REMARK  Name = BDB039646
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.298   0.890   0.308  0.00  0.00    -0.325 N 
ATOM      2  C   LIG    1        1.958   0.938   1.745  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.576   1.611   1.924  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.498   0.922   1.166  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.109   0.848  -0.267  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.271   0.176  -0.480  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.271  -0.050  -0.605  0.00  0.00    +0.127 A 
ATOM      8  N   LIG    1        5.533  -1.023  -0.027  0.00  0.00    -0.229 NA
ATOM      9  C   LIG    1        4.244  -0.727   0.269  0.00  0.00    +0.151 A 
ATOM     10 CL   LIG    1        3.452  -2.075   0.996  0.00  0.00    -0.060 Cl
ATOM     11  C   LIG    1        3.619   0.508   0.027  0.00  0.00    +0.067 A 
ATOM     12  C   LIG    1        4.428   1.481  -0.574  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1        5.757   1.209  -0.895  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        7.788  -2.647   0.107  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.319  -1.524  -0.629  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        9.285  -1.567  -0.929  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.705  -0.335  -0.954  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.368   0.516  -1.550  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.774   1.638   1.337  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.968   0.850   0.848  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.884   1.429  -0.039  0.00  0.00    +0.153 A 
ATOM     22  F   LIG    1       -3.692   2.684  -0.476  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -4.999   0.720  -0.481  0.00  0.00    +0.104 A 
ATOM     24  N   LIG    1       -5.912   1.311  -1.377  0.00  0.00    -0.317 N 
ATOM     25  H   LIG    1       -5.753   2.260  -1.698  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -7.037   0.677  -1.859  0.00  0.00    +0.278 A 
ATOM     27  C   LIG    1       -7.226  -0.655  -1.377  0.00  0.00    +0.167 A 
ATOM     28  N   LIG    1       -6.346  -1.242  -0.506  0.00  0.00    -0.222 N 
ATOM     29  N   LIG    1       -6.690  -2.508  -0.161  0.00  0.00    -0.171 NA
ATOM     30  C   LIG    1       -7.826  -2.717  -0.838  0.00  0.00    +0.174 A 
ATOM     31  C   LIG    1       -8.188  -1.601  -1.599  0.00  0.00    +0.174 A 
ATOM     32  F   LIG    1       -9.262  -1.485  -2.382  0.00  0.00    -0.201 F 
ATOM     33  O   LIG    1       -7.790   1.253  -2.637  0.00  0.00    -0.265 OA
ATOM     34  C   LIG    1       -5.203  -0.585  -0.025  0.00  0.00    +0.092 A 
ATOM     35  C   LIG    1       -4.314  -1.187   0.866  0.00  0.00    +0.030 A 
ATOM     36  C   LIG    1       -3.200  -0.463   1.301  0.00  0.00    +0.010 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4