REMARK  Name = BDB039697
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.633  -0.151  -0.049  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.452  -1.188   0.412  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -1.088  -2.026   0.847  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.091   0.897  -0.478  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.330   0.225   0.167  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        4.093   0.866  -0.047  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.917   0.122   0.072  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.875  -1.220   0.401  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        1.500  -1.575   0.413  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.781  -0.433   0.094  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.087  -1.879   0.631  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.659   0.601  -0.115  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.284  -1.143   0.514  0.00  0.00    +0.024 A 
BRANCH   5  14
ATOM     14  N   LIG    1        6.542   0.921   0.075  0.00  0.00    -0.333 N 
ATOM     15  C   LIG    1        6.534   2.321  -0.358  0.00  0.00    +0.129 C 
BRANCH  14  17
ATOM     16  C   LIG    1        7.993  -0.323  -1.499  0.00  0.00    +0.024 C 
ATOM     17  C   LIG    1        7.822   0.217  -0.086  0.00  0.00    +0.101 C 
ENDBRANCH  14  17
ENDBRANCH   5  14
ENDBRANCH   1  10
BRANCH   2  18
ATOM     18  S   LIG    1       -3.082  -1.285   0.101  0.00  0.00    +0.075 S 
ATOM     19  O   LIG    1       -3.243  -1.079  -1.320  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.495  -2.520   0.738  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -3.837   0.036   1.022  0.00  0.00    +0.116 A 
ATOM     22  C   LIG    1       -5.101   0.536   0.650  0.00  0.00    +0.009 A 
ATOM     23  C   LIG    1       -5.630   1.606   1.399  0.00  0.00    +0.010 A 
ATOM     24  C   LIG    1       -4.940   2.149   2.485  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -3.707   1.625   2.855  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -3.156   0.569   2.130  0.00  0.00    +0.029 A 
BRANCH  22  27
ATOM     27  C   LIG    1       -5.920  -0.016  -0.437  0.00  0.00    -0.016 A 
ATOM     28  C   LIG    1       -6.061   0.674  -1.651  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1       -6.855   0.158  -2.678  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -7.522  -1.053  -2.502  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -7.396  -1.748  -1.302  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -6.602  -1.233  -0.275  0.00  0.00    +0.008 A 
ENDBRANCH  22  27
ENDBRANCH  18  21
ENDBRANCH   2  18
TORSDOF 6