REMARK  Name = BDB039687
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.276   1.437   0.434  0.00  0.00    -0.292 NA
ATOM      2  C   LIG    1        0.017   0.091  -0.115  0.00  0.00    +0.077 C 
ATOM      3  C   LIG    1       -1.399  -0.490   0.210  0.00  0.00    +0.091 C 
ATOM      4  C   LIG    1       -1.349  -1.095  -1.226  0.00  0.00    +0.025 C 
ATOM      5  N   LIG    1       -2.493   0.471   0.331  0.00  0.00    -0.321 N 
ATOM      6  C   LIG    1       -2.115   1.674   1.094  0.00  0.00    +0.121 C 
ATOM      7  C   LIG    1       -0.377   0.051  -1.608  0.00  0.00    +0.022 C 
ATOM      8  C   LIG    1       -0.895   2.321   0.421  0.00  0.00    +0.104 C 
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -3.857   0.084   0.447  0.00  0.00    +0.085 A 
ATOM     10  C   LIG    1       -4.293  -1.232   0.703  0.00  0.00    +0.235 A 
ATOM     11  F   LIG    1       -3.386  -2.205   0.891  0.00  0.00    -0.182 F 
ATOM     12  N   LIG    1       -5.583  -1.631   0.786  0.00  0.00    -0.213 NA
ATOM     13  C   LIG    1       -6.521  -0.682   0.588  0.00  0.00    +0.129 A 
ATOM     14  C   LIG    1       -6.223   0.643   0.301  0.00  0.00    +0.035 A 
ATOM     15  C   LIG    1       -4.881   1.018   0.224  0.00  0.00    +0.030 A 
BRANCH  13  16
ATOM     16  C   LIG    1       -7.947  -1.127   0.682  0.00  0.00    +0.262 C 
ATOM     17  N   LIG    1       -8.788  -0.651  -0.314  0.00  0.00    -0.313 N 
ATOM     18  H   LIG    1       -8.367  -0.283  -1.157  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1      -10.145  -1.132  -0.400  0.00  0.00    +0.128 C 
ATOM     20  O   LIG    1       -8.322  -1.869   1.581  0.00  0.00    -0.269 OA
ENDBRANCH  13  16
ENDBRANCH   5   9
BRANCH   1  21
ATOM     21  C   LIG    1        1.433   2.074  -0.211  0.00  0.00    +0.120 C 
BRANCH  21  31
ATOM     22  C   LIG    1        7.053  -1.154  -0.126  0.00  0.00    +0.106 A 
ATOM     23  C   LIG    1        6.591  -1.076  -1.582  0.00  0.00    +0.271 A 
ATOM     24  O   LIG    1        7.252  -1.575  -2.481  0.00  0.00    -0.266 OA
ATOM     25  N   LIG    1        5.407  -0.419  -1.796  0.00  0.00    -0.319 N 
ATOM     26  H   LIG    1        5.080  -0.358  -2.749  0.00  0.00    +0.169 HD
ATOM     27  C   LIG    1        4.678   0.139  -0.742  0.00  0.00    +0.068 A 
ATOM     28  C   LIG    1        5.175   0.024   0.566  0.00  0.00    +0.088 A 
ATOM     29  C   LIG    1        4.441   0.580   1.612  0.00  0.00    +0.030 A 
ATOM     30  C   LIG    1        3.235   1.240   1.361  0.00  0.00    +0.007 A 
ATOM     31  C   LIG    1        2.740   1.355   0.053  0.00  0.00    -0.031 A 
ATOM     32  C   LIG    1        3.475   0.797  -1.003  0.00  0.00    +0.032 A 
ATOM     33  N   LIG    1        6.385  -0.630   0.861  0.00  0.00    -0.245 NA
BRANCH  22  35
ATOM     34  C   LIG    1        9.529  -0.909  -0.097  0.00  0.00    +0.010 C 
ATOM     35  C   LIG    1        8.364  -1.851   0.142  0.00  0.00    +0.057 C 
ENDBRANCH  22  35
ENDBRANCH  21  31
ENDBRANCH   1  21
TORSDOF 5