REMARK  Name = BDB012176
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.304  -2.591  -1.639  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.359  -2.675  -0.410  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1       -0.211  -2.817   0.360  0.00  0.00    -0.301 N 
ATOM      4  C   LIG    1       -0.172  -2.828   1.824  0.00  0.00    +0.108 C 
ATOM      5  C   LIG    1        0.998  -2.003   2.344  0.00  0.00    +0.032 C 
ATOM      6  C   LIG    1        2.348  -2.516   1.815  0.00  0.00    +0.080 C 
ATOM      7  C   LIG    1        2.210  -3.365   0.542  0.00  0.00    +0.032 C 
ATOM      8  C   LIG    1        1.068  -2.888  -0.347  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1        3.302  -1.387   1.618  0.00  0.00    +0.221 A 
ATOM     10  O   LIG    1        2.983  -0.440   0.683  0.00  0.00    -0.420 OA
ATOM     11  C   LIG    1        4.043   0.423   0.784  0.00  0.00    +0.248 A 
ATOM     12  N   LIG    1        4.924   0.033   1.684  0.00  0.00    -0.107 NA
ATOM     13  N   LIG    1        4.442  -1.142   2.226  0.00  0.00    -0.112 NA
BRANCH  11  14
ATOM     14  C   LIG    1        4.033   1.599  -0.076  0.00  0.00    +0.040 A 
ATOM     15  C   LIG    1        5.099   2.512  -0.020  0.00  0.00    +0.036 A 
ATOM     16  C   LIG    1        5.101   3.650  -0.831  0.00  0.00    +0.077 A 
ATOM     17 CL   LIG    1        6.421   4.751  -0.739  0.00  0.00    -0.081 Cl
ATOM     18  C   LIG    1        4.040   3.886  -1.702  0.00  0.00    +0.142 A 
ATOM     19  F   LIG    1        4.024   4.974  -2.485  0.00  0.00    -0.204 F 
ATOM     20  C   LIG    1        2.976   2.995  -1.772  0.00  0.00    +0.040 A 
ATOM     21  C   LIG    1        2.974   1.855  -0.963  0.00  0.00    +0.016 A 
ENDBRANCH  11  14
ENDBRANCH   6   9
BRANCH   2  22
ATOM     22  C   LIG    1       -2.683  -2.556   0.330  0.00  0.00    +0.096 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.933  -2.576  -0.557  0.00  0.00    +0.017 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.038  -1.526  -1.668  0.00  0.00    +0.075 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.510  -0.169  -1.272  0.00  0.00    +0.110 A 
ATOM     26  N   LIG    1       -2.222   0.100  -1.653  0.00  0.00    -0.310 N 
ATOM     27  H   LIG    1       -1.672  -0.623  -2.111  0.00  0.00    +0.170 HD
ATOM     28  C   LIG    1       -1.562   1.252  -1.314  0.00  0.00    +0.259 A 
ATOM     29  O   LIG    1       -0.381   1.440  -1.583  0.00  0.00    -0.267 OA
ATOM     30  C   LIG    1       -2.362   2.244  -0.577  0.00  0.00    +0.065 A 
ATOM     31  C   LIG    1       -3.676   1.896  -0.249  0.00  0.00    +0.078 A 
ATOM     32  C   LIG    1       -4.453   2.818   0.454  0.00  0.00    +0.028 A 
ATOM     33  C   LIG    1       -3.925   4.060   0.822  0.00  0.00    +0.002 A 
ATOM     34  C   LIG    1       -2.611   4.391   0.489  0.00  0.00    +0.001 A 
ATOM     35  C   LIG    1       -1.822   3.482  -0.213  0.00  0.00    +0.015 A 
ATOM     36  N   LIG    1       -4.240   0.655  -0.593  0.00  0.00    -0.234 NA
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   2  22
TORSDOF 6