REMARK  Name = BDB061921
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.914  -0.527   0.829  0.00  0.00    +0.115 C 
ATOM      2  C   LIG    1       -1.825   0.639   0.495  0.00  0.00    -0.016 A 
ATOM      3  C   LIG    1       -3.165   0.456   0.197  0.00  0.00    -0.004 A 
ATOM      4  S   LIG    1       -3.995   1.903  -0.118  0.00  0.00    -0.101 S 
ATOM      5  C   LIG    1       -2.590   2.830   0.187  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -3.828  -0.882   0.142  0.00  0.00    +0.058 C 
ATOM      7  C   LIG    1       -2.918  -1.922   0.827  0.00  0.00    +0.087 C 
ATOM      8  C   LIG    1       -1.510   2.039   0.517  0.00  0.00    +0.013 A 
ATOM      9  N   LIG    1       -1.511  -1.812   0.403  0.00  0.00    -0.305 NA
ATOM     10  H   LIG    1       -1.474  -1.850  -0.614  0.00  0.00    +0.123 HD
ENDROOT
BRANCH   1  13
ATOM     11  C   LIG    1        2.847  -0.052   0.303  0.00  0.00    +0.120 A 
ATOM     12  C   LIG    1        1.597  -0.259   0.897  0.00  0.00    +0.051 A 
ATOM     13  C   LIG    1        0.416  -0.287   0.134  0.00  0.00    -0.023 A 
ATOM     14  C   LIG    1        0.523  -0.115  -1.257  0.00  0.00    +0.006 A 
ATOM     15  C   LIG    1        1.767   0.093  -1.855  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1        2.926   0.126  -1.077  0.00  0.00    +0.045 A 
BRANCH  11  18
ATOM     17  C   LIG    1        5.196   0.130   0.620  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1        3.899  -0.043   1.177  0.00  0.00    -0.495 OA
ENDBRANCH  11  18
ENDBRANCH   1  13
TORSDOF 2