REMARK  Name = BDB003647
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.454   0.175  -3.138  0.00  0.00    -0.285 OA
ATOM      2  C   LIG    1        0.739   0.613  -2.243  0.00  0.00    +0.211 C 
ATOM      3  C   LIG    1        0.660   2.043  -1.937  0.00  0.00    +0.034 A 
ATOM      4  C   LIG    1       -0.209   2.493  -0.950  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1       -0.267   3.864  -0.659  0.00  0.00    +0.012 A 
ATOM      6  C   LIG    1        0.542   4.767  -1.351  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        1.411   4.308  -2.340  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -1.082   1.554  -0.213  0.00  0.00    +0.210 C 
ATOM      9  O   LIG    1       -1.911   2.020   0.564  0.00  0.00    -0.285 OA
ATOM     10  C   LIG    1       -0.933   0.059  -0.447  0.00  0.00    +0.104 C 
ATOM     11  C   LIG    1        1.471   2.947  -2.636  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -0.049  -0.310  -1.394  0.00  0.00    +0.120 C 
ENDROOT
BRANCH  10  13
ATOM     13  N   LIG    1       -1.725  -0.832   0.318  0.00  0.00    -0.325 N 
ATOM     14  C   LIG    1       -2.137  -0.498   1.697  0.00  0.00    +0.105 C 
ATOM     15  C   LIG    1       -2.373  -1.778   2.497  0.00  0.00    +0.019 C 
ATOM     16  C   LIG    1       -3.417  -2.661   1.825  0.00  0.00    +0.003 C 
ATOM     17  C   LIG    1       -3.033  -2.938   0.376  0.00  0.00    +0.019 C 
ATOM     18  C   LIG    1       -2.744  -1.647  -0.385  0.00  0.00    +0.105 C 
ENDBRANCH  10  13
BRANCH  12  19
ATOM     19  N   LIG    1        0.174  -1.713  -1.633  0.00  0.00    -0.211 N 
ATOM     20  H   LIG    1        0.605  -1.853  -2.557  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.230  -2.492  -0.542  0.00  0.00    +0.073 S 
ATOM     22  O   LIG    1        2.156  -3.235  -1.373  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        0.462  -3.166   0.481  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1        2.178  -1.202   0.245  0.00  0.00    +0.109 A 
ATOM     25  C   LIG    1        1.817  -0.754   1.520  0.00  0.00    +0.030 A 
ATOM     26  C   LIG    1        2.550   0.269   2.122  0.00  0.00    +0.022 A 
ATOM     27  C   LIG    1        3.647   0.822   1.458  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1        4.539   2.093   2.196  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1        4.025   0.352   0.199  0.00  0.00    +0.022 A 
ATOM     30  C   LIG    1        3.296  -0.671  -0.409  0.00  0.00    +0.030 A 
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH  12  19
TORSDOF 4