REMARK  Name = BDB042821
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -3.354  -3.598  -1.584  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1       -2.611  -2.653  -1.346  0.00  0.00    +0.273 A 
ATOM      3  C   LIG    1       -1.887  -2.561  -0.071  0.00  0.00    +0.054 A 
ATOM      4  C   LIG    1       -1.048  -1.472   0.140  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -0.303  -1.337   1.317  0.00  0.00    +0.040 A 
ATOM      6  N   LIG    1        0.513  -0.227   1.547  0.00  0.00    -0.339 N 
ATOM      7  H   LIG    1        1.190  -0.348   2.298  0.00  0.00    +0.146 HD
ATOM      8  C   LIG    1        1.030   0.469   0.352  0.00  0.00    +0.089 C 
ATOM      9  C   LIG    1       -0.124   0.799  -0.632  0.00  0.00    +0.092 C 
ATOM     10  C   LIG    1       -0.489  -2.293   2.320  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -1.337  -3.381   2.108  0.00  0.00    +0.126 A 
ATOM     12  F   LIG    1       -1.483  -4.294   3.077  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -0.977  -0.438  -0.903  0.00  0.00    +0.080 A 
ATOM     14  N   LIG    1       -1.618  -0.528  -2.031  0.00  0.00    -0.175 NA
ATOM     15  C   LIG    1       -2.033  -3.534   0.917  0.00  0.00    +0.052 A 
ATOM     16  N   LIG    1       -2.397  -1.629  -2.239  0.00  0.00    -0.242 N 
ATOM     17  H   LIG    1       -2.898  -1.667  -3.121  0.00  0.00    +0.192 HD
ENDROOT
BRANCH   9  18
ATOM     18  C   LIG    1       -0.936   2.017  -0.176  0.00  0.00    -0.018 A 
ATOM     19  C   LIG    1       -0.536   3.329  -0.503  0.00  0.00    +0.045 A 
ATOM     20 CL   LIG    1        0.889   3.656  -1.429  0.00  0.00    -0.083 Cl
ATOM     21  C   LIG    1       -1.276   4.437  -0.074  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -2.421   4.262   0.697  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1       -2.825   2.978   1.045  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -2.089   1.869   0.618  0.00  0.00    +0.006 A 
ENDBRANCH   9  18
BRANCH   8  25
ATOM     25  C   LIG    1        2.167  -0.351  -0.299  0.00  0.00    +0.038 C 
ATOM     26  C   LIG    1        3.349  -0.597   0.629  0.00  0.00    +0.165 C 
ATOM     27  O   LIG    1        4.486  -0.852  -0.205  0.00  0.00    -0.379 OA
ATOM     28  C   LIG    1        4.167  -0.452  -1.544  0.00  0.00    +0.160 C 
ATOM     29  C   LIG    1        2.867   0.320  -1.468  0.00  0.00    +0.035 C 
ENDBRANCH   8  25
TORSDOF 2