REMARK  Name = BDB016971
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.140  -0.441  -1.022  0.00  0.00    -0.328 N 
ATOM      2  C   LIG    1        0.047   0.202  -0.727  0.00  0.00    +0.078 A 
ATOM      3  C   LIG    1        0.983  -0.827  -0.654  0.00  0.00    +0.115 A 
ATOM      4  N   LIG    1        0.380  -2.047  -0.902  0.00  0.00    -0.234 NA
ATOM      5  C   LIG    1       -0.888  -1.781  -1.105  0.00  0.00    +0.200 A 
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1        0.172   1.642  -0.543  0.00  0.00    +0.003 A 
ATOM      7  C   LIG    1       -0.035   2.211   0.717  0.00  0.00    +0.050 A 
ATOM      8  C   LIG    1        0.091   3.587   0.882  0.00  0.00    +0.142 A 
ATOM      9  F   LIG    1       -0.120   4.110   2.099  0.00  0.00    -0.204 F 
ATOM     10  C   LIG    1        0.423   4.406  -0.196  0.00  0.00    +0.076 A 
ATOM     11 CL   LIG    1        0.573   6.109   0.008  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1        0.635   3.845  -1.455  0.00  0.00    +0.023 A 
ATOM     13  C   LIG    1        0.510   2.463  -1.627  0.00  0.00    +0.011 A 
ENDBRANCH   2   6
BRANCH   3  14
ATOM     14  C   LIG    1        2.411  -0.710  -0.358  0.00  0.00    +0.092 A 
ATOM     15  N   LIG    1        2.919   0.531  -0.148  0.00  0.00    -0.253 NA
ATOM     16  C   LIG    1        4.235   0.639   0.129  0.00  0.00    +0.112 A 
ATOM     17  C   LIG    1        5.090  -0.441   0.205  0.00  0.00    +0.035 A 
ATOM     18  C   LIG    1        4.558  -1.710  -0.015  0.00  0.00    +0.062 A 
ATOM     19  C   LIG    1        3.200  -1.852  -0.301  0.00  0.00    +0.045 A 
BRANCH  18  20
ATOM     20  C   LIG    1        5.471  -2.871   0.065  0.00  0.00    +0.337 C 
ATOM     21  O   LIG    1        6.662  -2.819   0.309  0.00  0.00    -0.245 OA
BRANCH  20  22
ATOM     22  O   LIG    1        4.852  -4.041  -0.163  0.00  0.00    -0.477 OA
ATOM     23  H   LIG    1        5.561  -4.712  -0.078  0.00  0.00    +0.295 HD
ENDBRANCH  20  22
ENDBRANCH  18  20
ENDBRANCH   3  14
BRANCH   1  24
ATOM     24  C   LIG    1       -2.438   0.165  -1.257  0.00  0.00    +0.138 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.332   0.199  -0.007  0.00  0.00    +0.105 C 
BRANCH  25  27
ATOM     26  C   LIG    1       -4.329  -1.053   1.800  0.00  0.00    +0.104 C 
ATOM     27  N   LIG    1       -3.825  -1.125   0.424  0.00  0.00    -0.307 NA
ATOM     28  C   LIG    1       -4.880  -1.633  -0.457  0.00  0.00    +0.104 C 
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 7