REMARK  Name = BDB046731
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.262   1.226   3.081  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1       -0.007   0.459   3.701  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   8
ATOM      3  C   LIG    1       -4.787   0.793  -1.757  0.00  0.00    +0.154 C 
ATOM      4  N   LIG    1       -3.817   0.042  -1.014  0.00  0.00    -0.295 N 
ATOM      5  C   LIG    1       -3.027   0.546   0.026  0.00  0.00    +0.070 A 
ATOM      6  C   LIG    1       -2.206  -0.489   0.481  0.00  0.00    +0.071 A 
ATOM      7  C   LIG    1       -1.299  -0.306   1.504  0.00  0.00    +0.052 A 
ATOM      8  C   LIG    1       -1.230   0.971   2.068  0.00  0.00    +0.050 A 
ATOM      9  C   LIG    1       -2.056   2.018   1.608  0.00  0.00    +0.026 A 
ATOM     10  N   LIG    1       -2.489  -1.629  -0.282  0.00  0.00    -0.295 N 
ATOM     11  C   LIG    1       -1.841  -2.901  -0.148  0.00  0.00    +0.154 C 
ATOM     12  C   LIG    1       -2.975   1.809   0.573  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1       -3.492  -1.315  -1.226  0.00  0.00    +0.330 A 
ATOM     14  O   LIG    1       -3.975  -2.066  -2.059  0.00  0.00    -0.246 OA
ENDBRANCH   1   8
BRANCH   1  15
ATOM     15  S   LIG    1        1.081   2.183   2.697  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        2.015   2.019   3.791  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        0.631   3.495   2.282  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1        1.765   1.352   1.279  0.00  0.00    +0.109 A 
ATOM     19  C   LIG    1        2.626   0.266   1.476  0.00  0.00    +0.032 A 
ATOM     20  C   LIG    1        3.131  -0.367   0.354  0.00  0.00    -0.042 A 
ATOM     21  C   LIG    1        4.028  -1.564   0.295  0.00  0.00    +0.036 C 
ATOM     22  C   LIG    1        4.533  -1.488  -1.154  0.00  0.00    +0.009 C 
ATOM     23  C   LIG    1        3.424  -0.810  -1.972  0.00  0.00    +0.036 C 
ATOM     24  C   LIG    1        2.790   0.063  -0.934  0.00  0.00    -0.044 A 
ATOM     25  C   LIG    1        1.943   1.142  -1.134  0.00  0.00    +0.006 A 
ATOM     26  C   LIG    1        1.436   1.802  -0.014  0.00  0.00    +0.029 A 
ENDBRANCH  15  18
ENDBRANCH   1  15
TORSDOF 3