REMARK  Name = BDB039645
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.052   0.841   0.477  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.595   2.107  -0.144  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.334   2.646   0.576  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.789   1.688   0.706  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.260   0.438   1.307  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        0.975  -0.166   0.594  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.838  -0.412  -0.800  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        4.803  -1.249  -1.026  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        3.586  -0.832  -0.609  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        2.580  -1.687  -0.857  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.312   0.399   0.023  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.432   1.216   0.238  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.704   0.820  -0.174  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.539  -1.191  -0.676  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.232  -0.655  -0.387  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.010  -0.458   0.581  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.182  -0.878  -1.266  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.320  -1.425  -2.354  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.446   1.463  -0.591  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.755   0.711  -0.461  0.00  0.00    -0.029 A 
ATOM     21  C   LIG    1       -3.774   1.195   0.379  0.00  0.00    +0.033 A 
ATOM     22  C   LIG    1       -4.979   0.503   0.491  0.00  0.00    +0.071 A 
ATOM     23  N   LIG    1       -5.984   0.994   1.341  0.00  0.00    -0.319 N 
ATOM     24  H   LIG    1       -5.838   1.842   1.875  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -7.208   0.382   1.519  0.00  0.00    +0.278 A 
ATOM     26  C   LIG    1       -7.394  -0.815   0.764  0.00  0.00    +0.167 A 
ATOM     27  N   LIG    1       -6.421  -1.309  -0.072  0.00  0.00    -0.220 N 
ATOM     28  N   LIG    1       -6.794  -2.452  -0.696  0.00  0.00    -0.171 NA
ATOM     29  C   LIG    1       -8.030  -2.680  -0.240  0.00  0.00    +0.174 A 
ATOM     30  C   LIG    1       -8.435  -1.694   0.661  0.00  0.00    +0.174 A 
ATOM     31  F   LIG    1       -9.608  -1.627   1.294  0.00  0.00    -0.201 F 
ATOM     32  O   LIG    1       -8.037   0.869   2.280  0.00  0.00    -0.265 OA
ATOM     33  C   LIG    1       -5.181  -0.674  -0.241  0.00  0.00    +0.125 A 
ATOM     34  C   LIG    1       -4.183  -1.157  -1.079  0.00  0.00    +0.151 A 
ATOM     35  F   LIG    1       -4.334  -2.276  -1.798  0.00  0.00    -0.203 F 
ATOM     36  C   LIG    1       -2.976  -0.468  -1.191  0.00  0.00    +0.045 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4