REMARK  Name = BDB012617
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.690  -1.235  -0.684  0.00  0.00    -0.332 N 
ATOM      2  C   LIG    1        0.816  -0.286  -1.137  0.00  0.00    +0.117 A 
ATOM      3  C   LIG    1       -0.375  -0.550  -0.492  0.00  0.00    +0.107 A 
ATOM      4  N   LIG    1       -0.235  -1.651   0.329  0.00  0.00    -0.234 NA
ATOM      5  C   LIG    1        1.011  -2.042   0.184  0.00  0.00    +0.200 A 
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -1.608   0.209  -0.647  0.00  0.00    +0.091 A 
ATOM      7  N   LIG    1       -1.562   1.304  -1.452  0.00  0.00    -0.253 NA
ATOM      8  C   LIG    1       -2.703   2.009  -1.601  0.00  0.00    +0.112 A 
ATOM      9  C   LIG    1       -3.895   1.688  -0.977  0.00  0.00    +0.030 A 
ATOM     10  C   LIG    1       -3.922   0.571  -0.142  0.00  0.00    +0.008 A 
ATOM     11  C   LIG    1       -2.763  -0.189   0.015  0.00  0.00    +0.040 A 
BRANCH  10  12
ATOM     12  C   LIG    1       -5.135   0.171   0.533  0.00  0.00    +0.126 A 
ATOM     13  C   LIG    1       -5.897   0.895   1.421  0.00  0.00    +0.124 A 
ATOM     14  I   LIG    1       -5.653   2.790   2.188  0.00  0.00    -0.020 I 
ATOM     15  N   LIG    1       -6.901   0.038   1.761  0.00  0.00    -0.251 N 
ATOM     16  H   LIG    1       -7.673   0.178   2.401  0.00  0.00    +0.191 HD
ATOM     17  N   LIG    1       -6.780  -1.141   1.135  0.00  0.00    -0.067 NA
ATOM     18  N   LIG    1       -5.687  -1.078   0.385  0.00  0.00    -0.129 NA
ENDBRANCH  10  12
ENDBRANCH   3   6
BRANCH   1  19
ATOM     19  C   LIG    1        3.072  -1.394  -1.100  0.00  0.00    +0.159 C 
BRANCH  19  24
ATOM     20 CL   LIG    1        6.454  -1.243   3.013  0.00  0.00    -0.082 Cl
ATOM     21  C   LIG    1        5.561  -0.538   1.708  0.00  0.00    +0.060 A 
ATOM     22  C   LIG    1        4.714  -1.292   0.876  0.00  0.00    +0.064 A 
ATOM     23 CL   LIG    1        4.535  -2.998   1.138  0.00  0.00    -0.082 Cl
ATOM     24  C   LIG    1        4.016  -0.660  -0.174  0.00  0.00    -0.008 A 
ATOM     25  C   LIG    1        4.186   0.727  -0.359  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        5.027   1.467   0.470  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        5.714   0.836   1.502  0.00  0.00    +0.021 A 
ENDBRANCH  19  24
ENDBRANCH   1  19
TORSDOF 4