REMARK  Name = BDB006112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.363  -0.128   0.818  0.00  0.00    +0.146 C 
ATOM      2  N   LIG    1       -1.661   1.286   1.143  0.00  0.00    -0.252 N 
ATOM      3  C   LIG    1       -0.575   2.153   0.845  0.00  0.00    +0.272 C 
ATOM      4  O   LIG    1       -0.421   3.331   1.121  0.00  0.00    -0.268 OA
ATOM      5  C   LIG    1        0.393   1.294   0.192  0.00  0.00    +0.153 A 
ATOM      6  N   LIG    1        1.573   1.466  -0.387  0.00  0.00    -0.166 NA
ATOM      7  N   LIG    1        1.915   0.207  -0.782  0.00  0.00    -0.267 N 
ATOM      8  C   LIG    1        0.938  -0.745  -0.489  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1       -0.045  -0.023   0.152  0.00  0.00    +0.031 A 
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1       -2.415   1.037  -1.914  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1       -2.812  -0.306  -1.358  0.00  0.00    -0.044 A 
ATOM     12  C   LIG    1       -2.328  -0.825  -0.130  0.00  0.00    -0.019 A 
ATOM     13  C   LIG    1       -2.774  -2.108   0.271  0.00  0.00    +0.007 A 
ATOM     14  C   LIG    1       -3.662  -2.855  -0.503  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -4.128  -2.335  -1.701  0.00  0.00    +0.041 A 
ATOM     16 CL   LIG    1       -5.221  -3.249  -2.664  0.00  0.00    -0.084 Cl
ATOM     17  C   LIG    1       -3.710  -1.077  -2.126  0.00  0.00    +0.023 A 
ENDBRANCH   1  12
BRANCH   2  18
ATOM     18  C   LIG    1       -2.858   1.690   1.802  0.00  0.00    +0.074 A 
ATOM     19  C   LIG    1       -3.384   2.986   1.663  0.00  0.00    +0.163 A 
ATOM     20  F   LIG    1       -2.836   3.852   0.796  0.00  0.00    -0.202 F 
ATOM     21  C   LIG    1       -4.554   3.366   2.328  0.00  0.00    +0.078 A 
ATOM     22 CL   LIG    1       -5.200   4.952   2.134  0.00  0.00    -0.081 Cl
ATOM     23  C   LIG    1       -5.231   2.456   3.135  0.00  0.00    +0.023 A 
ATOM     24  C   LIG    1       -4.743   1.158   3.263  0.00  0.00    +0.003 A 
ATOM     25  C   LIG    1       -3.573   0.778   2.597  0.00  0.00    +0.026 A 
ENDBRANCH   2  18
BRANCH   8  26
ATOM     26  C   LIG    1        0.957  -2.210  -0.833  0.00  0.00    +0.032 C 
ATOM     27  C   LIG    1        1.999  -2.995  -0.042  0.00  0.00    +0.014 C 
ATOM     28  C   LIG    1        1.053  -2.467  -2.335  0.00  0.00    +0.014 C 
ENDBRANCH   8  26
BRANCH   7  29
ATOM     29  C   LIG    1        3.161   0.039  -1.512  0.00  0.00    +0.144 C 
BRANCH  29  30
ATOM     30  C   LIG    1        4.312   0.968  -1.096  0.00  0.00    +0.026 C 
BRANCH  30  31
ATOM     31  C   LIG    1        4.800   0.805   0.357  0.00  0.00    -0.015 C 
ATOM     32  C   LIG    1        5.410  -0.573   0.616  0.00  0.00    +0.007 C 
ATOM     33  C   LIG    1        5.831   1.891   0.679  0.00  0.00    +0.007 C 
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH   7  29
TORSDOF 6