REMARK  Name = BDB023129
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.571  -2.383   0.766  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1        1.300  -1.373   1.397  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1        2.224  -0.742   2.239  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1        2.080   0.206   2.562  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        0.022  -0.690   1.338  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -0.902  -1.145   0.430  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -2.013  -0.370   0.541  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -1.827   0.594   1.518  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -2.883   1.478   1.766  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -4.069   1.372   1.033  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -4.228   0.394   0.040  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -2.768   2.430   2.702  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -3.179  -0.510  -0.210  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -0.520   0.383   2.030  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -5.439   0.294  -0.679  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1       -5.635  -0.287  -1.978  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1       -6.995   0.417  -1.994  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1       -6.394   1.338  -0.927  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   2   5
BRANCH   3  19
ATOM     19  S   LIG    1        3.816  -1.195   2.360  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1        4.482  -0.120   3.066  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        3.861  -2.547   2.873  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1        4.417  -1.186   0.707  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1        4.218  -0.089  -0.109  0.00  0.00    +0.150 A 
ATOM     24  O   LIG    1        3.535   1.055   0.223  0.00  0.00    -0.489 OA
ATOM     25  C   LIG    1        3.871   1.977  -0.842  0.00  0.00    +0.234 C 
ATOM     26  C   LIG    1        4.273   1.178  -2.080  0.00  0.00    +0.080 C 
ATOM     27  C   LIG    1        4.687  -0.079  -1.416  0.00  0.00    -0.001 A 
ATOM     28  C   LIG    1        5.366  -1.165  -1.945  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1        5.578  -2.278  -1.126  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        5.104  -2.293   0.196  0.00  0.00    +0.032 A 
ENDBRANCH  19  22
ENDBRANCH   3  19
TORSDOF 4