REMARK  Name = BDB041474
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.180  -0.065  -1.738  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1        0.651  -0.809  -2.238  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.595   0.352  -0.470  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -0.139   0.899   0.337  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.015   0.058  -0.127  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1        2.980  -0.243  -1.094  0.00  0.00    +0.033 A 
ATOM      7  C   LIG    1        4.298  -0.522  -0.711  0.00  0.00    +0.047 A 
ATOM      8 CL   LIG    1        5.420  -0.903  -1.968  0.00  0.00    -0.083 Cl
ATOM      9  C   LIG    1        4.678  -0.500   0.640  0.00  0.00    -0.008 A 
ATOM     10  C   LIG    1        3.701  -0.192   1.603  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        2.386   0.085   1.223  0.00  0.00    +0.013 A 
BRANCH   9  12
ATOM     12  C   LIG    1        6.095  -0.772   1.094  0.00  0.00    +0.180 C 
BRANCH  12  13
ATOM     13  N   LIG    1        7.000   0.340   0.825  0.00  0.00    -0.267 N 
ATOM     14  N   LIG    1        8.202   0.096   0.261  0.00  0.00    -0.179 NA
ATOM     15  C   LIG    1        8.770   1.301   0.187  0.00  0.00    +0.134 A 
ATOM     16  C   LIG    1        7.959   2.310   0.734  0.00  0.00    +0.041 A 
ATOM     17  C   LIG    1        6.828   1.656   1.160  0.00  0.00    +0.108 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -1.369   0.164  -2.335  0.00  0.00    +0.096 S 
ATOM     19  O   LIG    1       -1.528   1.590  -2.535  0.00  0.00    -0.148 OA
ATOM     20  O   LIG    1       -1.471  -0.747  -3.462  0.00  0.00    -0.148 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -2.306  -1.664  -0.470  0.00  0.00    +0.165 A 
ATOM     22  C   LIG    1       -2.483  -0.421  -1.065  0.00  0.00    +0.239 A 
ATOM     23  N   LIG    1       -3.510   0.438  -0.802  0.00  0.00    -0.228 NA
ATOM     24  C   LIG    1       -4.415   0.081   0.138  0.00  0.00    +0.049 A 
ATOM     25  C   LIG    1       -4.303  -1.141   0.800  0.00  0.00    +0.027 A 
ATOM     26  C   LIG    1       -3.248  -2.012   0.493  0.00  0.00    +0.051 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -5.528   1.095   0.418  0.00  0.00    +0.005 C 
ATOM     28  C   LIG    1       -6.281   1.387  -0.895  0.00  0.00    +0.017 C 
ATOM     29  C   LIG    1       -4.888   2.400   0.934  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1       -6.563   0.629   1.462  0.00  0.00    +0.017 C 
ENDBRANCH  24  27
BRANCH  21  32
ATOM     31  C   LIG    1       -1.266  -3.802  -0.434  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -1.241  -2.436  -0.835  0.00  0.00    -0.492 OA
ENDBRANCH  21  32
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7