REMARK  Name = BDB047834
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.094   1.637   1.681  0.00  0.00    +0.060 A 
ATOM      2  C   LIG    1        0.986   1.641   0.572  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1        1.819   2.768   0.429  0.00  0.00    +0.026 A 
ATOM      4  C   LIG    1        1.812   3.822   1.351  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1        0.954   3.775   2.448  0.00  0.00    +0.127 A 
ATOM      6  C   LIG    1        0.093   2.691   2.617  0.00  0.00    +0.047 A 
ENDROOT
BRANCH   2   7
ATOM      7  N   LIG    1        1.044   0.567  -0.332  0.00  0.00    -0.327 N 
ATOM      8  C   LIG    1        1.460   0.790  -1.739  0.00  0.00    +0.120 C 
ATOM      9  C   LIG    1        2.966   0.531  -1.992  0.00  0.00    +0.103 C 
ATOM     10  N   LIG    1        3.501  -0.732  -1.446  0.00  0.00    -0.302 NA
ATOM     11  C   LIG    1        3.070  -1.887  -2.232  0.00  0.00    +0.105 C 
ATOM     12  C   LIG    1        3.104  -0.853  -0.028  0.00  0.00    +0.103 C 
ATOM     13  C   LIG    1        1.591  -0.694   0.247  0.00  0.00    +0.120 C 
ENDBRANCH   2   7
BRANCH   1  16
ATOM     14  N   LIG    1       -1.436  -0.040   0.791  0.00  0.00    -0.280 N 
ATOM     15  H   LIG    1       -0.976   0.213  -0.085  0.00  0.00    +0.155 HD
ATOM     16  C   LIG    1       -0.936   0.572   1.921  0.00  0.00    +0.250 C 
ATOM     17  O   LIG    1       -1.276   0.347   3.078  0.00  0.00    -0.270 OA
BRANCH  14  22
ATOM     18  C   LIG    1       -4.134  -3.099  -2.077  0.00  0.00    +0.048 C 
ATOM     19  C   LIG    1       -3.765  -2.534  -0.736  0.00  0.00    +0.005 A 
ATOM     20  C   LIG    1       -2.774  -1.547  -0.579  0.00  0.00    +0.068 A 
ATOM     21 CL   LIG    1       -1.940  -0.947  -1.984  0.00  0.00    -0.081 Cl
ATOM     22  C   LIG    1       -2.444  -1.029   0.697  0.00  0.00    +0.053 A 
ATOM     23  C   LIG    1       -3.132  -1.512   1.813  0.00  0.00    +0.027 A 
ATOM     24  C   LIG    1       -4.118  -2.489   1.669  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -4.423  -2.988   0.409  0.00  0.00    +0.128 A 
ATOM     26  F   LIG    1       -5.375  -3.927   0.309  0.00  0.00    -0.205 F 
ENDBRANCH  14  22
ENDBRANCH   1  16
BRANCH   5  27
ATOM     27  N   LIG    1        0.947   4.878   3.417  0.00  0.00    +0.056 N 
ATOM     28  O   LIG    1        0.114   4.837   4.333  0.00  0.00    -0.126 OA
ATOM     29  O   LIG    1        1.773   5.787   3.257  0.00  0.00    -0.126 OA
ENDBRANCH   5  27
TORSDOF 4