REMARK  Name = BDB054535
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.250  -0.510   0.490  0.00  0.00    +0.103 C 
ATOM      2  C   LIG    1       -1.043  -1.495   0.400  0.00  0.00    +0.109 C 
ATOM      3  C   LIG    1       -1.362  -2.769   1.199  0.00  0.00    +0.095 C 
ATOM      4  N   LIG    1       -2.497  -3.522   0.643  0.00  0.00    -0.315 NA
ATOM      5  H   LIG    1       -2.946  -4.044   1.398  0.00  0.00    +0.122 HD
ATOM      6  C   LIG    1       -3.473  -2.700  -0.065  0.00  0.00    +0.084 C 
ATOM      7  C   LIG    1       -3.596  -1.288   0.499  0.00  0.00    +0.055 C 
ENDROOT
BRANCH   1   8
ATOM      8  C   LIG    1       -2.158   0.548  -0.623  0.00  0.00    -0.012 A 
ATOM      9  C   LIG    1       -1.536   1.790  -0.376  0.00  0.00    +0.047 A 
ATOM     10  C   LIG    1       -1.410   2.740  -1.388  0.00  0.00    +0.159 A 
ATOM     11  F   LIG    1       -0.812   3.908  -1.120  0.00  0.00    -0.202 F 
ATOM     12  C   LIG    1       -1.890   2.475  -2.661  0.00  0.00    +0.158 A 
ATOM     13  F   LIG    1       -1.768   3.387  -3.635  0.00  0.00    -0.202 F 
ATOM     14  C   LIG    1       -2.496   1.256  -2.938  0.00  0.00    +0.041 A 
ATOM     15  C   LIG    1       -2.624   0.297  -1.928  0.00  0.00    +0.009 A 
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  C   LIG    1        0.260  -0.891   0.822  0.00  0.00    +0.159 A 
ATOM     17  C   LIG    1        1.349  -0.397   0.153  0.00  0.00    +0.088 A 
ATOM     18 BR   LIG    1        1.604  -0.262  -1.696  0.00  0.00    -0.044 Br
ATOM     19  C   LIG    1        2.251   0.027   1.156  0.00  0.00    +0.129 A 
ATOM     20  N   LIG    1        1.723  -0.184   2.372  0.00  0.00    -0.077 NA
ATOM     21  O   LIG    1        0.487  -0.767   2.160  0.00  0.00    -0.357 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.559   0.649   1.013  0.00  0.00    +0.024 A 
ATOM     23  C   LIG    1        4.698  -0.071   0.608  0.00  0.00    +0.069 A 
ATOM     24 CL   LIG    1        4.595  -1.777   0.291  0.00  0.00    -0.081 Cl
ATOM     25  C   LIG    1        5.924   0.601   0.478  0.00  0.00    +0.060 A 
ATOM     26 CL   LIG    1        7.376  -0.198  -0.021  0.00  0.00    -0.082 Cl
ATOM     27  C   LIG    1        6.014   1.970   0.753  0.00  0.00    +0.021 A 
ATOM     28  C   LIG    1        4.888   2.680   1.164  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1        3.667   2.022   1.295  0.00  0.00    +0.012 A 
ENDBRANCH  19  22
ENDBRANCH   2  16
BRANCH   1  30
ATOM     30  O   LIG    1       -2.236   0.177   1.758  0.00  0.00    -0.383 OA
ATOM     31  H   LIG    1       -2.958   0.830   1.748  0.00  0.00    +0.211 HD
ENDBRANCH   1  30
TORSDOF 4