REMARK  Name = BDB006888
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.909   0.192   0.218  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -0.364   1.042  -0.741  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        0.983   1.059  -1.147  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        1.215   2.123  -2.025  0.00  0.00    -0.019 A 
ATOM      5  C   LIG    1        2.479   2.348  -2.561  0.00  0.00    +0.008 A 
ATOM      6  C   LIG    1        3.519   1.487  -2.208  0.00  0.00    +0.027 A 
ATOM      7  C   LIG    1        3.275   0.421  -1.327  0.00  0.00    +0.090 A 
ATOM      8  C   LIG    1       -0.039   2.938  -2.242  0.00  0.00    +0.008 C 
ATOM      9  C   LIG    1        0.097   4.322  -1.594  0.00  0.00    +0.017 C 
ATOM     10  C   LIG    1       -0.393   3.074  -3.725  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        2.001   0.190  -0.797  0.00  0.00    +0.050 A 
ATOM     12  C   LIG    1       -1.091   2.080  -1.493  0.00  0.00    +0.124 C 
ATOM     13  O   LIG    1       -0.228  -0.568   0.909  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  14
ATOM     14  S   LIG    1        4.602  -0.684  -0.878  0.00  0.00    +0.001 S 
ATOM     15  O   LIG    1        4.114  -2.023  -1.154  0.00  0.00    -0.169 OA
ATOM     16  O   LIG    1        5.799  -0.174  -1.525  0.00  0.00    -0.169 OA
BRANCH  14  17
ATOM     17  C   LIG    1        4.747  -0.431   0.890  0.00  0.00    +0.207 C 
BRANCH  17  18
ATOM     18  C   LIG    1        5.858  -1.292   1.431  0.00  0.00    -0.026 A 
ATOM     19  C   LIG    1        7.172  -0.807   1.493  0.00  0.00    +0.005 A 
ATOM     20  C   LIG    1        8.199  -1.608   1.993  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1        7.925  -2.901   2.434  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        6.625  -3.396   2.372  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1        5.595  -2.597   1.872  0.00  0.00    +0.005 A 
ENDBRANCH  17  18
ENDBRANCH  14  17
ENDBRANCH   7  14
BRANCH   1  24
ATOM     24  C   LIG    1       -2.441   0.314   0.397  0.00  0.00    +0.181 C 
BRANCH  24  26
ATOM     25  C   LIG    1       -4.512  -0.716   1.353  0.00  0.00    +0.097 C 
ATOM     26  N   LIG    1       -3.061  -0.876   1.024  0.00  0.00    -0.286 NA
ATOM     27  C   LIG    1       -2.831  -2.080   0.187  0.00  0.00    +0.103 C 
ATOM     28  C   LIG    1       -3.802  -3.268   0.427  0.00  0.00    +0.065 C 
ATOM     29  C   LIG    1       -3.553  -3.949   1.774  0.00  0.00    +0.025 C 
ATOM     30  N   LIG    1       -5.231  -2.911   0.324  0.00  0.00    -0.311 NA
ATOM     31  H   LIG    1       -5.614  -3.280  -0.545  0.00  0.00    +0.122 HD
ATOM     32  C   LIG    1       -5.443  -1.454   0.352  0.00  0.00    +0.102 C 
BRANCH  25  33
ATOM     33  C   LIG    1       -5.041   0.720   1.604  0.00  0.00    +0.179 C 
BRANCH  33  35
ATOM     34  C   LIG    1       -5.643   2.776   0.618  0.00  0.00    +0.194 C 
ATOM     35  O   LIG    1       -5.122   1.472   0.388  0.00  0.00    -0.381 OA
ENDBRANCH  33  35
ENDBRANCH  25  33
ENDBRANCH  24  26
ENDBRANCH   1  24
TORSDOF 7