REMARK  Name = BDB044992
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.360  -2.493  -0.228  0.00  0.00    +0.103 A 
ATOM      2  C   LIG    1        0.745  -3.953  -0.096  0.00  0.00    +0.262 A 
ATOM      3  O   LIG    1        1.716  -4.320   0.562  0.00  0.00    -0.267 OA
ATOM      4  N   LIG    1       -0.008  -4.876  -0.780  0.00  0.00    -0.316 N 
ATOM      5  H   LIG    1        0.221  -5.858  -0.699  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1       -1.012  -4.438  -1.586  0.00  0.00    +0.091 A 
ATOM      7  C   LIG    1       -1.372  -3.129  -1.776  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1       -2.471  -3.040  -2.684  0.00  0.00    +0.039 A 
ATOM      9  C   LIG    1       -2.853  -4.293  -3.111  0.00  0.00    +0.081 A 
ATOM     10 CL   LIG    1       -4.138  -4.660  -4.195  0.00  0.00    -0.076 Cl
ATOM     11  S   LIG    1       -1.920  -5.556  -2.453  0.00  0.00    -0.059 S 
ATOM     12  C   LIG    1       -0.656  -2.102  -1.051  0.00  0.00    +0.053 A 
ENDROOT
BRANCH   1  19
ATOM     13  C   LIG    1        3.454   1.533   2.843  0.00  0.00    +0.122 A 
ATOM     14  C   LIG    1        2.326   0.705   2.925  0.00  0.00    +0.075 A 
ATOM     15  C   LIG    1        2.017  -0.134   1.846  0.00  0.00    +0.093 A 
ATOM     16  C   LIG    1        2.841  -0.133   0.728  0.00  0.00    +0.067 A 
ATOM     17  N   LIG    1        2.270  -1.050  -0.117  0.00  0.00    -0.338 N 
ATOM     18  H   LIG    1        2.607  -1.302  -1.034  0.00  0.00    +0.167 HD
ATOM     19  C   LIG    1        1.139  -1.548   0.486  0.00  0.00    +0.146 A 
ATOM     20  C   LIG    1        3.972   0.675   0.612  0.00  0.00    +0.031 A 
ATOM     21  N   LIG    1        0.969  -1.007   1.679  0.00  0.00    -0.227 NA
ATOM     22  C   LIG    1        4.261   1.514   1.699  0.00  0.00    +0.048 A 
BRANCH  13  24
ATOM     23  C   LIG    1        4.777   3.196   3.922  0.00  0.00    +0.277 C 
ATOM     24  O   LIG    1        3.663   2.312   3.954  0.00  0.00    -0.495 OA
ENDBRANCH  13  24
ENDBRANCH   1  19
BRANCH  12  25
ATOM     25  N   LIG    1       -1.029  -0.769  -1.279  0.00  0.00    -0.338 N 
ATOM     26  H   LIG    1       -1.587  -0.660  -2.122  0.00  0.00    +0.146 HD
BRANCH  25  27
ATOM     27  C   LIG    1       -1.542   0.098  -0.198  0.00  0.00    +0.088 C 
ATOM     28  C   LIG    1       -0.934   1.512  -0.327  0.00  0.00    +0.013 C 
ATOM     29  C   LIG    1       -1.453   2.190  -1.608  0.00  0.00    +0.021 C 
ATOM     30  C   LIG    1       -2.988   2.224  -1.586  0.00  0.00    +0.085 C 
ATOM     31  N   LIG    1       -3.539   1.638  -0.345  0.00  0.00    -0.301 NA
ATOM     32  C   LIG    1       -2.994   2.382   0.814  0.00  0.00    +0.085 C 
ATOM     33  C   LIG    1       -1.457   2.342   0.857  0.00  0.00    +0.021 C 
ATOM     34  C   LIG    1       -3.091   0.225  -0.249  0.00  0.00    +0.106 C 
ENDBRANCH  25  27
ENDBRANCH  12  25
TORSDOF 4