REMARK  Name = BDB039606
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.111  -0.060   0.648  0.00  0.00    -0.325 N 
ATOM      2  C   LIG    1        1.662   0.840   1.733  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.444   1.685   1.289  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.730   0.880   0.885  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.313  -0.364   0.196  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.115  -0.340  -0.400  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.202  -0.532  -0.084  0.00  0.00    +0.127 A 
ATOM      8  N   LIG    1        5.787  -0.590   1.204  0.00  0.00    -0.229 NA
ATOM      9  C   LIG    1        4.454  -0.446   1.409  0.00  0.00    +0.151 A 
ATOM     10 CL   LIG    1        4.077  -0.674   3.080  0.00  0.00    -0.060 Cl
ATOM     11  C   LIG    1        3.474  -0.225   0.413  0.00  0.00    +0.067 A 
ATOM     12  C   LIG    1        3.983  -0.196  -0.897  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1        5.347  -0.345  -1.156  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.838  -1.037   0.843  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.406  -0.909   0.831  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.887  -0.904   1.706  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.674  -0.690  -0.315  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.152  -0.621  -1.441  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.653   1.694   0.079  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.032   1.088  -0.039  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.662   1.001  -1.284  0.00  0.00    +0.152 A 
ATOM     22  F   LIG    1       -3.027   1.435  -2.385  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -4.945   0.465  -1.407  0.00  0.00    +0.086 A 
ATOM     24  N   LIG    1       -5.547   0.385  -2.688  0.00  0.00    -0.317 N 
ATOM     25  H   LIG    1       -5.042   0.719  -3.500  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -6.813  -0.134  -2.914  0.00  0.00    +0.292 A 
ATOM     27  C   LIG    1       -7.467  -0.588  -1.712  0.00  0.00    +0.199 A 
ATOM     28  C   LIG    1       -6.952  -0.544  -0.433  0.00  0.00    +0.035 A 
ATOM     29  C   LIG    1       -7.940  -1.094   0.413  0.00  0.00    +0.050 A 
ATOM     30  C   LIG    1       -8.993  -1.435  -0.410  0.00  0.00    +0.196 A 
ATOM     31  O   LIG    1       -8.714  -1.129  -1.708  0.00  0.00    -0.457 OA
ATOM     32  O   LIG    1       -7.277  -0.178  -4.050  0.00  0.00    -0.264 OA
ATOM     33  C   LIG    1       -5.625   0.007  -0.258  0.00  0.00    +0.012 A 
ATOM     34  C   LIG    1       -5.013   0.099   0.992  0.00  0.00    +0.011 A 
ATOM     35  C   LIG    1       -3.727   0.640   1.099  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4