REMARK  Name = BDB020577
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.416  -0.119   1.111  0.00  0.00    +0.097 A 
ATOM      2  C   LIG    1       -1.342  -1.137   1.141  0.00  0.00    +0.064 A 
ATOM      3  C   LIG    1       -1.367  -2.498   1.712  0.00  0.00    +0.163 C 
ATOM      4  N   LIG    1       -2.143  -3.361   0.829  0.00  0.00    -0.297 N 
ATOM      5  C   LIG    1       -3.328  -2.924   0.241  0.00  0.00    +0.238 C 
ATOM      6  C   LIG    1       -3.651  -1.431   0.342  0.00  0.00    +0.171 C 
ATOM      7  C   LIG    1       -4.578  -1.205   1.535  0.00  0.00    +0.041 C 
ATOM      8  O   LIG    1       -4.123  -3.691  -0.306  0.00  0.00    -0.273 OA
ATOM      9  C   LIG    1       -1.878  -4.786   0.902  0.00  0.00    +0.132 C 
ATOM     10  N   LIG    1       -2.431  -0.649   0.459  0.00  0.00    -0.318 N 
ATOM     11  C   LIG    1       -2.100   0.580  -0.059  0.00  0.00    +0.115 A 
ATOM     12  N   LIG    1       -0.896   0.926   0.363  0.00  0.00    -0.232 NA
ENDROOT
BRANCH   1  22
ATOM     13  C   LIG    1        4.382   0.915  -0.440  0.00  0.00    +0.080 A 
ATOM     14  N   LIG    1        3.197   0.920  -1.088  0.00  0.00    -0.254 NA
ATOM     15  C   LIG    1        2.086   0.597  -0.377  0.00  0.00    +0.120 A 
ATOM     16  C   LIG    1        2.066   0.243   0.981  0.00  0.00    +0.012 A 
ATOM     17  C   LIG    1        3.323   0.241   1.626  0.00  0.00    -0.014 A 
ATOM     18  C   LIG    1        3.411  -0.105   2.984  0.00  0.00    +0.011 A 
ATOM     19  C   LIG    1        2.272  -0.452   3.704  0.00  0.00    +0.039 A 
ATOM     20  C   LIG    1        1.034  -0.455   3.074  0.00  0.00    +0.133 A 
ATOM     21  F   LIG    1       -0.039  -0.795   3.805  0.00  0.00    -0.205 F 
ATOM     22  C   LIG    1        0.902  -0.116   1.721  0.00  0.00    +0.046 A 
ATOM     23  C   LIG    1        4.479   0.584   0.907  0.00  0.00    +0.037 A 
BRANCH  13  27
ATOM     24  C   LIG    1        9.131   2.056  -2.527  0.00  0.00    +0.073 C 
ATOM     25  C   LIG    1        7.684   1.813  -2.281  0.00  0.00    +0.076 A 
ATOM     26  S   LIG    1        7.146   1.327  -0.726  0.00  0.00    -0.071 S 
ATOM     27  C   LIG    1        5.520   1.284  -1.290  0.00  0.00    +0.057 A 
ATOM     28  C   LIG    1        5.518   1.645  -2.628  0.00  0.00    +0.128 A 
ATOM     29  N   LIG    1        6.745   1.944  -3.191  0.00  0.00    -0.252 NA
ENDBRANCH  13  27
ENDBRANCH   1  22
BRANCH  11  30
ATOM     30  C   LIG    1       -2.915   1.428  -0.998  0.00  0.00    +0.060 C 
ATOM     31  C   LIG    1       -4.271   1.855  -0.446  0.00  0.00    +0.039 C 
ATOM     32  C   LIG    1       -4.953   2.824  -1.412  0.00  0.00    +0.160 C 
ATOM     33  O   LIG    1       -4.612   2.604  -2.782  0.00  0.00    -0.380 OA
ATOM     34  C   LIG    1       -4.332   1.242  -3.085  0.00  0.00    +0.160 C 
ATOM     35  C   LIG    1       -3.044   0.806  -2.395  0.00  0.00    +0.039 C 
ENDBRANCH  11  30
TORSDOF 3