REMARK  Name = BDB039725
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.650  -1.252  -0.290  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.345  -1.955   0.700  0.00  0.00    -0.178 N 
ATOM      3  H   LIG    1        1.928  -2.198   1.589  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.219  -0.753  -1.248  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.113   0.325  -0.311  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.826   0.477  -0.865  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.778  -0.286  -0.347  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.913  -1.204   0.678  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.619  -1.749   0.886  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.233  -1.132  -0.017  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -3.185  -1.389   1.231  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.486  -0.239  -0.770  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -4.255  -0.626   0.724  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.377   1.220   0.078  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.215   1.048  -0.793  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -5.000   2.111  -1.774  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.939  -2.414   0.572  0.00  0.00    +0.092 S 
ATOM     18  O   LIG    1        4.024  -3.372  -0.509  0.00  0.00    -0.148 OA
ATOM     19  O   LIG    1        4.315  -2.784   1.924  0.00  0.00    -0.148 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.836  -0.917   0.181  0.00  0.00    +0.198 A 
ATOM     21  N   LIG    1        5.629  -0.988  -0.918  0.00  0.00    -0.235 NA
ATOM     22  C   LIG    1        6.310   0.128  -1.241  0.00  0.00    +0.114 A 
ATOM     23  C   LIG    1        6.249   1.300  -0.506  0.00  0.00    +0.038 A 
ATOM     24  C   LIG    1        5.439   1.327   0.632  0.00  0.00    +0.057 A 
ATOM     25  C   LIG    1        4.714   0.195   0.996  0.00  0.00    +0.068 A 
BRANCH  24  26
ATOM     26  C   LIG    1        5.353   2.518   1.424  0.00  0.00    +0.099 C 
ATOM     27  N   LIG    1        5.277   3.477   2.072  0.00  0.00    -0.191 NA
ENDBRANCH  24  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5