REMARK  Name = BDB021944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.449   0.274   0.661  0.00  0.00    -0.275 N 
ATOM      2  C   LIG    1       -1.805  -0.066   0.514  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -2.059  -1.065  -0.397  0.00  0.00    -0.268 N 
ATOM      4  H   LIG    1       -1.297  -1.685  -0.619  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -2.679   0.497   1.170  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1  11
ATOM      6  C   LIG    1        5.528  -0.320  -0.530  0.00  0.00    +0.109 C 
ATOM      7  C   LIG    1        4.518  -1.211   0.147  0.00  0.00    +0.212 C 
ATOM      8  N   LIG    1        3.390  -0.602   0.683  0.00  0.00    -0.302 N 
ATOM      9  C   LIG    1        2.959   0.759   0.384  0.00  0.00    +0.109 C 
ATOM     10  C   LIG    1        1.779   0.731  -0.584  0.00  0.00    +0.041 C 
ATOM     11  C   LIG    1        0.650  -0.252  -0.198  0.00  0.00    +0.081 C 
ATOM     12  C   LIG    1        1.192  -1.599   0.327  0.00  0.00    +0.041 C 
ATOM     13  C   LIG    1        2.362  -1.436   1.290  0.00  0.00    +0.109 C 
ATOM     14  O   LIG    1        4.711  -2.425   0.211  0.00  0.00    -0.276 OA
ENDBRANCH   1  11
BRANCH   3  15
ATOM     15  C   LIG    1       -3.316  -1.521  -0.863  0.00  0.00    +0.049 A 
ATOM     16  C   LIG    1       -3.364  -2.711  -1.615  0.00  0.00    +0.039 A 
ATOM     17 BR   LIG    1       -1.786  -3.710  -1.987  0.00  0.00    -0.048 Br
ATOM     18  C   LIG    1       -4.575  -3.201  -2.112  0.00  0.00    +0.017 A 
ATOM     19  C   LIG    1       -5.756  -2.505  -1.870  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -5.723  -1.321  -1.137  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1       -4.511  -0.830  -0.640  0.00  0.00    +0.024 A 
ENDBRANCH   3  15
BRANCH   1  22
ATOM     22  C   LIG    1       -0.151   1.190   1.768  0.00  0.00    +0.183 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -0.148   2.606   1.311  0.00  0.00    +0.122 A 
ATOM     24  O   LIG    1        1.020   3.298   1.464  0.00  0.00    -0.466 OA
ATOM     25  C   LIG    1        0.801   4.556   1.002  0.00  0.00    +0.195 A 
ATOM     26  C   LIG    1       -0.492   4.686   0.554  0.00  0.00    +0.041 A 
ATOM     27  C   LIG    1       -1.108   3.429   0.757  0.00  0.00    +0.046 A 
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 4