REMARK  Name = BDB039776
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.513   0.622   0.304  0.00  0.00    +0.079 S 
ATOM      2  O   LIG    1       -3.116   0.125  -0.913  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.749   1.950   0.825  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -2.192  -1.712   1.771  0.00  0.00    +0.148 A 
ATOM      5  C   LIG    1       -2.967  -0.557   1.572  0.00  0.00    +0.158 A 
ATOM      6  C   LIG    1       -4.109  -0.331   2.373  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1       -4.383  -1.249   3.410  0.00  0.00    +0.011 A 
ATOM      8  C   LIG    1       -3.571  -2.359   3.640  0.00  0.00    +0.004 A 
ATOM      9  C   LIG    1       -2.477  -2.592   2.818  0.00  0.00    +0.048 A 
BRANCH   6  10
ATOM     10  C   LIG    1       -5.069   0.764   2.168  0.00  0.00    -0.016 A 
ATOM     11  C   LIG    1       -5.925   0.770   1.054  0.00  0.00    +0.008 A 
ATOM     12  C   LIG    1       -6.853   1.798   0.871  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -6.943   2.830   1.801  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -6.106   2.838   2.915  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -5.178   1.810   3.098  0.00  0.00    +0.008 A 
ENDBRANCH   6  10
BRANCH   4  16
ATOM     16  O   LIG    1       -1.103  -1.989   0.982  0.00  0.00    -0.490 OA
BRANCH  16  18
ATOM     17  C   LIG    1       -0.324  -3.074  -1.001  0.00  0.00    +0.048 C 
ATOM     18  C   LIG    1       -1.407  -3.054   0.062  0.00  0.00    +0.226 C 
ENDBRANCH  16  18
ENDBRANCH   4  16
ENDBRANCH   1   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.861   0.478   0.170  0.00  0.00    -0.179 N 
ATOM     20  H   LIG    1       -0.464  -0.323   0.648  0.00  0.00    +0.177 HD
ATOM     21  C   LIG    1       -0.126   1.154  -0.813  0.00  0.00    +0.298 C 
ATOM     22  O   LIG    1       -0.624   1.978  -1.565  0.00  0.00    -0.265 OA
BRANCH  21  23
ATOM     23  C   LIG    1        1.272   0.761  -0.843  0.00  0.00    +0.192 A 
ATOM     24  O   LIG    1        2.049   1.248  -1.863  0.00  0.00    -0.450 OA
ATOM     25  C   LIG    1        3.305   0.754  -1.702  0.00  0.00    +0.138 A 
ATOM     26  C   LIG    1        3.362  -0.052  -0.578  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1        4.586  -0.652  -0.254  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        5.694  -0.398  -1.083  0.00  0.00    +0.024 A 
ATOM     29  C   LIG    1        5.631   0.438  -2.218  0.00  0.00    +0.033 A 
ATOM     30  C   LIG    1        4.390   1.016  -2.540  0.00  0.00    +0.070 A 
ATOM     31  C   LIG    1        2.054  -0.044  -0.028  0.00  0.00    +0.063 A 
BRANCH  29  32
ATOM     32  N   LIG    1        6.788   0.633  -2.999  0.00  0.00    -0.336 N 
ATOM     33  C   LIG    1        7.947   1.125  -2.244  0.00  0.00    +0.129 C 
ATOM     34  C   LIG    1        6.630   1.248  -4.318  0.00  0.00    +0.129 C 
ENDBRANCH  29  32
ENDBRANCH  21  23
ENDBRANCH   1  19
TORSDOF 7