REMARK  Name = BDB052588
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.244  -0.174   0.405  0.00  0.00    +0.138 A 
ATOM      2  C   LIG    1        1.117  -0.643  -0.259  0.00  0.00    +0.130 A 
ATOM      3  C   LIG    1       -0.061   0.060  -0.078  0.00  0.00    +0.117 A 
ATOM      4  N   LIG    1       -0.138   1.133   0.737  0.00  0.00    -0.215 NA
ATOM      5  C   LIG    1        0.984   1.498   1.368  0.00  0.00    +0.191 A 
ATOM      6  N   LIG    1        2.166   0.886   1.230  0.00  0.00    -0.206 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1        3.475  -0.853   0.292  0.00  0.00    -0.328 N 
ATOM      8  H   LIG    1        3.653  -1.071  -0.691  0.00  0.00    +0.147 HD
BRANCH   7   9
ATOM      9  C   LIG    1        4.615  -0.200   0.933  0.00  0.00    +0.102 C 
BRANCH   9  11
ATOM     10  C   LIG    1        6.410  -1.092  -0.640  0.00  0.00    +0.005 C 
ATOM     11  C   LIG    1        5.873  -1.059   0.784  0.00  0.00    +0.015 C 
ENDBRANCH   9  11
ENDBRANCH   7   9
ENDBRANCH   1   7
BRANCH   2  12
ATOM     12  C   LIG    1        1.232  -1.801  -1.144  0.00  0.00    +0.343 C 
ATOM     13  O   LIG    1        2.024  -1.906  -2.062  0.00  0.00    -0.245 OA
BRANCH  12  14
ATOM     14  O   LIG    1        0.413  -2.800  -0.775  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        0.594  -3.525  -1.410  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH   2  12
BRANCH   5  16
ATOM     16  S   LIG    1        0.946   2.893   2.466  0.00  0.00    -0.089 S 
ATOM     17  C   LIG    1       -0.774   3.419   2.276  0.00  0.00    +0.093 C 
ENDBRANCH   5  16
BRANCH   3  18
ATOM     18  S   LIG    1       -1.558  -0.314  -0.992  0.00  0.00    -0.100 S 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.807   0.470   0.078  0.00  0.00    +0.111 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.205   0.168  -0.401  0.00  0.00    -0.037 A 
ATOM     21  C   LIG    1       -4.889  -0.965   0.063  0.00  0.00    +0.004 A 
ATOM     22  C   LIG    1       -6.179  -1.249  -0.388  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -6.797  -0.407  -1.311  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -6.124   0.717  -1.787  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -4.834   1.002  -1.337  0.00  0.00    +0.004 A 
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   3  18
TORSDOF 9