REMARK  Name = BDB063945
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.371  -4.100   0.769  0.00  0.00    -0.268 OA
ATOM      2  C   LIG    1        1.155  -2.906   0.795  0.00  0.00    +0.269 C 
ATOM      3  C   LIG    1        2.079  -1.779   0.494  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        3.331  -1.984   0.069  0.00  0.00    +0.041 C 
ATOM      5  N   LIG    1        1.426  -0.584   0.714  0.00  0.00    -0.213 NA
ATOM      6  C   LIG    1        0.227  -0.929   1.074  0.00  0.00    +0.188 C 
ATOM      7  N   LIG    1        0.009  -2.260   1.128  0.00  0.00    -0.253 N 
ATOM      8  H   LIG    1       -0.800  -2.732   1.486  0.00  0.00    +0.158 HD
ENDROOT
BRANCH   4   9
ATOM      9  C   LIG    1        4.320  -0.948  -0.270  0.00  0.00    -0.022 A 
ATOM     10  C   LIG    1        4.433   0.244   0.463  0.00  0.00    +0.025 A 
ATOM     11  C   LIG    1        5.424   1.174   0.101  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1        6.306   0.941  -0.956  0.00  0.00    +0.078 A 
ATOM     13  N   LIG    1        7.229   1.947  -1.194  0.00  0.00    -0.247 NA
ATOM     14  C   LIG    1        7.045   2.920  -0.332  0.00  0.00    +0.157 A 
ATOM     15  C   LIG    1        6.196  -0.265  -1.672  0.00  0.00    +0.029 A 
ATOM     16  S   LIG    1        5.783   2.707   0.804  0.00  0.00    -0.075 S 
ATOM     17  C   LIG    1        5.210  -1.197  -1.320  0.00  0.00    +0.010 A 
ENDBRANCH   4   9
BRANCH   6  18
ATOM     18  N   LIG    1       -0.726  -0.015   1.407  0.00  0.00    -0.311 N 
ATOM     19  H   LIG    1       -0.247   0.887   1.449  0.00  0.00    +0.149 HD
BRANCH  18  20
ATOM     20  C   LIG    1       -2.004   0.141   0.701  0.00  0.00    +0.043 C 
ATOM     21  C   LIG    1       -1.783   0.347  -0.813  0.00  0.00    +0.066 C 
ATOM     22  C   LIG    1       -3.132   0.583  -1.508  0.00  0.00    +0.119 C 
ATOM     23  C   LIG    1       -4.046  -0.626  -1.291  0.00  0.00    +0.081 C 
ATOM     24  C   LIG    1       -4.286  -0.810   0.210  0.00  0.00    +0.119 C 
ATOM     25  C   LIG    1       -4.955   0.438   0.785  0.00  0.00    +0.081 C 
ATOM     26  C   LIG    1       -4.038   1.639   0.559  0.00  0.00    +0.119 C 
ATOM     27  F   LIG    1       -4.622   2.750   1.069  0.00  0.00    -0.242 F 
ATOM     28  F   LIG    1       -5.093  -1.881   0.406  0.00  0.00    -0.242 F 
ATOM     29  F   LIG    1       -2.925   0.752  -2.836  0.00  0.00    -0.242 F 
ATOM     30  C   LIG    1       -3.796   1.838  -0.938  0.00  0.00    +0.081 C 
ATOM     31  C   LIG    1       -2.946  -1.061   0.917  0.00  0.00    +0.066 C 
ATOM     32  C   LIG    1       -2.701   1.404   1.269  0.00  0.00    +0.066 C 
ENDBRANCH  18  20
ENDBRANCH   6  18
TORSDOF 3