REMARK  Name = BDB016969
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.442   0.692   1.000  0.00  0.00    -0.327 N 
ATOM      2  C   LIG    1       -0.421   0.000   0.381  0.00  0.00    +0.078 A 
ATOM      3  C   LIG    1        0.739   0.570   0.900  0.00  0.00    +0.115 A 
ATOM      4  N   LIG    1        0.422   1.568   1.805  0.00  0.00    -0.234 NA
ATOM      5  C   LIG    1       -0.886   1.609   1.845  0.00  0.00    +0.200 A 
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1       -0.628  -1.063  -0.596  0.00  0.00    +0.003 A 
ATOM      7  C   LIG    1       -0.511  -0.794  -1.963  0.00  0.00    +0.050 A 
ATOM      8  C   LIG    1       -0.704  -1.817  -2.888  0.00  0.00    +0.142 A 
ATOM      9  F   LIG    1       -0.589  -1.532  -4.194  0.00  0.00    -0.204 F 
ATOM     10  C   LIG    1       -1.013  -3.108  -2.467  0.00  0.00    +0.076 A 
ATOM     11 CL   LIG    1       -1.256  -4.372  -3.611  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1       -1.129  -3.385  -1.105  0.00  0.00    +0.023 A 
ATOM     13  C   LIG    1       -0.934  -2.363  -0.171  0.00  0.00    +0.011 A 
ENDBRANCH   2   6
BRANCH   3  14
ATOM     14  C   LIG    1        2.124   0.216   0.586  0.00  0.00    +0.092 A 
ATOM     15  N   LIG    1        2.339  -0.780  -0.310  0.00  0.00    -0.253 NA
ATOM     16  C   LIG    1        3.616  -1.107  -0.600  0.00  0.00    +0.112 A 
ATOM     17  C   LIG    1        4.712  -0.486  -0.037  0.00  0.00    +0.035 A 
ATOM     18  C   LIG    1        4.479   0.535   0.881  0.00  0.00    +0.062 A 
ATOM     19  C   LIG    1        3.169   0.895   1.201  0.00  0.00    +0.045 A 
BRANCH  18  20
ATOM     20  C   LIG    1        5.587   1.263   1.540  0.00  0.00    +0.337 C 
ATOM     21  O   LIG    1        5.472   2.166   2.347  0.00  0.00    -0.245 OA
BRANCH  20  22
ATOM     22  O   LIG    1        6.797   0.823   1.153  0.00  0.00    -0.477 OA
ATOM     23  H   LIG    1        7.421   1.385   1.660  0.00  0.00    +0.295 HD
ENDBRANCH  20  22
ENDBRANCH  18  20
ENDBRANCH   3  14
BRANCH   1  24
ATOM     24  C   LIG    1       -2.868   0.519   0.811  0.00  0.00    +0.151 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.403   1.327  -0.365  0.00  0.00    +0.181 C 
BRANCH  25  27
ATOM     26  C   LIG    1       -5.384   1.853  -1.532  0.00  0.00    +0.194 C 
ATOM     27  O   LIG    1       -4.819   1.148  -0.433  0.00  0.00    -0.381 OA
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 7