REMARK  Name = BDB050317
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.121   0.928   1.108  0.00  0.00    +0.084 C 
ATOM      2  N   LIG    1        0.456  -0.001   0.259  0.00  0.00    -0.089 NA
ATOM      3  C   LIG    1        1.134   1.810   1.810  0.00  0.00    +0.069 C 
ENDROOT
BRANCH   1   6
ATOM      4  C   LIG    1       -3.577   0.219   1.563  0.00  0.00    -0.044 A 
ATOM      5  C   LIG    1       -2.208   0.055   1.301  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1       -1.328   1.142   1.400  0.00  0.00    -0.001 A 
ATOM      7  C   LIG    1       -1.823   2.405   1.739  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1       -3.185   2.575   1.994  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -4.056   1.489   1.908  0.00  0.00    +0.004 A 
BRANCH   4  10
ATOM     10  C   LIG    1       -4.526  -0.954   1.440  0.00  0.00    +0.078 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -5.208  -1.005   0.064  0.00  0.00    +0.230 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -5.749  -2.421  -0.158  0.00  0.00    +0.334 C 
ATOM     13  O   LIG    1       -6.916  -2.767  -0.252  0.00  0.00    -0.248 OA
BRANCH  12  14
ATOM     14  O   LIG    1       -4.768  -3.341  -0.294  0.00  0.00    -0.479 OA
ATOM     15  H   LIG    1       -5.254  -4.179  -0.447  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
BRANCH  11  16
ATOM     16  O   LIG    1       -6.241  -0.012   0.049  0.00  0.00    -0.365 OA
BRANCH  16  18
ATOM     17  C   LIG    1       -7.772   1.357  -1.162  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1       -6.675   0.316  -1.269  0.00  0.00    +0.157 C 
ENDBRANCH  16  18
ENDBRANCH  11  16
ENDBRANCH  10  11
ENDBRANCH   4  10
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  O   LIG    1        1.846  -0.053   0.077  0.00  0.00    -0.389 OA
BRANCH  19  20
ATOM     20  C   LIG    1        2.146  -1.061  -0.887  0.00  0.00    +0.298 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.643  -1.143  -1.043  0.00  0.00    -0.008 A 
ATOM     22  C   LIG    1        4.416  -1.829  -0.096  0.00  0.00    +0.011 A 
ATOM     23  C   LIG    1        5.804  -1.893  -0.229  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1        6.431  -1.251  -1.296  0.00  0.00    +0.156 A 
ATOM     25  C   LIG    1        5.674  -0.584  -2.255  0.00  0.00    +0.049 A 
ATOM     26  C   LIG    1        4.285  -0.519  -2.121  0.00  0.00    +0.011 A 
BRANCH  24  27
ATOM     27  O   LIG    1        7.794  -1.363  -1.373  0.00  0.00    -0.346 OA
BRANCH  27  28
ATOM     28  S   LIG    1        8.759  -0.042  -1.440  0.00  0.00    +0.118 S 
ATOM     29  O   LIG    1        8.364   0.824  -2.532  0.00  0.00    -0.137 OA
ATOM     30  O   LIG    1       10.133  -0.488  -1.308  0.00  0.00    -0.137 OA
ATOM     31  C   LIG    1        8.300   0.730   0.100  0.00  0.00    +0.242 C 
ENDBRANCH  27  28
ENDBRANCH  24  27
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 12