REMARK  Name = BDB049673
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.343   0.078  -1.447  0.00  0.00    -0.278 N 
ATOM      2  C   LIG    1       -2.595  -0.267  -0.930  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -2.584  -0.959   0.257  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1       -1.690  -1.079   0.697  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -3.630   0.039  -1.520  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -3.680  -1.469   0.985  0.00  0.00    +0.038 A 
ATOM      7  C   LIG    1       -5.010  -1.410   0.556  0.00  0.00    +0.036 A 
ATOM      8  C   LIG    1       -6.053  -1.948   1.337  0.00  0.00    +0.059 A 
ATOM      9  C   LIG    1       -5.745  -2.542   2.566  0.00  0.00    +0.050 A 
ATOM     10  C   LIG    1       -4.423  -2.603   2.986  0.00  0.00    +0.126 A 
ATOM     11  F   LIG    1       -4.133  -3.179   4.160  0.00  0.00    -0.205 F 
ATOM     12  C   LIG    1       -3.395  -2.078   2.212  0.00  0.00    +0.061 A 
BRANCH   8  13
ATOM     13  C   LIG    1       -7.479  -1.853   0.857  0.00  0.00    +0.418 C 
ATOM     14  F   LIG    1       -7.983  -0.594   0.968  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1       -7.624  -2.206  -0.450  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1       -8.333  -2.657   1.552  0.00  0.00    -0.166 F 
ENDBRANCH   8  13
ENDBRANCH   3   6
BRANCH   1  20
ATOM     17  N   LIG    1        1.878  -1.178   1.073  0.00  0.00    -0.302 NA
ATOM     18  C   LIG    1        1.664   0.265   0.975  0.00  0.00    +0.086 C 
ATOM     19  C   LIG    1        0.263   0.568   0.445  0.00  0.00    +0.038 C 
ATOM     20  C   LIG    1       -0.002  -0.184  -0.867  0.00  0.00    +0.080 C 
ATOM     21  C   LIG    1        0.346  -1.677  -0.781  0.00  0.00    +0.038 C 
ATOM     22  C   LIG    1        1.744  -1.878  -0.200  0.00  0.00    +0.086 C 
BRANCH  17  23
ATOM     23  C   LIG    1        3.064  -1.548   1.853  0.00  0.00    +0.085 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.439  -1.755   1.185  0.00  0.00    +0.029 C 
BRANCH  24  25
ATOM     25  C   LIG    1        5.276  -0.568   0.662  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1        4.974  -0.210  -0.791  0.00  0.00    +0.019 C 
BRANCH  25  28
ATOM     27  C   LIG    1        6.659   1.809   1.157  0.00  0.00    +0.084 C 
ATOM     28  S   LIG    1        5.214   0.898   1.760  0.00  0.00    -0.161 S 
ENDBRANCH  25  28
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  17  23
ENDBRANCH   1  20
BRANCH   1  29
ATOM     29  C   LIG    1       -1.350   0.854  -2.695  0.00  0.00    +0.144 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -1.030   2.315  -2.469  0.00  0.00    -0.030 A 
ATOM     31  C   LIG    1        0.185   2.862  -2.908  0.00  0.00    +0.005 A 
ATOM     32  C   LIG    1        0.477   4.208  -2.682  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -0.440   5.021  -2.018  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -1.651   4.490  -1.581  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1       -1.946   3.144  -1.805  0.00  0.00    +0.005 A 
ENDBRANCH  29  30
ENDBRANCH   1  29
TORSDOF 9