REMARK  Name = BDB002643
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.984   0.201   0.171  0.00  0.00    +0.191 A 
ATOM      2  N   LIG    1       -0.181   0.280   0.865  0.00  0.00    -0.304 N 
ATOM      3  H   LIG    1       -0.268   0.421   1.857  0.00  0.00    +0.171 HD
ATOM      4  C   LIG    1       -1.183   0.134  -0.057  0.00  0.00    +0.222 A 
ATOM      5  N   LIG    1       -0.634  -0.026  -1.243  0.00  0.00    -0.112 NA
ATOM      6  N   LIG    1        0.738   0.015  -1.100  0.00  0.00    -0.121 NA
ENDROOT
BRANCH   4   7
ATOM      7  N   LIG    1       -2.507   0.159   0.313  0.00  0.00    -0.251 N 
ATOM      8  H   LIG    1       -2.740   0.306   1.282  0.00  0.00    +0.158 HD
ATOM      9  C   LIG    1       -3.517   0.082  -0.626  0.00  0.00    +0.250 C 
ATOM     10  O   LIG    1       -3.399   0.048  -1.844  0.00  0.00    -0.270 OA
BRANCH   9  11
ATOM     11  C   LIG    1       -4.895   0.090  -0.058  0.00  0.00    +0.037 A 
ATOM     12  C   LIG    1       -5.205  -0.578   1.137  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1       -6.511  -0.544   1.632  0.00  0.00    +0.039 A 
ATOM     14  C   LIG    1       -7.497   0.144   0.931  0.00  0.00    +0.123 A 
ATOM     15  F   LIG    1       -8.746   0.173   1.411  0.00  0.00    -0.205 F 
ATOM     16  C   LIG    1       -7.206   0.795  -0.263  0.00  0.00    +0.039 A 
ATOM     17  C   LIG    1       -5.903   0.763  -0.763  0.00  0.00    +0.016 A 
ENDBRANCH   9  11
ENDBRANCH   4   7
BRANCH   1  18
ATOM     18  S   LIG    1        2.498   0.338   0.968  0.00  0.00    -0.075 S 
BRANCH  18  19
ATOM     19  C   LIG    1        3.619   0.165  -0.455  0.00  0.00    +0.197 C 
BRANCH  19  20
ATOM     20  C   LIG    1        5.072   0.248  -0.037  0.00  0.00    +0.317 C 
ATOM     21  O   LIG    1        5.500   0.404   1.098  0.00  0.00    -0.250 OA
BRANCH  20  22
ATOM     22  O   LIG    1        5.858   0.115  -1.149  0.00  0.00    -0.464 OA
BRANCH  22  24
ATOM     23  C   LIG    1        7.808  -1.200  -0.572  0.00  0.00    +0.048 C 
ATOM     24  C   LIG    1        7.275   0.175  -0.928  0.00  0.00    +0.229 C 
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 7