REMARK  Name = BDB002214
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.995   0.551  -0.844  0.00  0.00    +0.187 A 
ATOM      2  S   LIG    1        0.873   1.192  -1.998  0.00  0.00    -0.024 S 
ATOM      3  C   LIG    1       -0.374   0.873  -0.873  0.00  0.00    +0.160 A 
ATOM      4  N   LIG    1        0.038   0.344   0.256  0.00  0.00    -0.133 NA
ATOM      5  N   LIG    1        1.405   0.159   0.269  0.00  0.00    -0.125 NA
ENDROOT
BRANCH   1   6
ATOM      6  N   LIG    1        3.310   0.514  -1.167  0.00  0.00    -0.292 N 
ATOM      7  H   LIG    1        3.559   0.863  -2.084  0.00  0.00    +0.154 HD
BRANCH   6  11
ATOM      8  C   LIG    1        8.189  -0.182  -0.931  0.00  0.00    +0.044 C 
ATOM      9  C   LIG    1        6.832  -0.330  -0.311  0.00  0.00    -0.049 A 
ATOM     10  C   LIG    1        5.688   0.128  -0.985  0.00  0.00    +0.026 A 
ATOM     11  C   LIG    1        4.402   0.033  -0.420  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.297  -0.527   0.857  0.00  0.00    +0.023 A 
ATOM     13  C   LIG    1        5.429  -0.975   1.546  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1        6.691  -0.872   0.967  0.00  0.00    +0.003 A 
ENDBRANCH   6  11
ENDBRANCH   1   6
BRANCH   3  15
ATOM     15  S   LIG    1       -2.052   1.240  -1.195  0.00  0.00    -0.094 S 
BRANCH  15  16
ATOM     16  C   LIG    1       -2.849   0.419   0.229  0.00  0.00    +0.108 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -4.375   0.570   0.168  0.00  0.00    +0.128 C 
ATOM     18  O   LIG    1       -4.901  -0.223  -0.900  0.00  0.00    -0.376 OA
ATOM     19  C   LIG    1       -6.278   0.052  -1.167  0.00  0.00    +0.160 C 
ATOM     20  C   LIG    1       -7.090   0.371   0.087  0.00  0.00    +0.028 C 
ATOM     21  C   LIG    1       -6.483  -0.293   1.313  0.00  0.00    +0.005 C 
ATOM     22  C   LIG    1       -5.014   0.096   1.483  0.00  0.00    +0.032 C 
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 5