REMARK  Name = BDB039596
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.047   0.410   1.071  0.00  0.00    -0.325 N 
ATOM      2  C   LIG    1        1.580  -0.262   2.300  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.130   0.181   2.598  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.850  -0.197   1.551  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.185  -0.422   0.246  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.069   0.440  -0.039  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.049  -0.298   0.143  0.00  0.00    +0.127 A 
ATOM      8  N   LIG    1        5.176  -1.288  -0.147  0.00  0.00    -0.229 NA
ATOM      9  C   LIG    1        3.878  -1.060   0.155  0.00  0.00    +0.151 A 
ATOM     10 CL   LIG    1        2.883  -2.408  -0.246  0.00  0.00    -0.060 Cl
ATOM     11  C   LIG    1        3.375   0.121   0.732  0.00  0.00    +0.067 A 
ATOM     12  C   LIG    1        4.327   1.109   1.016  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1        5.675   0.908   0.723  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.538   0.317  -1.195  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.191   0.507  -0.718  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.667   1.287  -1.093  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.486  -0.564  -0.186  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.984  -1.668  -0.001  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.924   0.807   1.476  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.147   0.315   0.735  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.742   1.108  -0.251  0.00  0.00    +0.153 A 
ATOM     22  F   LIG    1       -3.210   2.301  -0.562  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -4.884   0.678  -0.926  0.00  0.00    +0.102 A 
ATOM     24  N   LIG    1       -5.462   1.492  -1.920  0.00  0.00    -0.317 N 
ATOM     25  H   LIG    1       -5.043   2.388  -2.140  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -6.588   1.147  -2.636  0.00  0.00    +0.275 A 
ATOM     27  C   LIG    1       -7.143  -0.126  -2.290  0.00  0.00    +0.131 A 
ATOM     28  N   LIG    1       -6.596  -0.934  -1.324  0.00  0.00    -0.293 N 
ATOM     29  C   LIG    1       -7.372  -2.059  -1.254  0.00  0.00    +0.204 A 
ATOM     30  N   LIG    1       -8.372  -2.016  -2.110  0.00  0.00    -0.243 NA
ATOM     31  C   LIG    1       -8.237  -0.814  -2.761  0.00  0.00    +0.144 A 
ATOM     32  O   LIG    1       -7.045   1.898  -3.491  0.00  0.00    -0.266 OA
ATOM     33  C   LIG    1       -5.447  -0.565  -0.604  0.00  0.00    +0.074 A 
ATOM     34  C   LIG    1       -4.881  -1.372   0.383  0.00  0.00    +0.029 A 
ATOM     35  C   LIG    1       -3.736  -0.924   1.051  0.00  0.00    +0.010 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4