REMARK  Name = BDB039858
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.512   1.341   1.877  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.220   0.703   1.142  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.453   2.160   2.470  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.221   2.944   3.376  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.754   1.969   1.869  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.893   1.071   0.839  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.200   1.095   0.458  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.911   1.999   1.229  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        5.275   2.158   0.965  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.855   1.388  -0.064  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.135   0.454  -0.840  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.758   0.325  -0.565  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        2.976   2.558   2.137  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.749  -0.279  -1.867  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.046  -1.425  -2.442  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.210  -0.348  -1.917  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.116   1.389   2.272  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -2.660   2.699   1.997  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.262   0.757   3.566  0.00  0.00    -0.150 OA
BRANCH  17  22
ATOM     20  C   LIG    1       -3.937  -1.862   0.652  0.00  0.00    -0.043 A 
ATOM     21  C   LIG    1       -3.385  -0.916   1.526  0.00  0.00    +0.033 A 
ATOM     22  C   LIG    1       -2.796   0.269   1.043  0.00  0.00    +0.112 A 
ATOM     23  C   LIG    1       -2.747   0.540  -0.342  0.00  0.00    -0.018 A 
ATOM     24  C   LIG    1       -3.313  -0.420  -1.204  0.00  0.00    +0.006 A 
ATOM     25  C   LIG    1       -3.893  -1.597  -0.719  0.00  0.00    +0.004 A 
BRANCH  20  27
ATOM     26  C   LIG    1       -3.842  -4.381   0.709  0.00  0.00    +0.012 C 
ATOM     27  C   LIG    1       -4.568  -3.127   1.204  0.00  0.00    +0.013 C 
ATOM     28  C   LIG    1       -6.062  -3.198   0.880  0.00  0.00    +0.012 C 
ENDBRANCH  20  27
BRANCH  23  29
ATOM     29  C   LIG    1       -2.144   1.800  -0.955  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -1.023   1.473  -1.948  0.00  0.00    +0.012 C 
ATOM     31  C   LIG    1       -3.221   2.667  -1.615  0.00  0.00    +0.012 C 
ENDBRANCH  23  29
ENDBRANCH  17  22
ENDBRANCH   1  17
TORSDOF 6