REMARK  Name = BDB049438
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.873  -1.437  -1.286  0.00  0.00    +0.051 A 
ATOM      2  C   LIG    1        1.703  -1.322   0.096  0.00  0.00    +0.048 A 
ATOM      3  C   LIG    1        0.434  -1.469   0.667  0.00  0.00    +0.086 A 
ATOM      4 CL   LIG    1        0.291  -1.341   2.384  0.00  0.00    -0.080 Cl
ATOM      5  C   LIG    1       -0.686  -1.689  -0.140  0.00  0.00    +0.165 A 
ATOM      6  C   LIG    1       -0.518  -1.804  -1.522  0.00  0.00    +0.086 A 
ATOM      7 CL   LIG    1       -1.846  -2.132  -2.575  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1        0.751  -1.656  -2.091  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   1   9
ATOM      9  N   LIG    1        3.114  -1.209  -1.954  0.00  0.00    -0.216 N 
ATOM     10  H   LIG    1        3.167  -1.367  -2.962  0.00  0.00    +0.174 HD
BRANCH   9  12
ATOM     11  O   LIG    1        4.480  -2.532  -0.287  0.00  0.00    -0.150 OA
ATOM     12  S   LIG    1        4.622  -1.449  -1.234  0.00  0.00    +0.074 S 
ATOM     13  O   LIG    1        5.554  -1.505  -2.340  0.00  0.00    -0.150 OA
BRANCH  12  14
ATOM     14  C   LIG    1        4.962   0.054  -0.362  0.00  0.00    +0.127 A 
ATOM     15  C   LIG    1        5.984   0.098   0.589  0.00  0.00    +0.068 A 
ATOM     16 CL   LIG    1        7.029  -1.228   0.944  0.00  0.00    -0.082 Cl
ATOM     17  C   LIG    1        6.220   1.288   1.290  0.00  0.00    +0.022 A 
ATOM     18  C   LIG    1        5.452   2.425   1.039  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        4.447   2.386   0.076  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        4.203   1.206  -0.628  0.00  0.00    +0.030 A 
ENDBRANCH  12  14
ENDBRANCH   9  12
ENDBRANCH   1   9
BRANCH   5  21
ATOM     21  O   LIG    1       -1.921  -1.862   0.439  0.00  0.00    -0.452 OA
BRANCH  21  22
ATOM     22  C   LIG    1       -2.785  -0.792   0.439  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -4.127  -1.087   0.655  0.00  0.00    +0.057 A 
ATOM     24  C   LIG    1       -5.079  -0.058   0.678  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.630   1.266   0.483  0.00  0.00    +0.071 A 
ATOM     26  C   LIG    1       -5.571   2.287   0.504  0.00  0.00    +0.028 A 
ATOM     27  C   LIG    1       -6.930   2.030   0.710  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -7.367   0.724   0.901  0.00  0.00    +0.001 A 
ATOM     29  N   LIG    1       -3.334   1.563   0.284  0.00  0.00    -0.251 NA
ATOM     30  C   LIG    1       -6.444  -0.320   0.886  0.00  0.00    +0.010 A 
ATOM     31  C   LIG    1       -2.443   0.541   0.272  0.00  0.00    +0.157 A 
ENDBRANCH  21  22
ENDBRANCH   5  21
TORSDOF 5