REMARK  Name = BDB061822
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.406   0.179   0.889  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1        0.071  -0.916   1.625  0.00  0.00    +0.041 A 
ATOM      3  C   LIG    1        1.215  -1.525   1.164  0.00  0.00    +0.068 A 
ATOM      4  N   LIG    1        1.898  -2.615   1.691  0.00  0.00    -0.306 N 
ATOM      5  H   LIG    1        1.666  -3.138   2.519  0.00  0.00    +0.170 HD
ATOM      6  C   LIG    1        3.025  -2.874   0.895  0.00  0.00    +0.328 A 
ATOM      7  N   LIG    1        3.006  -1.927  -0.146  0.00  0.00    -0.288 N 
ATOM      8  O   LIG    1        3.848  -3.752   1.093  0.00  0.00    -0.247 OA
ATOM      9  C   LIG    1        1.896  -1.089   0.026  0.00  0.00    +0.070 A 
ATOM     10  C   LIG    1        1.454  -0.007  -0.704  0.00  0.00    +0.029 A 
ATOM     11  C   LIG    1        0.290   0.635  -0.260  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1  13
ATOM     12  O   LIG    1       -1.951   0.784   2.559  0.00  0.00    -0.270 OA
ATOM     13  C   LIG    1       -1.643   0.852   1.375  0.00  0.00    +0.244 C 
ATOM     14  N   LIG    1       -2.402   1.500   0.425  0.00  0.00    -0.307 N 
ATOM     15  H   LIG    1       -2.209   1.344  -0.557  0.00  0.00    +0.149 HD
BRANCH  14  16
ATOM     16  C   LIG    1       -3.688   2.071   0.755  0.00  0.00    +0.140 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -4.801   1.079   0.498  0.00  0.00    -0.019 A 
ATOM     18  C   LIG    1       -5.302   0.825  -0.801  0.00  0.00    +0.059 A 
ATOM     19  C   LIG    1       -6.335  -0.118  -0.963  0.00  0.00    +0.013 A 
ATOM     20  C   LIG    1       -6.852  -0.810   0.132  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1       -6.342  -0.576   1.404  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1       -5.323   0.358   1.586  0.00  0.00    +0.006 A 
BRANCH  18  23
ATOM     23  C   LIG    1       -4.752   1.540  -2.013  0.00  0.00    +0.418 C 
ATOM     24  F   LIG    1       -4.992   2.880  -1.986  0.00  0.00    -0.166 F 
ATOM     25  F   LIG    1       -3.397   1.408  -2.130  0.00  0.00    -0.166 F 
ATOM     26  F   LIG    1       -5.263   1.095  -3.196  0.00  0.00    -0.166 F 
ENDBRANCH  18  23
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH   1  13
BRANCH   7  27
ATOM     27  C   LIG    1        4.014  -1.811  -1.167  0.00  0.00    +0.162 C 
BRANCH  27  28
ATOM     28  C   LIG    1        5.021  -0.723  -0.876  0.00  0.00    -0.026 A 
ATOM     29  C   LIG    1        5.112   0.408  -1.701  0.00  0.00    +0.025 A 
ATOM     30  C   LIG    1        6.041   1.411  -1.418  0.00  0.00    +0.041 A 
ATOM     31 CL   LIG    1        6.133   2.796  -2.436  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1        6.891   1.301  -0.321  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1        6.814   0.178   0.502  0.00  0.00    +0.002 A 
ATOM     34  C   LIG    1        5.886  -0.828   0.225  0.00  0.00    +0.005 A 
ENDBRANCH  27  28
ENDBRANCH   7  27
TORSDOF 6