232
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.116   0.311   3.401  0.00  0.00    -0.118 S 
ENDROOT
BRANCH   1   7
ATOM      2  C   LIG    1       -1.611   0.996  -1.526  0.00  0.00    +0.047 C 
ATOM      3  C   LIG    1       -1.855   0.420  -0.161  0.00  0.00    -0.008 A 
ATOM      4  C   LIG    1       -3.035  -0.274   0.135  0.00  0.00    +0.125 A 
ATOM      5  C   LIG    1       -3.237  -0.822   1.403  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -2.283  -0.635   2.404  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1       -1.116   0.081   2.135  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1       -0.911   0.615   0.859  0.00  0.00    +0.021 A 
BRANCH   4   9
ATOM      9  O   LIG    1       -3.945  -0.467  -0.867  0.00  0.00    -0.475 OA
BRANCH   9  10
ATOM     10  C   LIG    1       -5.214   0.184  -0.702  0.00  0.00    +0.200 C 
ATOM     11  C   LIG    1       -6.264  -0.909  -0.438  0.00  0.00    +0.067 C 
ATOM     12  C   LIG    1       -5.536   0.806  -2.073  0.00  0.00    +0.067 C 
BRANCH  10  13
ATOM     13  C   LIG    1       -5.368   1.299   0.366  0.00  0.00    +0.348 C 
ATOM     14  O   LIG    1       -6.025   1.237   1.395  0.00  0.00    -0.247 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -4.668   2.421   0.088  0.00  0.00    -0.478 OA
ATOM     16  H   LIG    1       -4.805   2.990   0.874  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        0.964  -1.305   3.295  0.00  0.00    +0.138 C 
BRANCH  17  18
ATOM     18  C   LIG    1        1.723  -1.470   2.022  0.00  0.00    +0.109 A 
ATOM     19  S   LIG    1        1.223  -2.580   0.814  0.00  0.00    +0.030 S 
ATOM     20  N   LIG    1        2.490  -2.206  -0.199  0.00  0.00    -0.189 NA
ATOM     21  C   LIG    1        3.229  -1.270   0.410  0.00  0.00    +0.169 A 
ATOM     22  N   LIG    1        2.830  -0.840   1.681  0.00  0.00    -0.222 NA
BRANCH  21  23
ATOM     23  C   LIG    1        4.429  -0.697  -0.210  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1        5.163   0.299   0.451  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1        6.307   0.853  -0.133  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1        6.748   0.418  -1.390  0.00  0.00    +0.055 A 
ATOM     27  C   LIG    1        6.012  -0.571  -2.058  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        4.867  -1.123  -1.473  0.00  0.00    +0.012 A 
BRANCH  26  29
ATOM     29  C   LIG    1        7.970   1.032  -2.031  0.00  0.00    +0.417 C 
ATOM     30  F   LIG    1        8.628   0.173  -2.859  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1        7.665   2.122  -2.787  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1        8.895   1.452  -1.124  0.00  0.00    -0.166 F 
ENDBRANCH  26  29
ENDBRANCH  21  23
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 9