REMARK  Name = BDB046642
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -6.836  -2.614   0.879  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1       -5.694  -2.182   0.777  0.00  0.00    +0.273 A 
ATOM      3  C   LIG    1       -4.705  -2.834  -0.093  0.00  0.00    +0.051 A 
ATOM      4  C   LIG    1       -3.433  -2.282  -0.190  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -2.455  -2.857  -1.005  0.00  0.00    +0.037 A 
ATOM      6  N   LIG    1       -1.148  -2.359  -1.058  0.00  0.00    -0.336 N 
ATOM      7  H   LIG    1       -0.648  -2.637  -1.901  0.00  0.00    +0.147 HD
ATOM      8  C   LIG    1       -1.031  -0.915  -0.799  0.00  0.00    +0.114 C 
ATOM      9  C   LIG    1       -1.704  -0.522   0.541  0.00  0.00    +0.095 C 
ATOM     10  C   LIG    1       -2.768  -4.049  -1.670  0.00  0.00    +0.023 A 
ATOM     11  C   LIG    1       -4.048  -4.608  -1.583  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1       -3.129  -1.083   0.611  0.00  0.00    +0.081 A 
ATOM     13  N   LIG    1       -4.005  -0.535   1.403  0.00  0.00    -0.175 NA
ATOM     14  C   LIG    1       -5.024  -3.996  -0.799  0.00  0.00    +0.014 A 
ATOM     15  N   LIG    1       -5.255  -1.072   1.459  0.00  0.00    -0.242 N 
ATOM     16  H   LIG    1       -5.915  -0.615   2.082  0.00  0.00    +0.192 HD
ENDROOT
BRANCH   9  17
ATOM     17  C   LIG    1       -1.652   0.994   0.757  0.00  0.00    -0.036 A 
ATOM     18  C   LIG    1       -0.757   1.530   1.700  0.00  0.00    +0.007 A 
ATOM     19  C   LIG    1       -0.663   2.910   1.883  0.00  0.00    +0.038 A 
ATOM     20  C   LIG    1       -1.460   3.758   1.126  0.00  0.00    +0.123 A 
ATOM     21  F   LIG    1       -1.367   5.083   1.299  0.00  0.00    -0.205 F 
ATOM     22  C   LIG    1       -2.351   3.252   0.188  0.00  0.00    +0.038 A 
ATOM     23  C   LIG    1       -2.446   1.873  -0.000  0.00  0.00    +0.007 A 
ENDBRANCH   9  17
BRANCH   8  24
ATOM     24  C   LIG    1        0.451  -0.558  -0.835  0.00  0.00    -0.026 A 
ATOM     25  C   LIG    1        1.389  -1.262  -0.062  0.00  0.00    +0.006 A 
ATOM     26  C   LIG    1        2.737  -0.899  -0.072  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1        3.180   0.177  -0.853  0.00  0.00    -0.033 A 
ATOM     28  C   LIG    1        2.248   0.878  -1.628  0.00  0.00    +0.005 A 
ATOM     29  C   LIG    1        0.899   0.514  -1.621  0.00  0.00    +0.006 A 
BRANCH  27  30
ATOM     30  C   LIG    1        4.641   0.578  -0.846  0.00  0.00    +0.119 C 
BRANCH  30  31
ATOM     31  N   LIG    1        5.077   1.046   0.474  0.00  0.00    -0.298 NA
ATOM     32  C   LIG    1        6.466   1.570   0.408  0.00  0.00    +0.086 C 
ATOM     33  C   LIG    1        6.001   2.717   1.325  0.00  0.00    +0.031 C 
ATOM     34  C   LIG    1        4.608   2.434   0.732  0.00  0.00    +0.086 C 
ENDBRANCH  30  31
ENDBRANCH  27  30
ENDBRANCH   8  24
TORSDOF 4