REMARK  Name = BDB054955
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.821   0.095   0.607  0.00  0.00    +0.066 A 
ATOM      2  N   LIG    1       -0.023  -0.343  -0.409  0.00  0.00    -0.311 N 
ATOM      3  C   LIG    1       -0.224  -1.688  -0.470  0.00  0.00    +0.171 A 
ATOM      4  N   LIG    1       -1.014  -2.201  -1.361  0.00  0.00    -0.250 NA
ATOM      5  C   LIG    1       -1.384  -0.963  -2.175  0.00  0.00    +0.165 C 
ATOM      6  S   LIG    1        0.679  -2.503   0.783  0.00  0.00    -0.045 S 
ATOM      7  C   LIG    1       -0.908   0.307  -1.345  0.00  0.00    +0.148 C 
ATOM      8  C   LIG    1        1.315  -0.946   1.312  0.00  0.00    +0.099 A 
ENDROOT
BRANCH   8   9
ATOM      9  C   LIG    1        2.177  -0.838   2.507  0.00  0.00    +0.256 C 
ATOM     10  N   LIG    1        3.463  -1.349   2.444  0.00  0.00    -0.287 N 
ATOM     11  C   LIG    1        4.192  -1.454   3.715  0.00  0.00    +0.203 C 
ATOM     12  C   LIG    1        5.699  -1.746   3.644  0.00  0.00    +0.230 C 
ATOM     13  O   LIG    1        6.421  -1.734   4.638  0.00  0.00    -0.274 OA
ATOM     14  N   LIG    1        6.221  -2.111   2.429  0.00  0.00    -0.313 N 
ATOM     15  H   LIG    1        7.229  -2.215   2.431  0.00  0.00    +0.149 HD
ATOM     16  C   LIG    1        5.530  -1.828   1.194  0.00  0.00    +0.123 C 
ATOM     17  C   LIG    1        4.029  -2.080   1.307  0.00  0.00    +0.127 C 
ATOM     18  O   LIG    1        1.737  -0.258   3.500  0.00  0.00    -0.269 OA
ENDBRANCH   8   9
BRANCH   5  19
ATOM     19  C   LIG    1       -2.812  -0.955  -2.682  0.00  0.00    -0.021 A 
ATOM     20  C   LIG    1       -3.764  -1.878  -2.222  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1       -5.079  -1.841  -2.691  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -5.453  -0.884  -3.629  0.00  0.00    +0.041 A 
ATOM     23 CL   LIG    1       -7.073  -0.837  -4.206  0.00  0.00    -0.084 Cl
ATOM     24  C   LIG    1       -4.522   0.034  -4.107  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -3.206  -0.003  -3.638  0.00  0.00    +0.007 A 
ENDBRANCH   5  19
BRANCH   7  26
ATOM     26  C   LIG    1       -1.986   1.099  -0.621  0.00  0.00    -0.022 A 
ATOM     27  C   LIG    1       -2.831   0.511   0.337  0.00  0.00    +0.007 A 
ATOM     28  C   LIG    1       -3.813   1.266   0.983  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1       -3.958   2.617   0.681  0.00  0.00    +0.041 A 
ATOM     30 CL   LIG    1       -5.166   3.548   1.477  0.00  0.00    -0.084 Cl
ATOM     31  C   LIG    1       -3.128   3.221  -0.260  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1       -2.147   2.466  -0.906  0.00  0.00    +0.007 A 
ENDBRANCH   7  26
BRANCH   1  33
ATOM     33  C   LIG    1        1.095   1.547   0.857  0.00  0.00    +0.214 C 
BRANCH  33  35
ATOM     34  C   LIG    1        1.718   3.551  -0.209  0.00  0.00    +0.194 C 
ATOM     35  O   LIG    1        1.468   2.161  -0.381  0.00  0.00    -0.377 OA
ENDBRANCH  33  35
ENDBRANCH   1  33
TORSDOF 5