REMARK  Name = BDB040574
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.568  -2.024   1.430  0.00  0.00    +0.225 C 
ATOM      2  N   LIG    1        1.378  -1.353   1.373  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1        1.005  -1.230   2.309  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        2.889  -2.471   2.536  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1        4.665  -3.108   0.574  0.00  0.00    +0.027 C 
ATOM      6  C   LIG    1        3.396  -2.327   0.157  0.00  0.00    +0.085 C 
ATOM      7  C   LIG    1        2.545  -3.260  -0.731  0.00  0.00    +0.027 C 
BRANCH   6   8
ATOM      8  C   LIG    1        3.881  -1.065  -0.546  0.00  0.00    +0.078 A 
ATOM      9  N   LIG    1        4.104   0.026   0.221  0.00  0.00    -0.150 NA
ATOM     10  N   LIG    1        4.544   1.201  -0.334  0.00  0.00    -0.111 NA
ATOM     11  C   LIG    1        4.788   1.268  -1.652  0.00  0.00    +0.242 A 
ATOM     12  C   LIG    1        4.600   0.177  -2.475  0.00  0.00    +0.071 A 
ATOM     13  C   LIG    1        4.140  -1.011  -1.912  0.00  0.00    +0.031 A 
BRANCH  11  14
ATOM     14  O   LIG    1        5.235   2.423  -2.241  0.00  0.00    -0.387 OA
BRANCH  14  15
ATOM     15  C   LIG    1        5.367   3.494  -1.326  0.00  0.00    +0.576 C 
ATOM     16  F   LIG    1        4.184   3.816  -0.763  0.00  0.00    -0.133 F 
ATOM     17  F   LIG    1        5.792   4.577  -2.021  0.00  0.00    -0.133 F 
ATOM     18  F   LIG    1        6.290   3.232  -0.379  0.00  0.00    -0.133 F 
ENDBRANCH  14  15
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  C   LIG    1        0.954  -0.363   0.406  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -0.530  -0.129   0.504  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1       -1.038   1.064   1.021  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1       -2.421   1.276   1.123  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1       -2.900   2.821   1.742  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1       -3.349   0.289   0.720  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -2.817  -0.903   0.186  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1       -3.816  -2.186  -0.413  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -1.433  -1.109   0.087  0.00  0.00    +0.025 A 
BRANCH  24  28
ATOM     28  C   LIG    1       -4.859   0.486   0.836  0.00  0.00    +0.108 C 
ATOM     29  C   LIG    1       -5.319   0.891   2.234  0.00  0.00    +0.227 C 
ATOM     30  O   LIG    1       -4.809   0.454   3.263  0.00  0.00    -0.275 OA
ATOM     31  N   LIG    1       -6.413   1.721   2.302  0.00  0.00    -0.256 N 
ATOM     32  H   LIG    1       -6.717   1.970   3.233  0.00  0.00    +0.157 HD
ATOM     33  C   LIG    1       -7.267   2.068   1.286  0.00  0.00    +0.219 C 
ATOM     34  O   LIG    1       -8.315   2.665   1.514  0.00  0.00    -0.275 OA
ATOM     35  C   LIG    1       -6.894   1.598  -0.098  0.00  0.00    +0.097 C 
ATOM     36  C   LIG    1       -5.388   1.442  -0.240  0.00  0.00    +0.027 C 
ENDBRANCH  24  28
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 7