REMARK  Name = BDB002104
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.627  -1.464   0.083  0.00  0.00    +0.081 C 
ATOM      2  C   LIG    1       -0.119  -2.768  -0.452  0.00  0.00    +0.208 C 
ATOM      3  O   LIG    1       -0.905  -3.677  -0.709  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1        1.329  -2.935  -0.647  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        2.214  -1.900  -0.352  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1        3.591  -2.103  -0.548  0.00  0.00    +0.011 A 
ATOM      7  C   LIG    1        4.068  -3.323  -1.032  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        3.177  -4.352  -1.325  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        1.721  -0.590   0.159  0.00  0.00    +0.095 C 
ATOM     10  N   LIG    1        2.593   0.348   0.348  0.00  0.00    -0.128 NA
ATOM     11  C   LIG    1        1.810  -4.161  -1.133  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        0.252  -0.501   0.393  0.00  0.00    +0.057 C 
ENDROOT
BRANCH  10  13
ATOM     13  S   LIG    1        2.174   1.819   0.873  0.00  0.00    +0.106 S 
ATOM     14  O   LIG    1        1.361   2.484  -0.123  0.00  0.00    -0.146 OA
ATOM     15  O   LIG    1        1.811   1.758   2.272  0.00  0.00    -0.146 OA
BRANCH  13  16
ATOM     16  C   LIG    1        3.763   2.615   0.813  0.00  0.00    +0.150 A 
ATOM     17  S   LIG    1        3.786   4.247   1.335  0.00  0.00    -0.076 S 
ATOM     18  C   LIG    1        5.466   4.386   1.043  0.00  0.00    +0.047 A 
ATOM     19  C   LIG    1        6.005   3.216   0.557  0.00  0.00    +0.010 A 
ATOM     20  C   LIG    1        5.021   2.193   0.423  0.00  0.00    +0.037 A 
ENDBRANCH  13  16
ENDBRANCH  10  13
BRANCH   1  21
ATOM     21  N   LIG    1       -1.999  -1.428   0.278  0.00  0.00    -0.311 N 
ATOM     22  H   LIG    1       -2.433  -2.326   0.045  0.00  0.00    +0.152 HD
BRANCH  21  28
ATOM     23  C   LIG    1       -5.717   2.935  -0.158  0.00  0.00    +0.044 C 
ATOM     24  C   LIG    1       -4.752   1.790  -0.079  0.00  0.00    -0.050 A 
ATOM     25  C   LIG    1       -5.104   0.608   0.581  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -4.195  -0.460   0.696  0.00  0.00    -0.029 A 
ATOM     27  C   LIG    1       -4.628  -1.705   1.425  0.00  0.00    +0.045 C 
ATOM     28  C   LIG    1       -2.902  -0.350   0.136  0.00  0.00    +0.034 A 
ATOM     29  C   LIG    1       -2.559   0.848  -0.506  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -3.468   1.905  -0.609  0.00  0.00    +0.005 A 
ENDBRANCH  21  28
ENDBRANCH   1  21
TORSDOF 4