REMARK  Name = BDB039688
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.233   2.049  -0.221  0.00  0.00    -0.292 NA
ATOM      2  C   LIG    1       -0.267   1.306  -1.393  0.00  0.00    +0.077 C 
ATOM      3  C   LIG    1       -1.723   0.776  -1.195  0.00  0.00    +0.091 C 
ATOM      4  C   LIG    1       -2.236   2.143  -1.706  0.00  0.00    +0.025 C 
ATOM      5  N   LIG    1       -2.174   0.442   0.150  0.00  0.00    -0.323 N 
ATOM      6  C   LIG    1       -1.413   1.009   1.282  0.00  0.00    +0.121 C 
ATOM      7  C   LIG    1       -0.868   2.321  -2.402  0.00  0.00    +0.022 C 
ATOM      8  C   LIG    1        0.077   1.199   0.959  0.00  0.00    +0.104 C 
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -3.505   0.023   0.417  0.00  0.00    +0.048 A 
ATOM     10  C   LIG    1       -4.339  -0.479  -0.596  0.00  0.00    +0.134 A 
ATOM     11  N   LIG    1       -5.621  -0.906  -0.446  0.00  0.00    -0.249 NA
ATOM     12  C   LIG    1       -6.126  -0.839   0.813  0.00  0.00    +0.125 A 
ATOM     13  C   LIG    1       -5.408  -0.366   1.898  0.00  0.00    +0.035 A 
ATOM     14  C   LIG    1       -4.093   0.064   1.690  0.00  0.00    +0.027 A 
BRANCH  12  15
ATOM     15  C   LIG    1       -7.540  -1.304   0.992  0.00  0.00    +0.262 C 
ATOM     16  N   LIG    1       -8.127  -1.784  -0.159  0.00  0.00    -0.313 N 
ATOM     17  H   LIG    1       -7.579  -1.685  -1.010  0.00  0.00    +0.149 HD
ATOM     18  C   LIG    1       -9.513  -2.155  -0.222  0.00  0.00    +0.128 C 
ATOM     19  O   LIG    1       -8.102  -1.240   2.079  0.00  0.00    -0.269 OA
ENDBRANCH  12  15
ENDBRANCH   5   9
BRANCH   1  20
ATOM     20  C   LIG    1        1.595   2.566  -0.414  0.00  0.00    +0.120 C 
BRANCH  20  30
ATOM     21  C   LIG    1        6.440  -1.750  -0.049  0.00  0.00    +0.106 A 
ATOM     22  C   LIG    1        6.082  -1.332   1.377  0.00  0.00    +0.271 A 
ATOM     23  O   LIG    1        6.671  -1.798   2.340  0.00  0.00    -0.266 OA
ATOM     24  N   LIG    1        5.068  -0.414   1.488  0.00  0.00    -0.319 N 
ATOM     25  H   LIG    1        4.817  -0.125   2.423  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1        4.413   0.099   0.364  0.00  0.00    +0.071 A 
ATOM     27  C   LIG    1        4.805  -0.332  -0.912  0.00  0.00    +0.123 A 
ATOM     28  C   LIG    1        4.134   0.205  -2.014  0.00  0.00    +0.151 A 
ATOM     29  C   LIG    1        3.107   1.136  -1.859  0.00  0.00    +0.045 A 
ATOM     30  C   LIG    1        2.712   1.555  -0.581  0.00  0.00    -0.029 A 
ATOM     31  F   LIG    1        4.471  -0.168  -3.259  0.00  0.00    -0.203 F 
ATOM     32  C   LIG    1        3.384   1.031   0.534  0.00  0.00    +0.033 A 
ATOM     33  N   LIG    1        5.840  -1.271  -1.100  0.00  0.00    -0.242 NA
BRANCH  21  35
ATOM     34  C   LIG    1        8.909  -2.042  -0.162  0.00  0.00    +0.010 C 
ATOM     35  C   LIG    1        7.564  -2.744  -0.212  0.00  0.00    +0.057 C 
ENDBRANCH  21  35
ENDBRANCH  20  30
ENDBRANCH   1  20
TORSDOF 5