REMARK  Name = BDB049874
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.062   1.418  -0.963  0.00  0.00    +0.048 A 
ATOM      2  C   LIG    1       -1.234   0.972  -1.569  0.00  0.00    +0.030 A 
ATOM      3  C   LIG    1       -2.225   0.338  -0.803  0.00  0.00    -0.024 A 
ATOM      4  C   LIG    1       -3.450  -0.214  -1.472  0.00  0.00    +0.046 C 
ATOM      5  C   LIG    1       -4.628  -0.140  -0.527  0.00  0.00    +0.101 C 
ATOM      6  C   LIG    1       -4.312  -0.797   0.796  0.00  0.00    +0.220 C 
ATOM      7  N   LIG    1       -3.045  -0.546   1.321  0.00  0.00    -0.274 N 
ATOM      8  C   LIG    1       -2.758  -1.000   2.674  0.00  0.00    +0.138 C 
ATOM      9  O   LIG    1       -5.182  -1.436   1.389  0.00  0.00    -0.275 OA
ATOM     10  C   LIG    1       -2.034   0.129   0.573  0.00  0.00    +0.039 A 
ATOM     11  C   LIG    1       -0.839   0.567   1.161  0.00  0.00    +0.025 A 
ATOM     12  C   LIG    1        0.141   1.209   0.397  0.00  0.00    +0.026 A 
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1        0.974   2.021  -1.739  0.00  0.00    -0.216 N 
ATOM     14  H   LIG    1        0.627   2.661  -2.455  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        2.047   0.943  -2.506  0.00  0.00    +0.079 S 
ATOM     16  O   LIG    1        1.268  -0.080  -3.174  0.00  0.00    -0.149 OA
ATOM     17  O   LIG    1        2.993   1.750  -3.246  0.00  0.00    -0.149 OA
BRANCH  15  21
ATOM     18  C   LIG    1        5.557  -0.150   1.685  0.00  0.00    +0.051 C 
ATOM     19  C   LIG    1        4.550  -0.323   0.601  0.00  0.00    -0.011 A 
ATOM     20  S   LIG    1        4.036   1.033  -0.309  0.00  0.00    -0.074 S 
ATOM     21  C   LIG    1        2.983   0.083  -1.265  0.00  0.00    +0.146 A 
ATOM     22  C   LIG    1        3.023  -1.246  -0.892  0.00  0.00    +0.037 A 
ATOM     23  C   LIG    1        3.926  -1.481   0.184  0.00  0.00    +0.013 A 
ENDBRANCH  15  21
ENDBRANCH  13  15
ENDBRANCH   1  13
TORSDOF 3