REMARK  Name = BDB052899
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.337  -2.501   2.223  0.00  0.00    +0.061 C 
ATOM      2  C   LIG    1       -0.294  -1.690   1.117  0.00  0.00    +0.031 C 
ATOM      3  C   LIG    1       -0.041  -0.168   1.136  0.00  0.00    +0.131 C 
ATOM      4  C   LIG    1       -1.023   0.669   0.281  0.00  0.00    +0.071 C 
ATOM      5  C   LIG    1       -1.608  -0.169  -0.793  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -1.516  -1.539  -0.750  0.00  0.00    +0.152 A 
ATOM      7  N   LIG    1       -2.155  -1.992  -1.869  0.00  0.00    -0.260 N 
ATOM      8  H   LIG    1       -2.306  -2.954  -2.147  0.00  0.00    +0.191 HD
ATOM      9  N   LIG    1       -2.594  -0.997  -2.668  0.00  0.00    -0.180 NA
ATOM     10  C   LIG    1       -2.284   0.115  -1.992  0.00  0.00    +0.140 A 
ATOM     11  N   LIG    1       -0.948  -2.330   0.184  0.00  0.00    -0.237 NA
ENDROOT
BRANCH   4  12
ATOM     12  C   LIG    1       -2.205   1.212   1.073  0.00  0.00    -0.039 A 
ATOM     13  C   LIG    1       -2.438   2.598   1.089  0.00  0.00    +0.004 A 
ATOM     14  C   LIG    1       -3.500   3.138   1.817  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1       -4.346   2.302   2.542  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1       -4.131   0.926   2.538  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1       -3.068   0.384   1.812  0.00  0.00    +0.004 A 
ENDBRANCH   4  12
BRANCH   3  18
ATOM     18  C   LIG    1        1.389   0.138   0.701  0.00  0.00    +0.227 C 
ATOM     19  N   LIG    1        1.724  -0.347  -0.552  0.00  0.00    -0.285 N 
ATOM     20  H   LIG    1        1.021  -0.900  -1.036  0.00  0.00    +0.155 HD
ATOM     21  O   LIG    1        2.124   0.786   1.441  0.00  0.00    -0.275 OA
BRANCH  19  22
ATOM     22  C   LIG    1        2.949  -0.198  -1.235  0.00  0.00    +0.035 A 
ATOM     23  C   LIG    1        3.051  -0.804  -2.496  0.00  0.00    +0.046 A 
ATOM     24  C   LIG    1        4.232  -0.702  -3.236  0.00  0.00    +0.078 A 
ATOM     25 CL   LIG    1        4.329  -1.459  -4.780  0.00  0.00    -0.081 Cl
ATOM     26  C   LIG    1        5.314   0.006  -2.724  0.00  0.00    +0.142 A 
ATOM     27  F   LIG    1        6.455   0.116  -3.418  0.00  0.00    -0.204 F 
ATOM     28  C   LIG    1        5.226   0.613  -1.477  0.00  0.00    +0.041 A 
ATOM     29  C   LIG    1        4.045   0.512  -0.734  0.00  0.00    +0.026 A 
ENDBRANCH  19  22
ENDBRANCH   3  18
TORSDOF 3