REMARK  Name = BDB039735
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.262  -0.594   0.036  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -2.108  -0.526   1.150  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -1.767  -0.587   2.100  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.667  -0.406  -1.101  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.683  -1.118   0.026  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.514  -0.801  -0.689  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.288  -0.901  -0.029  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.140  -1.308   1.286  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.746  -1.270   1.550  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.122  -0.837   0.390  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.291  -1.650   2.006  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.074  -0.618  -0.573  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        4.538  -1.551   1.361  0.00  0.00    +0.024 A 
BRANCH   5  14
ATOM     14  N   LIG    1        5.959  -1.053  -0.553  0.00  0.00    -0.331 N 
ATOM     15  C   LIG    1        6.061  -0.960  -2.011  0.00  0.00    +0.129 C 
BRANCH  14  16
ATOM     16  C   LIG    1        7.005  -0.316   0.197  0.00  0.00    +0.133 C 
BRANCH  16  17
ATOM     17  C   LIG    1        6.847   1.216   0.116  0.00  0.00    +0.178 C 
BRANCH  17  19
ATOM     18  C   LIG    1        8.630   1.954  -1.282  0.00  0.00    +0.194 C 
ATOM     19  O   LIG    1        7.229   1.750  -1.159  0.00  0.00    -0.381 OA
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH   5  14
ENDBRANCH   1  10
BRANCH   2  20
ATOM     20  S   LIG    1       -3.766  -0.589   1.061  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1       -4.095  -1.693   0.189  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -4.192  -0.560   2.446  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -4.289   0.949   0.338  0.00  0.00    +0.116 A 
ATOM     24  C   LIG    1       -5.591   1.076  -0.188  0.00  0.00    +0.009 A 
ATOM     25  C   LIG    1       -5.950   2.307  -0.772  0.00  0.00    +0.010 A 
ATOM     26  C   LIG    1       -5.055   3.376  -0.825  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -3.782   3.243  -0.281  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -3.399   2.036   0.304  0.00  0.00    +0.029 A 
BRANCH  24  29
ATOM     29  C   LIG    1       -6.609   0.018  -0.130  0.00  0.00    -0.016 A 
ATOM     30  C   LIG    1       -6.919  -0.741  -1.269  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1       -7.899  -1.735  -1.220  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -8.586  -1.979  -0.032  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -8.292  -1.232   1.107  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -7.311  -0.239   1.058  0.00  0.00    +0.008 A 
ENDBRANCH  24  29
ENDBRANCH  20  23
ENDBRANCH   2  20
TORSDOF 8