REMARK  Name = BDB045005
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.094   0.881   0.287  0.00  0.00    +0.080 A 
ATOM      2  C   LIG    1       -0.952   2.187   0.782  0.00  0.00    +0.129 A 
ATOM      3  C   LIG    1        0.316   2.748   0.962  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1        1.464   2.015   0.651  0.00  0.00    +0.031 A 
ATOM      5  C   LIG    1        1.349   0.711   0.156  0.00  0.00    +0.068 A 
ATOM      6  C   LIG    1        0.071   0.152  -0.023  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   5   7
ATOM      7  N   LIG    1        2.502  -0.055  -0.167  0.00  0.00    -0.219 N 
ATOM      8  N   LIG    1        2.410  -1.317  -0.646  0.00  0.00    -0.060 NA
ATOM      9  N   LIG    1        3.634  -1.779  -0.856  0.00  0.00    -0.129 NA
ATOM     10  C   LIG    1        4.527  -0.804  -0.507  0.00  0.00    +0.113 A 
ATOM     11  C   LIG    1        3.830   0.299  -0.068  0.00  0.00    +0.144 A 
BRANCH  10  12
ATOM     12  C   LIG    1        5.968  -0.961  -0.607  0.00  0.00    +0.005 A 
ATOM     13  C   LIG    1        6.498  -2.171  -1.083  0.00  0.00    +0.030 A 
ATOM     14  C   LIG    1        7.878  -2.346  -1.187  0.00  0.00    +0.042 A 
ATOM     15 CL   LIG    1        8.511  -3.835  -1.772  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1        8.751  -1.325  -0.820  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        8.240  -0.119  -0.346  0.00  0.00    +0.002 A 
ATOM     18  C   LIG    1        6.857   0.062  -0.240  0.00  0.00    +0.010 A 
ENDBRANCH  10  12
ENDBRANCH   5   7
BRANCH   1  20
ATOM     19  O   LIG    1       -2.408  -0.954  -0.376  0.00  0.00    -0.270 OA
ATOM     20  C   LIG    1       -2.414   0.192   0.060  0.00  0.00    +0.252 C 
ATOM     21  N   LIG    1       -3.544   0.924   0.367  0.00  0.00    -0.281 N 
ATOM     22  H   LIG    1       -3.372   1.861   0.721  0.00  0.00    +0.155 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -4.893   0.536   0.254  0.00  0.00    +0.034 A 
ATOM     24  C   LIG    1       -5.313  -0.711  -0.215  0.00  0.00    +0.035 A 
ATOM     25  C   LIG    1       -6.681  -1.028  -0.302  0.00  0.00    +0.057 A 
ATOM     26  C   LIG    1       -7.630  -0.075   0.097  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1       -7.219   1.171   0.565  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -5.858   1.473   0.641  0.00  0.00    +0.023 A 
BRANCH  25  29
ATOM     29  C   LIG    1       -7.105  -2.387  -0.800  0.00  0.00    +0.417 C 
ATOM     30  F   LIG    1       -6.497  -2.740  -1.966  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -6.824  -3.380   0.089  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1       -8.444  -2.478  -1.042  0.00  0.00    -0.166 F 
ENDBRANCH  25  29
ENDBRANCH  21  23
ENDBRANCH   1  20
BRANCH   2  33
ATOM     33  O   LIG    1       -2.050   2.945   1.101  0.00  0.00    -0.506 OA
ATOM     34  H   LIG    1       -1.753   3.814   1.425  0.00  0.00    +0.292 HD
ENDBRANCH   2  33
TORSDOF 6