REMARK  Name = BDB028609
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.332  -0.504  -0.886  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.737  -0.053  -0.069  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        1.161  -1.197   0.578  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        2.207  -1.247   1.494  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        2.856  -0.032   1.767  0.00  0.00    -0.019 A 
ATOM      6  C   LIG    1        2.438   1.155   1.125  0.00  0.00    +0.052 A 
ATOM      7  O   LIG    1        0.397  -2.248   0.181  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        1.383   1.170   0.194  0.00  0.00    +0.135 A 
ATOM      9  N   LIG    1       -0.546  -1.814  -0.735  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -1.063   0.329  -1.721  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -0.916   1.333  -1.636  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -2.509  -0.091  -2.445  0.00  0.00    +0.081 S 
ATOM     13  O   LIG    1       -2.228  -1.186  -3.350  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -3.075   1.145  -2.953  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -3.663   0.198   0.028  0.00  0.00    +0.150 A 
ATOM     16  C   LIG    1       -3.548  -0.615  -1.110  0.00  0.00    +0.191 A 
ATOM     17  C   LIG    1       -4.268  -1.811  -1.169  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1       -5.077  -2.197  -0.092  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1       -5.145  -1.411   1.057  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -4.435  -0.215   1.119  0.00  0.00    +0.048 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -3.869   2.497   0.038  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -2.977   1.382   0.124  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
BRANCH  17  23
ATOM     23  O   LIG    1       -4.312  -2.575  -2.301  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1       -3.559  -3.780  -2.142  0.00  0.00    +0.277 C 
ENDBRANCH  17  23
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   8  25
ATOM     25  O   LIG    1        0.923   2.280  -0.462  0.00  0.00    -0.494 OA
ATOM     26  C   LIG    1        1.741   3.444  -0.403  0.00  0.00    +0.277 C 
ENDBRANCH   8  25
BRANCH   5  27
ATOM     27  C   LIG    1        4.002   0.008   2.754  0.00  0.00    +0.178 C 
BRANCH  27  28
ATOM     28  N   LIG    1        5.267   0.307   2.095  0.00  0.00    -0.264 N 
ATOM     29  N   LIG    1        5.736   1.580   2.078  0.00  0.00    -0.176 NA
ATOM     30  C   LIG    1        6.896   1.477   1.418  0.00  0.00    +0.172 A 
ATOM     31  C   LIG    1        7.152   0.159   1.035  0.00  0.00    +0.161 A 
ATOM     32  F   LIG    1        8.216  -0.292   0.367  0.00  0.00    -0.202 F 
ATOM     33  C   LIG    1        6.098  -0.589   1.480  0.00  0.00    +0.147 A 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 8