REMARK  Name = BDB050898
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.723  -0.033   0.881  0.00  0.00    +0.161 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1       -1.478  -0.191   2.100  0.00  0.00    -0.388 OA
ATOM      3  H   LIG    1       -0.881   0.136   2.805  0.00  0.00    +0.210 HD
ENDBRANCH   1   2
BRANCH   1   4
ATOM      4  C   LIG    1        0.715  -0.516   1.177  0.00  0.00    +0.167 C 
BRANCH   4   5
ATOM      5  O   LIG    1        1.122   0.169   2.385  0.00  0.00    -0.388 OA
ATOM      6  H   LIG    1        1.989  -0.201   2.658  0.00  0.00    +0.210 HD
ENDBRANCH   4   5
BRANCH   4   7
ATOM      7  C   LIG    1        1.696  -0.177   0.060  0.00  0.00    +0.218 C 
BRANCH   7   8
ATOM      8  S   LIG    1        3.138  -1.219   0.223  0.00  0.00    +0.032 S 
ATOM      9  O   LIG    1        2.765  -2.551  -0.197  0.00  0.00    -0.158 OA
ATOM     10  O   LIG    1        3.723  -0.964   1.520  0.00  0.00    -0.158 OA
BRANCH   8  11
ATOM     11  N   LIG    1        4.163  -0.629  -0.952  0.00  0.00    -0.194 NA
ATOM     12  H   LIG    1        4.048  -1.044  -1.877  0.00  0.00    +0.148 HD
BRANCH  11  13
ATOM     13  C   LIG    1        4.696   0.730  -0.859  0.00  0.00    +0.105 C 
BRANCH  13  14
ATOM     14  C   LIG    1        6.061   0.801  -1.541  0.00  0.00    +0.017 C 
BRANCH  14  16
ATOM     15  C   LIG    1        7.470   0.318   0.535  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1        7.146  -0.070  -0.899  0.00  0.00    -0.002 C 
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH  11  13
ENDBRANCH   8  11
ENDBRANCH   7   8
ENDBRANCH   4   7
ENDBRANCH   1   4
BRANCH   1  17
ATOM     17  C   LIG    1       -1.442  -0.801  -0.264  0.00  0.00    +0.082 C 
BRANCH  17  18
ATOM     18  N   LIG    1       -1.848  -2.152   0.144  0.00  0.00    -0.325 NA
ATOM     19  H   LIG    1       -2.296  -2.059   1.062  0.00  0.00    +0.119 HD
ATOM     20  H   LIG    1       -1.029  -2.731   0.328  0.00  0.00    +0.119 HD
ENDBRANCH  17  18
BRANCH  17  21
ATOM     21  C   LIG    1       -2.638  -0.015  -0.860  0.00  0.00    +0.024 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.771   0.481   0.071  0.00  0.00    -0.009 C 
ATOM     23  C   LIG    1       -4.580  -0.672   0.698  0.00  0.00    +0.003 C 
ATOM     24  C   LIG    1       -6.010  -0.263   1.032  0.00  0.00    +0.000 C 
ATOM     25  C   LIG    1       -6.787   0.141  -0.220  0.00  0.00    +0.000 C 
ATOM     26  C   LIG    1       -5.908   0.778  -1.296  0.00  0.00    +0.000 C 
ATOM     27  C   LIG    1       -4.691   1.467  -0.691  0.00  0.00    +0.003 C 
ENDBRANCH  21  22
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 13