REMARK  Name = BDB001193
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.054   0.590  -1.688  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1        1.190   1.206  -1.498  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1        2.275   0.830  -2.295  0.00  0.00    +0.112 A 
ATOM      4  C   LIG    1        2.125  -0.132  -3.298  0.00  0.00    +0.029 A 
ATOM      5  C   LIG    1        0.880  -0.728  -3.501  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1       -0.208  -0.368  -2.701  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -2.115   0.026  -0.540  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1       -1.899  -0.922  -0.846  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1       -1.190   1.012  -0.818  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1       -1.191   2.161  -0.394  0.00  0.00    -0.270 OA
BRANCH   7  15
ATOM     11  C   LIG    1       -6.972   0.382   2.525  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1       -5.721   0.296   1.703  0.00  0.00    -0.050 A 
ATOM     13  C   LIG    1       -5.269  -0.936   1.220  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -4.078  -1.035   0.473  0.00  0.00    +0.080 A 
ATOM     15  C   LIG    1       -3.310   0.122   0.215  0.00  0.00    +0.048 A 
ATOM     16  C   LIG    1       -3.769   1.348   0.714  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1       -4.954   1.433   1.453  0.00  0.00    +0.005 A 
BRANCH  14  18
ATOM     18  C   LIG    1       -3.728  -2.411   0.017  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1       -4.362  -3.423   0.259  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1       -2.606  -2.492  -0.728  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1       -2.551  -3.458  -0.910  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  14  18
ENDBRANCH   7  15
ENDBRANCH   1   9
BRANCH   3  22
ATOM     22  S   LIG    1        3.858   1.583  -2.039  0.00  0.00    +0.084 S 
ATOM     23  O   LIG    1        3.714   3.009  -2.258  0.00  0.00    -0.148 OA
ATOM     24  O   LIG    1        4.868   0.794  -2.720  0.00  0.00    -0.148 OA
BRANCH  22  25
ATOM     25  N   LIG    1        4.163   1.374  -0.375  0.00  0.00    -0.218 N 
ATOM     26  C   LIG    1        4.404   0.158   0.236  0.00  0.00    +0.072 A 
ATOM     27  C   LIG    1        4.429   0.421   1.613  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1        4.657  -0.640   2.512  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1        4.851  -1.929   2.010  0.00  0.00    +0.042 A 
ATOM     30  C   LIG    1        4.824  -2.177   0.641  0.00  0.00    +0.022 A 
ATOM     31 CL   LIG    1        5.126  -3.230   3.103  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1        4.192   1.815   1.794  0.00  0.00    +0.029 A 
ATOM     33  C   LIG    1        4.599  -1.140  -0.270  0.00  0.00    +0.029 A 
ATOM     34  C   LIG    1        4.013   2.375   0.550  0.00  0.00    +0.113 A 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6