REMARK  Name = BDB045882
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.568  -1.333   0.245  0.00  0.00    +0.188 A 
ATOM      2  N   LIG    1       -1.165  -2.496  -0.379  0.00  0.00    -0.295 N 
ATOM      3  C   LIG    1        0.222  -2.421  -0.509  0.00  0.00    +0.088 A 
ATOM      4  C   LIG    1        0.884  -3.538  -1.099  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1        0.165  -4.593  -1.529  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -1.280  -4.630  -1.404  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1        0.570  -1.197   0.025  0.00  0.00    +0.148 A 
ATOM      8  C   LIG    1       -1.908  -3.592  -0.830  0.00  0.00    +0.093 A 
ATOM      9  N   LIG    1       -0.535  -0.550   0.502  0.00  0.00    -0.209 NA
ENDROOT
BRANCH   7  10
ATOM     10  N   LIG    1        1.795  -0.615   0.121  0.00  0.00    -0.313 N 
ATOM     11  C   LIG    1        2.821  -0.887  -0.889  0.00  0.00    +0.107 C 
ATOM     12  C   LIG    1        3.858   0.230  -0.974  0.00  0.00    +0.033 C 
ATOM     13  C   LIG    1        3.188   1.604  -1.115  0.00  0.00    +0.101 C 
ATOM     14  C   LIG    1        2.038   1.805  -0.117  0.00  0.00    +0.033 C 
ATOM     15  C   LIG    1        1.930   0.642   0.864  0.00  0.00    +0.107 C 
BRANCH  13  16
ATOM     16  C   LIG    1        4.211   2.703  -0.955  0.00  0.00    +0.308 C 
ATOM     17  O   LIG    1        5.307   2.621  -0.428  0.00  0.00    -0.251 OA
BRANCH  16  18
ATOM     18  O   LIG    1        3.790   3.874  -1.470  0.00  0.00    -0.480 OA
ATOM     19  H   LIG    1        4.533   4.491  -1.304  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   7  10
BRANCH   1  21
ATOM     20  O   LIG    1       -3.943  -1.577   0.304  0.00  0.00    -0.283 OA
ATOM     21  C   LIG    1       -2.922  -0.952   0.583  0.00  0.00    +0.230 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.093   0.316   1.322  0.00  0.00    +0.055 A 
ATOM     23  C   LIG    1       -3.095   1.551   0.645  0.00  0.00    +0.067 A 
ATOM     24  C   LIG    1       -3.257   2.728   1.401  0.00  0.00    +0.013 A 
ATOM     25  C   LIG    1       -3.428   2.676   2.784  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -3.430   1.446   3.439  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1       -3.261   0.265   2.713  0.00  0.00    +0.052 A 
ATOM     28 CL   LIG    1       -3.251  -1.222   3.595  0.00  0.00    -0.083 Cl
BRANCH  23  29
ATOM     29  C   LIG    1       -2.884   1.667  -0.843  0.00  0.00    +0.418 C 
ATOM     30  F   LIG    1       -3.634   2.668  -1.388  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -3.202   0.554  -1.554  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1       -1.596   1.967  -1.162  0.00  0.00    -0.166 F 
ENDBRANCH  23  29
ENDBRANCH  21  22
ENDBRANCH   1  21
TORSDOF 6