REMARK  Name = BDB039870
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        1.870   0.566   1.729  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1        2.617   1.753   2.087  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1        1.868  -0.587   2.605  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1        1.681  -0.990  -0.540  0.00  0.00    +0.147 A 
ATOM      5  C   LIG    1        2.394   0.014   0.128  0.00  0.00    +0.153 A 
ATOM      6  C   LIG    1        3.523   0.602  -0.452  0.00  0.00    +0.078 A 
ATOM      7  C   LIG    1        3.941   0.178  -1.713  0.00  0.00    +0.131 A 
ATOM      8  C   LIG    1        3.208  -0.782  -2.412  0.00  0.00    +0.050 A 
ATOM      9  C   LIG    1        2.079  -1.365  -1.827  0.00  0.00    +0.051 A 
BRANCH   4  10
ATOM     10  O   LIG    1        0.570  -1.517   0.065  0.00  0.00    -0.490 OA
BRANCH  10  12
ATOM     11  C   LIG    1       -0.180  -3.485   1.185  0.00  0.00    +0.048 C 
ATOM     12  C   LIG    1        0.397  -2.927  -0.108  0.00  0.00    +0.226 C 
ENDBRANCH  10  12
ENDBRANCH   4  10
BRANCH   7  13
ATOM     13  O   LIG    1        5.030   0.728  -2.353  0.00  0.00    -0.456 OA
BRANCH  13  14
ATOM     14  C   LIG    1        6.199   0.796  -1.627  0.00  0.00    +0.128 A 
ATOM     15  C   LIG    1        6.857   2.024  -1.593  0.00  0.00    +0.046 A 
ATOM     16  C   LIG    1        8.056   2.144  -0.891  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1        8.603   1.035  -0.244  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        7.954  -0.198  -0.297  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1        6.753  -0.323  -0.996  0.00  0.00    +0.046 A 
ENDBRANCH  13  14
ENDBRANCH   7  13
ENDBRANCH   1   5
BRANCH   1  20
ATOM     20  N   LIG    1        0.287   1.002   1.512  0.00  0.00    -0.179 N 
ATOM     21  H   LIG    1       -0.376   0.338   1.902  0.00  0.00    +0.177 HD
ATOM     22  C   LIG    1       -0.154   1.846   0.488  0.00  0.00    +0.298 C 
ATOM     23  O   LIG    1        0.592   2.550  -0.176  0.00  0.00    -0.265 OA
BRANCH  22  24
ATOM     24  C   LIG    1       -1.582   1.753   0.279  0.00  0.00    +0.192 A 
ATOM     25  O   LIG    1       -2.320   0.893   1.053  0.00  0.00    -0.450 OA
ATOM     26  C   LIG    1       -3.614   0.988   0.638  0.00  0.00    +0.138 A 
ATOM     27  C   LIG    1       -3.722   1.895  -0.403  0.00  0.00    +0.021 A 
ATOM     28  C   LIG    1       -4.987   2.113  -0.961  0.00  0.00    +0.013 A 
ATOM     29  C   LIG    1       -6.083   1.397  -0.437  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -5.966   0.463   0.616  0.00  0.00    +0.033 A 
ATOM     31  C   LIG    1       -4.687   0.274   1.174  0.00  0.00    +0.070 A 
ATOM     32  C   LIG    1       -2.411   2.388  -0.628  0.00  0.00    +0.063 A 
BRANCH  30  33
ATOM     33  N   LIG    1       -7.101  -0.208   1.106  0.00  0.00    -0.336 N 
ATOM     34  C   LIG    1       -8.080  -0.654   0.110  0.00  0.00    +0.129 C 
ATOM     35  C   LIG    1       -6.951  -1.097   2.257  0.00  0.00    +0.129 C 
ENDBRANCH  30  33
ENDBRANCH  22  24
ENDBRANCH   1  20
TORSDOF 8