REMARK  Name = BDB017421
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        3.270   0.335   0.617  0.00  0.00    -0.270 N 
ATOM      2  N   LIG    1        2.753   1.325  -0.142  0.00  0.00    -0.171 NA
ATOM      3  C   LIG    1        1.425   1.131  -0.093  0.00  0.00    +0.093 A 
ATOM      4  C   LIG    1        1.141  -0.014   0.708  0.00  0.00    +0.022 A 
ATOM      5  C   LIG    1       -0.107  -0.551   0.990  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -1.171   0.176   0.390  0.00  0.00    +0.040 A 
ATOM      7  C   LIG    1       -0.952   1.389  -0.409  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1        0.380   1.858  -0.682  0.00  0.00    +0.038 A 
ATOM      9  C   LIG    1        2.336  -0.508   1.149  0.00  0.00    +0.117 A 
ENDROOT
BRANCH   6  10
ATOM     10  N   LIG    1       -2.488  -0.318   0.545  0.00  0.00    -0.280 N 
ATOM     11  H   LIG    1       -3.238   0.142   0.044  0.00  0.00    +0.155 HD
ATOM     12  C   LIG    1       -2.945  -1.409   1.264  0.00  0.00    +0.267 C 
ATOM     13  O   LIG    1       -2.299  -2.174   1.967  0.00  0.00    -0.268 OA
BRANCH  12  14
ATOM     14  C   LIG    1       -4.428  -1.607   1.120  0.00  0.00    +0.126 A 
ATOM     15  N   LIG    1       -5.073  -0.698   0.332  0.00  0.00    -0.238 NA
ATOM     16  C   LIG    1       -6.423  -0.840   0.186  0.00  0.00    +0.144 A 
ATOM     17  C   LIG    1       -7.126  -1.877   0.807  0.00  0.00    +0.032 A 
ATOM     18  C   LIG    1       -6.438  -2.787   1.608  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1       -5.064  -2.653   1.772  0.00  0.00    +0.033 A 
BRANCH  16  20
ATOM     20  C   LIG    1       -7.189   0.151  -0.684  0.00  0.00    +0.434 C 
ATOM     21  F   LIG    1       -7.711  -0.430  -1.802  0.00  0.00    -0.164 F 
ATOM     22  F   LIG    1       -6.431   1.196  -1.122  0.00  0.00    -0.164 F 
ATOM     23  F   LIG    1       -8.248   0.709  -0.029  0.00  0.00    -0.164 F 
ENDBRANCH  16  20
ENDBRANCH  12  14
ENDBRANCH   6  10
BRANCH   7  24
ATOM     24  C   LIG    1       -2.102   2.239  -1.007  0.00  0.00    +0.087 C 
ATOM     25  C   LIG    1       -3.116   2.737   0.036  0.00  0.00    +0.046 C 
ATOM     26  C   LIG    1       -2.785   1.525  -2.179  0.00  0.00    +0.046 C 
BRANCH  24  27
ATOM     27  O   LIG    1       -1.577   3.453  -1.588  0.00  0.00    -0.384 OA
ATOM     28  H   LIG    1       -1.232   3.996  -0.859  0.00  0.00    +0.211 HD
ENDBRANCH  24  27
ENDBRANCH   7  24
BRANCH   1  29
ATOM     29  C   LIG    1        4.710   0.250   0.798  0.00  0.00    +0.146 C 
BRANCH  29  30
ATOM     30  C   LIG    1        5.376  -0.506  -0.353  0.00  0.00    +0.057 C 
BRANCH  30  32
ATOM     31  C   LIG    1        7.619   0.694  -0.207  0.00  0.00    +0.041 C 
ATOM     32  C   LIG    1        6.898  -0.657  -0.190  0.00  0.00    +0.062 C 
ATOM     33  C   LIG    1        7.463  -1.554  -1.298  0.00  0.00    +0.041 C 
BRANCH  32  34
ATOM     34  O   LIG    1        7.167  -1.270   1.073  0.00  0.00    -0.389 OA
ATOM     35  H   LIG    1        6.981  -2.222   0.996  0.00  0.00    +0.210 HD
ENDBRANCH  32  34
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH   1  29
TORSDOF 9