REMARK  Name = BDB061290
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.632   2.023  -2.044  0.00  0.00    +0.166 A 
ATOM      2  S   LIG    1        1.163   0.398  -1.840  0.00  0.00    -0.057 S 
ATOM      3  C   LIG    1       -0.015   0.577  -3.072  0.00  0.00    +0.013 A 
ATOM      4  C   LIG    1        0.038   1.866  -3.560  0.00  0.00    +0.124 A 
ATOM      5  N   LIG    1        0.973   2.688  -2.962  0.00  0.00    -0.233 NA
ENDROOT
BRANCH   1   8
ATOM      6  O   LIG    1        4.156   3.062   0.211  0.00  0.00    -0.252 OA
ATOM      7  C   LIG    1        3.438   2.207  -0.307  0.00  0.00    +0.310 C 
ATOM      8  N   LIG    1        2.609   2.626  -1.301  0.00  0.00    -0.248 N 
ATOM      9  H   LIG    1        2.719   3.609  -1.516  0.00  0.00    +0.158 HD
ATOM     10  N   LIG    1        3.426   0.887   0.035  0.00  0.00    -0.269 N 
ATOM     11  H   LIG    1        2.871   0.288  -0.558  0.00  0.00    +0.156 HD
BRANCH  10  12
ATOM     12  C   LIG    1        4.151   0.238   1.057  0.00  0.00    +0.036 A 
ATOM     13  C   LIG    1        4.973   0.895   1.975  0.00  0.00    +0.043 A 
ATOM     14  C   LIG    1        5.646   0.166   2.958  0.00  0.00    +0.043 A 
ATOM     15 CL   LIG    1        6.657   0.982   4.088  0.00  0.00    -0.083 Cl
ATOM     16  C   LIG    1        5.507  -1.218   3.040  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        4.687  -1.881   2.131  0.00  0.00    +0.003 A 
ATOM     18  C   LIG    1        4.012  -1.155   1.147  0.00  0.00    +0.023 A 
ENDBRANCH  10  12
ENDBRANCH   1   8
BRANCH   3  19
ATOM     19  C   LIG    1       -0.907  -0.558  -3.476  0.00  0.00    +0.062 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.316  -0.445  -2.878  0.00  0.00    +0.108 C 
BRANCH  20  21
ATOM     21  N   LIG    1       -2.273  -0.610  -1.421  0.00  0.00    -0.328 N 
ATOM     22  H   LIG    1       -1.712   0.119  -0.985  0.00  0.00    +0.147 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -3.540  -0.611  -0.789  0.00  0.00    +0.130 A 
ATOM     24  C   LIG    1       -3.608  -0.740   0.613  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -4.901  -0.723   1.161  0.00  0.00    +0.079 A 
ATOM     26  C   LIG    1       -5.048  -0.834   2.535  0.00  0.00    +0.066 A 
ATOM     27  C   LIG    1       -3.942  -0.969   3.367  0.00  0.00    +0.125 A 
ATOM     28  C   LIG    1       -2.659  -0.999   2.849  0.00  0.00    +0.039 A 
ATOM     29  F   LIG    1       -4.122  -1.077   4.690  0.00  0.00    -0.205 F 
ATOM     30  N   LIG    1       -6.000  -0.607   0.412  0.00  0.00    -0.235 NA
ATOM     31  C   LIG    1       -5.817  -0.516  -0.910  0.00  0.00    +0.223 A 
ATOM     32  C   LIG    1       -2.487  -0.888   1.473  0.00  0.00    +0.016 A 
ATOM     33  N   LIG    1       -4.643  -0.514  -1.550  0.00  0.00    -0.220 NA
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   3  19
TORSDOF 6