REMARK  Name = BDB042717
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.594   0.432   1.898  0.00  0.00    -0.292 NA
ATOM      2  C   LIG    1       -2.751   1.558   2.841  0.00  0.00    +0.100 C 
ATOM      3  C   LIG    1       -1.469   2.428   3.000  0.00  0.00    +0.100 C 
ATOM      4  N   LIG    1       -0.184   1.778   2.659  0.00  0.00    -0.296 NA
ATOM      5  C   LIG    1       -0.289   0.349   3.007  0.00  0.00    +0.100 C 
ATOM      6  C   LIG    1       -1.461  -0.413   2.334  0.00  0.00    +0.100 C 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1       -4.115  -0.293  -1.083  0.00  0.00    +0.120 C 
ATOM      8  C   LIG    1       -5.025   0.576  -0.295  0.00  0.00    +0.030 C 
ATOM      9  C   LIG    1       -4.873   0.547   1.037  0.00  0.00    -0.004 C 
ATOM     10  C   LIG    1       -3.844  -0.345   1.694  0.00  0.00    +0.104 C 
ATOM     11  C   LIG    1       -3.685  -1.631   0.798  0.00  0.00    +0.124 C 
ATOM     12  C   LIG    1       -4.889  -2.576   0.909  0.00  0.00    +0.034 C 
ATOM     13  N   LIG    1       -3.459  -1.321  -0.635  0.00  0.00    -0.274 NA
BRANCH   7  17
ATOM     14  C   LIG    1       -2.860  -0.710  -4.649  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1       -3.085  -0.767  -3.231  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1       -2.710  -1.532  -2.674  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1       -3.971   0.056  -2.574  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1       -4.611   0.969  -3.071  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  10
BRANCH   4  19
ATOM     19  C   LIG    1        0.134   1.990   1.233  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.500   1.462   0.837  0.00  0.00    -0.029 A 
ATOM     21  C   LIG    1        1.636   0.578  -0.244  0.00  0.00    +0.033 A 
ATOM     22  C   LIG    1        2.899   0.103  -0.608  0.00  0.00    +0.071 A 
ATOM     23  C   LIG    1        4.054   0.489   0.094  0.00  0.00    +0.123 A 
ATOM     24  N   LIG    1        5.336   0.010  -0.254  0.00  0.00    -0.242 NA
ATOM     25  C   LIG    1        5.423  -0.791  -1.271  0.00  0.00    +0.109 A 
ATOM     26  C   LIG    1        4.233  -1.262  -2.098  0.00  0.00    +0.271 A 
ATOM     27  O   LIG    1        4.367  -2.025  -3.041  0.00  0.00    -0.266 OA
ATOM     28  C   LIG    1        3.903   1.376   1.164  0.00  0.00    +0.151 A 
ATOM     29  F   LIG    1        4.977   1.782   1.863  0.00  0.00    -0.203 F 
ATOM     30  N   LIG    1        3.015  -0.772  -1.695  0.00  0.00    -0.319 N 
ATOM     31  H   LIG    1        2.206  -1.064  -2.224  0.00  0.00    +0.169 HD
ATOM     32  C   LIG    1        2.649   1.864   1.532  0.00  0.00    +0.045 A 
BRANCH  25  33
ATOM     33  C   LIG    1        6.742  -1.323  -1.684  0.00  0.00    +0.043 C 
ATOM     34  C   LIG    1        7.530  -0.613  -2.761  0.00  0.00    +0.010 C 
ATOM     35  C   LIG    1        8.026  -0.600  -1.346  0.00  0.00    +0.010 C 
ENDBRANCH  25  33
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 5