REMARK  Name = BDB039583
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.840  -0.553   0.174  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        1.317  -1.938   0.162  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.121  -2.097  -0.809  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.996  -1.144  -0.618  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.500   0.165  -0.120  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        0.976   0.450  -0.477  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.998  -0.186   0.049  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.442  -0.857   1.081  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        4.084  -0.948   1.121  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        3.550  -1.647   2.340  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.228  -0.411   0.132  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        3.864   0.289  -0.905  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        5.253   0.405  -0.957  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.443   1.359  -0.244  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.023   1.126  -0.339  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.412   1.932  -0.313  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.495  -0.102   0.038  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.191  -1.059   0.356  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -2.030  -1.699   0.268  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.294  -0.863   0.290  0.00  0.00    -0.029 A 
ATOM     21  C   LIG    1       -4.011  -0.629  -0.894  0.00  0.00    +0.031 A 
ATOM     22  C   LIG    1       -5.177   0.142  -0.874  0.00  0.00    +0.053 A 
ATOM     23  N   LIG    1       -5.864   0.360  -2.084  0.00  0.00    -0.321 N 
ATOM     24  H   LIG    1       -5.520  -0.032  -2.950  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -7.023   1.106  -2.189  0.00  0.00    +0.264 A 
ATOM     26  C   LIG    1       -7.494   1.659  -0.935  0.00  0.00    +0.084 A 
ATOM     27  C   LIG    1       -6.878   1.491   0.292  0.00  0.00    +0.006 A 
ATOM     28  C   LIG    1       -7.596   2.164   1.327  0.00  0.00    +0.017 A 
ATOM     29  C   LIG    1       -8.717   2.809   0.848  0.00  0.00    +0.046 A 
ATOM     30  S   LIG    1       -8.904   2.607  -0.840  0.00  0.00    -0.091 S 
ATOM     31  O   LIG    1       -7.556   1.247  -3.287  0.00  0.00    -0.267 OA
ATOM     32  C   LIG    1       -5.655   0.693   0.332  0.00  0.00    +0.042 A 
ATOM     33  C   LIG    1       -4.936   0.450   1.504  0.00  0.00    +0.133 A 
ATOM     34  F   LIG    1       -5.338   0.948   2.682  0.00  0.00    -0.205 F 
ATOM     35  C   LIG    1       -3.770  -0.318   1.489  0.00  0.00    +0.044 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4