REMARK  Name = BDB016547
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.583   0.568   1.103  0.00  0.00    -0.307 N 
ATOM      2  C   LIG    1        0.510   1.430   0.870  0.00  0.00    +0.260 A 
ATOM      3  O   LIG    1        0.390   2.533   1.395  0.00  0.00    -0.267 OA
ATOM      4  C   LIG    1       -0.547   0.945  -0.057  0.00  0.00    +0.049 A 
ATOM      5  C   LIG    1       -0.452  -0.340  -0.620  0.00  0.00    -0.001 A 
ATOM      6  C   LIG    1       -1.466  -0.759  -1.496  0.00  0.00    +0.011 A 
ATOM      7  C   LIG    1       -2.554   0.071  -1.789  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1       -2.639   1.333  -1.202  0.00  0.00    +0.106 A 
ATOM      9  C   LIG    1        0.716  -1.180  -0.295  0.00  0.00    +0.042 A 
ATOM     10  C   LIG    1       -1.630   1.786  -0.351  0.00  0.00    +0.042 A 
ATOM     11  C   LIG    1        1.648  -0.699   0.543  0.00  0.00    +0.101 A 
ENDROOT
BRANCH   8  12
ATOM     12  S   LIG    1       -4.004   2.404  -1.577  0.00  0.00    +0.059 S 
ATOM     13  O   LIG    1       -4.750   1.820  -2.671  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1       -3.476   3.749  -1.662  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  N   LIG    1       -4.946   2.352  -0.184  0.00  0.00    -0.184 NA
ATOM     16  H   LIG    1       -4.788   3.149   0.432  0.00  0.00    +0.149 HD
BRANCH  15  17
ATOM     17  C   LIG    1       -5.370   1.078   0.417  0.00  0.00    +0.037 C 
ATOM     18  C   LIG    1       -5.768   1.102   1.879  0.00  0.00    +0.025 C 
ATOM     19  C   LIG    1       -4.510   0.406   1.461  0.00  0.00    +0.025 C 
ATOM     20  C   LIG    1       -6.214   0.208  -0.483  0.00  0.00    +0.029 C 
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   8  12
BRANCH   9  21
ATOM     21  C   LIG    1        0.904  -2.569  -0.811  0.00  0.00    +0.168 C 
ATOM     22  O   LIG    1       -0.011  -3.382  -0.849  0.00  0.00    -0.292 OA
BRANCH  21  23
ATOM     23  C   LIG    1        2.278  -2.928  -1.277  0.00  0.00    +0.060 C 
ATOM     24  C   LIG    1        2.551  -4.279  -1.898  0.00  0.00    +0.012 C 
ATOM     25  C   LIG    1        3.072  -3.971  -0.525  0.00  0.00    +0.012 C 
ENDBRANCH  21  23
ENDBRANCH   9  21
BRANCH   1  26
ATOM     26  C   LIG    1        2.658   1.025   1.990  0.00  0.00    +0.201 C 
BRANCH  26  31
ATOM     27  C   LIG    1        7.413   0.814   0.130  0.00  0.00    +0.069 C 
ATOM     28  C   LIG    1        5.980   1.052   0.411  0.00  0.00    +0.081 A 
ATOM     29  N   LIG    1        5.245   1.790  -0.429  0.00  0.00    -0.083 NA
ATOM     30  O   LIG    1        3.976   1.835   0.120  0.00  0.00    -0.358 OA
ATOM     31  C   LIG    1        3.953   1.106   1.268  0.00  0.00    +0.157 A 
ATOM     32  C   LIG    1        5.207   0.593   1.500  0.00  0.00    +0.072 A 
ENDBRANCH  26  31
ENDBRANCH   1  26
TORSDOF 7