REMARK  Name = BDB039595
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.121   1.347   0.843  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.612   0.958   2.184  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.124   1.339   2.346  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.767   0.649   1.385  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.100   0.473   0.069  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.073   1.442  -0.200  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.758  -0.523  -0.020  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        4.683  -0.910  -0.740  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        3.512  -0.300  -0.452  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        2.452  -0.733  -1.154  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.330   0.697   0.527  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.481   1.051   1.246  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.707   0.444   0.977  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.439  -0.912  -0.813  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.171  -0.383  -0.376  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.029   0.616  -0.451  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.052  -1.204  -0.343  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.096  -2.407  -0.571  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -2.050   1.362   1.279  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.142   0.536   0.637  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.989   1.110  -0.317  0.00  0.00    +0.153 A 
ATOM     22  F   LIG    1       -3.812   2.390  -0.683  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -5.019   0.373  -0.900  0.00  0.00    +0.102 A 
ATOM     24  N   LIG    1       -5.854   0.972  -1.863  0.00  0.00    -0.317 N 
ATOM     25  H   LIG    1       -5.700   1.938  -2.129  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -6.895   0.321  -2.489  0.00  0.00    +0.275 A 
ATOM     27  C   LIG    1       -7.073  -1.039  -2.082  0.00  0.00    +0.131 A 
ATOM     28  N   LIG    1       -6.270  -1.642  -1.145  0.00  0.00    -0.293 N 
ATOM     29  C   LIG    1       -6.717  -2.928  -1.000  0.00  0.00    +0.204 A 
ATOM     30  N   LIG    1       -7.749  -3.176  -1.780  0.00  0.00    -0.243 NA
ATOM     31  C   LIG    1       -7.977  -2.005  -2.459  0.00  0.00    +0.144 A 
ATOM     32  O   LIG    1       -7.590   0.896  -3.320  0.00  0.00    -0.266 OA
ATOM     33  C   LIG    1       -5.214  -0.961  -0.516  0.00  0.00    +0.074 A 
ATOM     34  C   LIG    1       -4.393  -1.556   0.442  0.00  0.00    +0.029 A 
ATOM     35  C   LIG    1       -3.365  -0.801   1.018  0.00  0.00    +0.010 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4