REMARK  Name = BDB039767
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.522  -0.145   0.448  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.623   1.243   0.548  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.227   1.801   0.560  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.481  -0.899   0.410  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.438  -0.578   0.167  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        4.308   0.258   0.274  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        3.039  -0.326   0.291  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.807  -1.689   0.220  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        1.399  -1.849   0.270  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.854  -0.582   0.367  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.913  -2.540   0.130  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.861   0.352   0.379  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.202  -1.969   0.110  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.936   1.387   0.038  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        6.741  -0.057   0.161  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        7.832  -0.886  -0.350  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -2.016   2.103   0.750  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -1.587   3.490   0.804  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.771   1.554   1.851  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -2.865   1.900  -0.793  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -3.924   1.008  -0.962  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -4.541   0.896  -2.214  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1       -4.143   1.708  -3.276  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -3.114   2.629  -3.099  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -2.475   2.726  -1.861  0.00  0.00    +0.032 A 
BRANCH  21  26
ATOM     26  O   LIG    1       -4.321   0.151   0.023  0.00  0.00    -0.490 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -5.565   0.558   0.610  0.00  0.00    +0.232 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -6.009  -0.426   1.656  0.00  0.00    +0.027 C 
ATOM     29  C   LIG    1       -5.796  -1.911   1.488  0.00  0.00    +0.007 C 
ATOM     30  C   LIG    1       -5.021  -1.153   2.534  0.00  0.00    +0.007 C 
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 7