REMARK  Name = BDB012345
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.236  -1.460   1.412  0.00  0.00    +0.220 A 
ATOM      2  N   LIG    1        1.364  -1.892   0.698  0.00  0.00    -0.182 N 
ATOM      3  N   LIG    1        1.275  -3.231   0.420  0.00  0.00    -0.170 NA
ATOM      4  C   LIG    1        0.126  -3.623   0.957  0.00  0.00    +0.138 A 
ATOM      5  C   LIG    1       -0.559  -2.577   1.581  0.00  0.00    +0.088 A 
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1        2.510  -1.149   0.231  0.00  0.00    +0.158 A 
ATOM      7  N   LIG    1        3.450  -1.833  -0.487  0.00  0.00    -0.236 NA
ATOM      8  C   LIG    1        4.540  -1.179  -0.938  0.00  0.00    +0.114 A 
ATOM      9  C   LIG    1        4.755   0.165  -0.731  0.00  0.00    +0.035 A 
ATOM     10  C   LIG    1        3.785   0.859  -0.013  0.00  0.00    +0.064 A 
ATOM     11  C   LIG    1        2.657   0.206   0.490  0.00  0.00    +0.063 A 
BRANCH  10  12
ATOM     12  C   LIG    1        3.951   2.297   0.272  0.00  0.00    +0.337 C 
ATOM     13  O   LIG    1        3.781   2.780   1.376  0.00  0.00    -0.245 OA
BRANCH  12  14
ATOM     14  O   LIG    1        4.282   3.009  -0.825  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        4.199   2.523  -1.667  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  10  12
ENDBRANCH   2   6
BRANCH   1  16
ATOM     16  O   LIG    1        0.087  -0.187   1.796  0.00  0.00    -0.471 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -1.226   0.261   2.140  0.00  0.00    +0.269 C 
BRANCH  17  24
ATOM     18  C   LIG    1       -4.554   1.138  -2.567  0.00  0.00    +0.047 C 
ATOM     19  C   LIG    1       -3.699   0.887  -1.362  0.00  0.00    -0.012 A 
ATOM     20  C   LIG    1       -2.437   1.476  -1.258  0.00  0.00    +0.162 A 
ATOM     21  F   LIG    1       -1.981   2.249  -2.256  0.00  0.00    -0.202 F 
ATOM     22  C   LIG    1       -1.644   1.272  -0.133  0.00  0.00    +0.165 A 
ATOM     23  F   LIG    1       -0.437   1.855  -0.067  0.00  0.00    -0.202 F 
ATOM     24  C   LIG    1       -2.091   0.474   0.924  0.00  0.00    +0.028 A 
ATOM     25  C   LIG    1       -3.367  -0.101   0.836  0.00  0.00    +0.010 A 
ATOM     26  C   LIG    1       -4.164   0.105  -0.296  0.00  0.00    +0.007 A 
ENDBRANCH  17  24
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 6