REMARK  Name = BDB042731
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.301  -0.692   0.621  0.00  0.00    +0.087 C 
ATOM      2  C   LIG    1       -1.255   0.103  -0.320  0.00  0.00    +0.092 C 
ATOM      3  C   LIG    1       -2.723  -0.263  -0.050  0.00  0.00    +0.080 A 
ATOM      4  C   LIG    1       -2.998  -1.592   0.514  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -4.325  -1.961   0.718  0.00  0.00    +0.054 A 
ATOM      6  C   LIG    1       -5.383  -0.997   0.387  0.00  0.00    +0.273 A 
ATOM      7  N   LIG    1       -4.964   0.197  -0.148  0.00  0.00    -0.242 N 
ATOM      8  H   LIG    1       -5.678   0.875  -0.395  0.00  0.00    +0.192 HD
ATOM      9  O   LIG    1       -6.564  -1.263   0.576  0.00  0.00    -0.266 OA
ATOM     10  C   LIG    1       -4.636  -3.231   1.200  0.00  0.00    +0.052 A 
ATOM     11  C   LIG    1       -3.601  -4.120   1.446  0.00  0.00    +0.126 A 
ATOM     12  F   LIG    1       -3.882  -5.354   1.885  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -2.270  -3.759   1.235  0.00  0.00    +0.062 A 
ATOM     14  C   LIG    1       -1.948  -2.468   0.800  0.00  0.00    +0.040 A 
ATOM     15  N   LIG    1       -3.673   0.564  -0.383  0.00  0.00    -0.175 NA
ATOM     16  N   LIG    1       -0.610  -2.139   0.530  0.00  0.00    -0.339 N 
ATOM     17  H   LIG    1        0.031  -2.717   1.075  0.00  0.00    +0.146 HD
ENDROOT
BRANCH   1  23
ATOM     18  C   LIG    1        6.189   0.282   0.425  0.00  0.00    +0.109 C 
ATOM     19  C   LIG    1        5.228   0.022  -0.709  0.00  0.00    +0.212 C 
ATOM     20  N   LIG    1        3.874   0.154  -0.424  0.00  0.00    -0.302 N 
ATOM     21  C   LIG    1        2.906  -0.028  -1.499  0.00  0.00    +0.108 C 
ATOM     22  C   LIG    1        1.704  -0.864  -1.053  0.00  0.00    +0.024 C 
ATOM     23  C   LIG    1        1.236  -0.551   0.385  0.00  0.00    +0.013 C 
ATOM     24  C   LIG    1        1.846   0.762   0.897  0.00  0.00    +0.024 C 
ATOM     25  C   LIG    1        3.373   0.689   0.841  0.00  0.00    +0.108 C 
ATOM     26  O   LIG    1        5.652  -0.297  -1.820  0.00  0.00    -0.276 OA
ENDBRANCH   1  23
BRANCH   2  27
ATOM     27  C   LIG    1       -1.039   1.615  -0.339  0.00  0.00    -0.018 A 
ATOM     28  C   LIG    1       -1.266   2.463   0.761  0.00  0.00    +0.045 A 
ATOM     29 CL   LIG    1       -1.816   1.881   2.293  0.00  0.00    -0.083 Cl
ATOM     30  C   LIG    1       -1.044   3.841   0.656  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -0.603   4.397  -0.543  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -0.387   3.578  -1.645  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -0.607   2.202  -1.547  0.00  0.00    +0.006 A 
ENDBRANCH   2  27
TORSDOF 2