REMARK  Name = BDB023231
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.474   0.647   1.378  0.00  0.00    +0.192 A 
ATOM      2  O   LIG    1        0.543  -0.319   1.092  0.00  0.00    -0.450 OA
ATOM      3  C   LIG    1       -0.510   0.286   0.481  0.00  0.00    +0.138 A 
ATOM      4  C   LIG    1       -0.281   1.647   0.366  0.00  0.00    +0.021 A 
ATOM      5  C   LIG    1       -1.268   2.442  -0.235  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1       -2.439   1.818  -0.698  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1       -2.646   0.433  -0.582  0.00  0.00    +0.033 A 
ATOM      8  C   LIG    1       -1.662  -0.357   0.033  0.00  0.00    +0.070 A 
ATOM      9  C   LIG    1        0.996   1.875   0.946  0.00  0.00    +0.063 A 
ENDROOT
BRANCH   1  12
ATOM     10  N   LIG    1        3.651   1.250   2.124  0.00  0.00    -0.179 N 
ATOM     11  H   LIG    1        3.572   2.088   1.562  0.00  0.00    +0.177 HD
ATOM     12  C   LIG    1        2.697   0.229   2.035  0.00  0.00    +0.298 C 
ATOM     13  O   LIG    1        2.904  -0.899   2.459  0.00  0.00    -0.265 OA
BRANCH  10  14
ATOM     14  S   LIG    1        5.202   1.014   2.664  0.00  0.00    +0.078 S 
ATOM     15  O   LIG    1        5.141   0.578   4.042  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1        5.936   2.213   2.311  0.00  0.00    -0.150 OA
BRANCH  14  18
ATOM     17  C   LIG    1        5.835  -0.183   0.269  0.00  0.00    +0.147 A 
ATOM     18  C   LIG    1        5.829  -0.301   1.661  0.00  0.00    +0.150 A 
ATOM     19  C   LIG    1        6.333  -1.452   2.278  0.00  0.00    +0.032 A 
ATOM     20  C   LIG    1        6.834  -2.492   1.494  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        6.823  -2.386   0.104  0.00  0.00    +0.004 A 
ATOM     22  C   LIG    1        6.317  -1.238  -0.510  0.00  0.00    +0.047 A 
BRANCH  17  23
ATOM     23  O   LIG    1        5.288   0.920  -0.332  0.00  0.00    -0.490 OA
BRANCH  23  25
ATOM     24  C   LIG    1        5.689   3.032  -1.366  0.00  0.00    +0.048 C 
ATOM     25  C   LIG    1        6.274   1.665  -1.061  0.00  0.00    +0.226 C 
ENDBRANCH  23  25
ENDBRANCH  17  23
ENDBRANCH  14  18
ENDBRANCH  10  14
ENDBRANCH   1  12
BRANCH   7  26
ATOM     26  N   LIG    1       -3.841  -0.153  -1.049  0.00  0.00    -0.329 N 
ATOM     27  C   LIG    1       -4.069  -1.525  -1.399  0.00  0.00    +0.114 C 
ATOM     28  C   LIG    1       -5.354  -1.066  -2.119  0.00  0.00    +0.053 C 
ATOM     29  C   LIG    1       -4.732   0.345  -2.056  0.00  0.00    +0.114 C 
BRANCH  28  30
ATOM     30  C   LIG    1       -6.768  -1.318  -1.419  0.00  0.00    -0.041 A 
ATOM     31  C   LIG    1       -7.025  -0.964  -0.078  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -8.265  -1.189   0.526  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -9.294  -1.779  -0.198  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -9.081  -2.143  -1.523  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1       -7.836  -1.914  -2.119  0.00  0.00    +0.004 A 
ENDBRANCH  28  30
ENDBRANCH   7  26
TORSDOF 7