REMARK  Name = BDB046743
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.626  -3.450   0.029  0.00  0.00    +0.154 C 
ATOM      2  N   LIG    1       -0.695  -2.906   0.153  0.00  0.00    -0.295 N 
ATOM      3  C   LIG    1       -1.102  -1.654  -0.324  0.00  0.00    +0.072 A 
ATOM      4  C   LIG    1       -2.447  -1.482   0.013  0.00  0.00    +0.073 A 
ATOM      5  C   LIG    1       -3.143  -0.339  -0.319  0.00  0.00    +0.076 A 
ATOM      6  C   LIG    1       -2.432   0.663  -0.993  0.00  0.00    +0.153 A 
ATOM      7  C   LIG    1       -1.071   0.479  -1.350  0.00  0.00    +0.092 A 
ATOM      8  N   LIG    1       -2.869  -2.631   0.693  0.00  0.00    -0.295 N 
ATOM      9  C   LIG    1       -4.184  -2.845   1.224  0.00  0.00    +0.154 C 
ATOM     10  C   LIG    1       -0.390  -0.693  -1.009  0.00  0.00    +0.056 A 
ATOM     11  C   LIG    1       -1.785  -3.532   0.797  0.00  0.00    +0.330 A 
ATOM     12  O   LIG    1       -1.788  -4.627   1.336  0.00  0.00    -0.246 OA
ENDROOT
BRANCH   7  13
ATOM     13  N   LIG    1       -0.363   1.540  -2.000  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1       -0.936   2.146  -2.592  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        0.623   2.516  -1.020  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        0.078   2.554   0.321  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        0.864   3.731  -1.769  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1        2.147   1.607  -0.992  0.00  0.00    +0.109 A 
ATOM     19  C   LIG    1        2.561   0.978   0.187  0.00  0.00    +0.032 A 
ATOM     20  C   LIG    1        3.745   0.238   0.189  0.00  0.00    -0.042 A 
ATOM     21  C   LIG    1        4.259  -0.436   1.433  0.00  0.00    +0.035 C 
ATOM     22  C   LIG    1        4.808  -1.831   1.124  0.00  0.00    +0.005 C 
ATOM     23  C   LIG    1        5.638  -1.930  -0.165  0.00  0.00    +0.005 C 
ATOM     24  C   LIG    1        5.819  -0.610  -0.917  0.00  0.00    +0.035 C 
ATOM     25  C   LIG    1        4.522   0.154  -0.982  0.00  0.00    -0.044 A 
ATOM     26  C   LIG    1        4.114   0.815  -2.145  0.00  0.00    +0.006 A 
ATOM     27  C   LIG    1        2.922   1.539  -2.154  0.00  0.00    +0.029 A 
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   7  13
BRANCH   6  28
ATOM     28  O   LIG    1       -3.037   1.833  -1.415  0.00  0.00    -0.454 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -3.883   2.457  -0.528  0.00  0.00    +0.129 A 
ATOM     30  C   LIG    1       -3.481   2.811   0.761  0.00  0.00    +0.046 A 
ATOM     31  C   LIG    1       -4.373   3.473   1.605  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -5.656   3.791   1.156  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -6.046   3.456  -0.141  0.00  0.00    +0.004 A 
ATOM     34  C   LIG    1       -5.156   2.795  -0.988  0.00  0.00    +0.046 A 
ENDBRANCH  28  29
ENDBRANCH   6  28
TORSDOF 5