REMARK  Name = BDB045089
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.043  -1.387  -0.184  0.00  0.00    -0.292 OA
ATOM      2  C   LIG    1       -0.548  -0.840  -1.116  0.00  0.00    +0.162 C 
ATOM      3  C   LIG    1       -1.760  -0.007  -0.866  0.00  0.00    +0.028 C 
ATOM      4  C   LIG    1       -2.192   0.168   0.604  0.00  0.00    +0.142 C 
ATOM      5  C   LIG    1       -3.551   0.834   0.654  0.00  0.00    +0.099 A 
ATOM      6  C   LIG    1       -4.182   1.334  -0.499  0.00  0.00    +0.073 A 
ATOM      7  N   LIG    1       -3.631   1.229  -1.721  0.00  0.00    -0.315 N 
ATOM      8  H   LIG    1       -4.100   1.575  -2.554  0.00  0.00    +0.152 HD
ATOM      9  C   LIG    1       -5.369   1.865  -0.092  0.00  0.00    +0.128 A 
ATOM     10  N   LIG    1       -5.403   1.647   1.260  0.00  0.00    -0.283 N 
ATOM     11  H   LIG    1       -6.134   1.906   1.915  0.00  0.00    +0.188 HD
ATOM     12  N   LIG    1       -4.319   0.998   1.742  0.00  0.00    -0.176 NA
ATOM     13  C   LIG    1       -2.443   0.523  -1.914  0.00  0.00    +0.016 C 
ATOM     14  C   LIG    1       -1.967   0.398  -3.341  0.00  0.00    +0.051 C 
ATOM     15  C   LIG    1       -0.472   0.119  -3.426  0.00  0.00    +0.014 C 
ATOM     16  C   LIG    1       -0.093  -1.055  -2.542  0.00  0.00    +0.080 C 
ENDROOT
BRANCH   4  17
ATOM     17  C   LIG    1       -1.201   0.911   1.472  0.00  0.00    +0.120 A 
ATOM     18  O   LIG    1       -0.031   1.313   0.892  0.00  0.00    -0.452 OA
ATOM     19  C   LIG    1        0.747   1.879   1.858  0.00  0.00    +0.169 A 
ATOM     20  C   LIG    1        0.055   1.894   3.051  0.00  0.00    +0.057 A 
ATOM     21  C   LIG    1       -1.189   1.262   2.809  0.00  0.00    +0.047 A 
BRANCH  19  22
ATOM     22  S   LIG    1        2.359   2.435   1.521  0.00  0.00    -0.014 S 
BRANCH  22  23
ATOM     23  C   LIG    1        3.158   0.905   1.348  0.00  0.00    +0.175 A 
ATOM     24  N   LIG    1        2.529  -0.244   0.949  0.00  0.00    -0.333 N 
ATOM     25  H   LIG    1        1.546  -0.350   0.724  0.00  0.00    +0.168 HD
ATOM     26  C   LIG    1        3.468  -1.244   0.906  0.00  0.00    +0.067 A 
ATOM     27  C   LIG    1        4.652  -0.618   1.277  0.00  0.00    +0.090 A 
ATOM     28  C   LIG    1        5.833  -1.373   1.335  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1        5.776  -2.736   1.015  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        4.568  -3.336   0.647  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        3.380  -2.599   0.583  0.00  0.00    +0.028 A 
ATOM     32  N   LIG    1        4.445   0.714   1.540  0.00  0.00    -0.222 NA
ENDBRANCH  22  23
ENDBRANCH  19  22
ENDBRANCH   4  17
TORSDOF 3