REMARK  Name = BDB012229
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.489  -0.101   3.407  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1        2.629   0.642   2.926  0.00  0.00    +0.226 C 
ATOM      3  N   LIG    1        1.304   0.239   2.823  0.00  0.00    -0.301 N 
ATOM      4  C   LIG    1        0.986  -1.160   3.110  0.00  0.00    +0.108 C 
ATOM      5  C   LIG    1       -0.192  -1.639   2.273  0.00  0.00    +0.032 C 
ATOM      6  C   LIG    1       -1.456  -0.808   2.542  0.00  0.00    +0.080 C 
ATOM      7  C   LIG    1       -1.137   0.620   3.015  0.00  0.00    +0.032 C 
ATOM      8  C   LIG    1        0.195   1.125   2.467  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1       -2.342  -0.813   1.343  0.00  0.00    +0.221 A 
ATOM     10  O   LIG    1       -2.047   0.054   0.326  0.00  0.00    -0.420 OA
ATOM     11  C   LIG    1       -3.058  -0.211  -0.565  0.00  0.00    +0.248 A 
ATOM     12  N   LIG    1       -3.873  -1.157  -0.138  0.00  0.00    -0.107 NA
ATOM     13  N   LIG    1       -3.412  -1.545   1.103  0.00  0.00    -0.112 NA
BRANCH  11  14
ATOM     14  C   LIG    1       -3.088   0.566  -1.797  0.00  0.00    +0.038 A 
ATOM     15  C   LIG    1       -4.064   0.283  -2.767  0.00  0.00    +0.013 A 
ATOM     16  C   LIG    1       -4.122   1.012  -3.958  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -3.206   2.036  -4.195  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -2.233   2.332  -3.242  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -2.177   1.605  -2.048  0.00  0.00    +0.013 A 
ENDBRANCH  11  14
ENDBRANCH   6   9
BRANCH   2  20
ATOM     20  C   LIG    1        3.024   1.998   2.342  0.00  0.00    +0.173 C 
BRANCH  20  21
ATOM     21  S   LIG    1        4.380   1.770   1.138  0.00  0.00    -0.078 S 
BRANCH  21  22
ATOM     22  C   LIG    1        3.586   0.599   0.129  0.00  0.00    +0.170 A 
ATOM     23  N   LIG    1        3.934  -0.687   0.403  0.00  0.00    -0.301 N 
ATOM     24  H   LIG    1        4.558  -0.871   1.178  0.00  0.00    +0.171 HD
ATOM     25  C   LIG    1        3.290  -1.754  -0.164  0.00  0.00    +0.260 A 
ATOM     26  O   LIG    1        3.479  -2.910   0.196  0.00  0.00    -0.267 OA
ATOM     27  C   LIG    1        2.312  -1.420  -1.218  0.00  0.00    +0.065 A 
ATOM     28  C   LIG    1        2.089  -0.066  -1.484  0.00  0.00    +0.079 A 
ATOM     29  C   LIG    1        1.189   0.277  -2.495  0.00  0.00    +0.028 A 
ATOM     30  C   LIG    1        0.504  -0.715  -3.205  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        0.723  -2.063  -2.917  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        1.633  -2.421  -1.921  0.00  0.00    +0.015 A 
ATOM     33  N   LIG    1        2.719   0.959  -0.755  0.00  0.00    -0.223 NA
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 5