REMARK  Name = BDB012899
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.141  -2.031  -1.214  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -0.308  -0.997  -1.597  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1        0.986  -1.295  -2.189  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        1.670   0.053  -2.448  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1        0.531   1.070  -2.390  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1       -0.523   0.434  -1.494  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1       -0.856  -3.193  -1.510  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -4.151  -1.103   0.675  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -4.442  -2.337   0.251  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -3.341  -2.715  -0.418  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1       -3.301  -3.649  -0.813  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -2.366  -1.754  -0.503  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -2.863  -0.700   0.237  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -5.578   0.954   0.822  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -5.136  -0.338   1.512  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -4.577  -0.038   2.905  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1        2.800   0.368  -1.577  0.00  0.00    -0.307 N 
ATOM     18  H   LIG    1        3.679   0.577  -2.040  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1        2.778   0.400  -0.202  0.00  0.00    +0.247 C 
ATOM     20  O   LIG    1        1.774   0.172   0.462  0.00  0.00    -0.270 OA
BRANCH  19  21
ATOM     21  C   LIG    1        4.054   0.729   0.498  0.00  0.00    +0.072 A 
ATOM     22  C   LIG    1        5.239   1.038  -0.173  0.00  0.00    +0.135 A 
ATOM     23  F   LIG    1        5.291   1.056  -1.515  0.00  0.00    -0.205 F 
ATOM     24  C   LIG    1        6.407   1.341   0.526  0.00  0.00    +0.039 A 
ATOM     25  C   LIG    1        6.403   1.336   1.920  0.00  0.00    +0.003 A 
ATOM     26  C   LIG    1        5.230   1.030   2.608  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1        4.062   0.728   1.903  0.00  0.00    +0.016 A 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4