REMARK  Name = BDB039878
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.829   2.808  -0.314  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -0.830   3.221  -1.703  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -0.662   3.765   0.756  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -3.395   2.328   0.590  0.00  0.00    +0.147 A 
ATOM      5  C   LIG    1       -2.282   1.819  -0.074  0.00  0.00    +0.150 A 
ATOM      6  C   LIG    1       -2.292   0.502  -0.577  0.00  0.00    +0.036 A 
ATOM      7  C   LIG    1       -3.406  -0.336  -0.412  0.00  0.00    -0.040 A 
ATOM      8  C   LIG    1       -4.524   0.209   0.246  0.00  0.00    +0.008 A 
ATOM      9  C   LIG    1       -4.525   1.524   0.723  0.00  0.00    +0.048 A 
BRANCH   7  10
ATOM     10  C   LIG    1       -3.445  -1.784  -0.932  0.00  0.00    -0.013 C 
ATOM     11  C   LIG    1       -2.127  -2.245  -1.595  0.00  0.00    +0.015 C 
ATOM     12  C   LIG    1       -4.564  -1.925  -1.986  0.00  0.00    +0.015 C 
ATOM     13  C   LIG    1       -3.724  -2.751   0.239  0.00  0.00    +0.015 C 
ENDBRANCH   7  10
BRANCH   4  14
ATOM     14  O   LIG    1       -3.445   3.632   0.976  0.00  0.00    -0.487 OA
BRANCH  14  16
ATOM     15  C   LIG    1       -2.877   2.871   3.326  0.00  0.00    +0.051 C 
ATOM     16  C   LIG    1       -3.475   3.920   2.387  0.00  0.00    +0.167 C 
ATOM     17  C   LIG    1       -4.889   4.311   2.806  0.00  0.00    +0.051 C 
ENDBRANCH  14  16
ENDBRANCH   4  14
ENDBRANCH   1   5
BRANCH   1  18
ATOM     18  N   LIG    1        0.426   1.734  -0.191  0.00  0.00    -0.179 N 
ATOM     19  H   LIG    1        1.001   1.651  -1.024  0.00  0.00    +0.177 HD
ATOM     20  C   LIG    1        0.762   1.021   0.961  0.00  0.00    +0.298 C 
ATOM     21  O   LIG    1        0.095   1.036   1.985  0.00  0.00    -0.265 OA
BRANCH  20  22
ATOM     22  C   LIG    1        1.958   0.231   0.782  0.00  0.00    +0.192 A 
ATOM     23  O   LIG    1        2.595   0.239  -0.435  0.00  0.00    -0.450 OA
ATOM     24  C   LIG    1        3.674  -0.585  -0.330  0.00  0.00    +0.138 A 
ATOM     25  C   LIG    1        3.741  -1.132   0.941  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1        4.790  -2.014   1.222  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1        5.723  -2.295   0.203  0.00  0.00    +0.024 A 
ATOM     28  C   LIG    1        5.665  -1.725  -1.087  0.00  0.00    +0.033 A 
ATOM     29  C   LIG    1        4.589  -0.853  -1.351  0.00  0.00    +0.070 A 
ATOM     30  C   LIG    1        2.635  -0.604   1.652  0.00  0.00    +0.063 A 
BRANCH  28  31
ATOM     31  N   LIG    1        6.609  -2.047  -2.075  0.00  0.00    -0.336 N 
ATOM     32  C   LIG    1        7.890  -2.624  -1.666  0.00  0.00    +0.129 C 
ATOM     33  C   LIG    1        6.637  -1.272  -3.315  0.00  0.00    +0.129 C 
ENDBRANCH  28  31
ENDBRANCH  20  22
ENDBRANCH   1  18
TORSDOF 7