REMARK  Name = BDB049580
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.786   0.138   0.155  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -0.173   0.555  -0.762  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1       -0.569   1.863  -0.493  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1        0.167   2.276   0.626  0.00  0.00    +0.003 A 
ATOM      5  C   LIG    1       -0.018   3.573   1.147  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1       -0.933   4.431   0.539  0.00  0.00    +0.042 A 
ATOM      7  C   LIG    1       -1.659   4.023  -0.571  0.00  0.00    +0.022 A 
ATOM      8 CL   LIG    1       -1.163   6.015   1.173  0.00  0.00    -0.084 Cl
ATOM      9  C   LIG    1       -1.490   2.739  -1.103  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1        0.997   1.198   1.017  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   2  11
ATOM     11  S   LIG    1       -0.965  -0.483  -1.887  0.00  0.00    +0.084 S 
ATOM     12  O   LIG    1        0.056  -1.387  -2.381  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1       -1.728   0.346  -2.798  0.00  0.00    -0.148 OA
BRANCH  11  14
ATOM     14  C   LIG    1       -2.115  -1.397  -0.894  0.00  0.00    +0.111 A 
ATOM     15  C   LIG    1       -2.034  -2.792  -0.851  0.00  0.00    +0.029 A 
ATOM     16  C   LIG    1       -2.937  -3.509  -0.065  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -3.917  -2.834   0.664  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -4.004  -1.442   0.606  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1       -3.105  -0.718  -0.177  0.00  0.00    +0.029 A 
ENDBRANCH  11  14
ENDBRANCH   2  11
BRANCH   1  20
ATOM     20  C   LIG    1        1.446  -1.209   0.207  0.00  0.00    +0.056 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.716  -1.296  -0.650  0.00  0.00    +0.017 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.891  -0.451  -0.153  0.00  0.00    +0.121 C 
BRANCH  22  24
ATOM     23  O   LIG    1        4.208  -1.975   1.733  0.00  0.00    -0.251 OA
ATOM     24  C   LIG    1        4.426  -0.913   1.175  0.00  0.00    +0.305 C 
BRANCH  24  25
ATOM     25  O   LIG    1        5.249  -0.004   1.732  0.00  0.00    -0.481 OA
ATOM     26  H   LIG    1        5.551  -0.429   2.562  0.00  0.00    +0.295 HD
ENDBRANCH  24  25
ENDBRANCH  22  24
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   1  20
TORSDOF 7