REMARK  Name = BDB004565
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.738   0.443   0.202  0.00  0.00    +0.130 A 
ATOM      2  C   LIG    1       -2.699  -0.359  -0.449  0.00  0.00    +0.041 A 
ATOM      3  C   LIG    1       -4.050  -0.080  -0.168  0.00  0.00    +0.088 A 
ATOM      4  C   LIG    1       -5.027  -0.881  -0.798  0.00  0.00    +0.063 A 
ATOM      5  C   LIG    1       -4.666  -1.914  -1.685  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1       -3.334  -2.169  -1.968  0.00  0.00    +0.002 A 
ATOM      7  N   LIG    1       -4.377   0.927   0.674  0.00  0.00    -0.235 NA
ATOM      8  C   LIG    1       -3.383   1.643   1.213  0.00  0.00    +0.223 A 
ATOM      9  C   LIG    1       -2.358  -1.396  -1.355  0.00  0.00    +0.013 A 
ATOM     10  N   LIG    1       -2.081   1.451   1.018  0.00  0.00    -0.220 NA
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -6.498  -0.702  -0.584  0.00  0.00    +0.244 C 
ATOM     12  O   LIG    1       -7.321  -1.411  -1.154  0.00  0.00    -0.270 OA
ATOM     13  N   LIG    1       -6.918   0.275   0.268  0.00  0.00    -0.325 N 
ATOM     14  H   LIG    1       -6.252   0.885   0.731  0.00  0.00    +0.145 HD
ATOM     15  H   LIG    1       -7.909   0.414   0.404  0.00  0.00    +0.145 HD
ENDBRANCH   4  11
BRANCH   1  16
ATOM     16  N   LIG    1       -0.366   0.204  -0.026  0.00  0.00    -0.324 N 
ATOM     17  H   LIG    1       -0.160  -0.772   0.170  0.00  0.00    +0.148 HD
BRANCH  16  18
ATOM     18  C   LIG    1        0.545   1.083   0.697  0.00  0.00    +0.138 C 
BRANCH  18  22
ATOM     19  C   LIG    1        4.581  -0.099  -0.245  0.00  0.00    +0.088 A 
ATOM     20  C   LIG    1        4.079  -0.327   1.039  0.00  0.00    +0.027 A 
ATOM     21  C   LIG    1        2.774   0.063   1.346  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1        1.967   0.675   0.375  0.00  0.00    -0.030 A 
ATOM     23  C   LIG    1        2.484   0.879  -0.916  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1        3.786   0.490  -1.230  0.00  0.00    +0.027 A 
BRANCH  19  26
ATOM     25  C   LIG    1        7.196   0.847  -0.337  0.00  0.00    +0.200 C 
ATOM     26  S   LIG    1        6.235  -0.611  -0.646  0.00  0.00    -0.006 S 
ATOM     27  O   LIG    1        6.627  -1.622   0.318  0.00  0.00    -0.170 OA
ATOM     28  O   LIG    1        6.274  -0.886  -2.069  0.00  0.00    -0.170 OA
ENDBRANCH  19  26
ENDBRANCH  18  22
ENDBRANCH  16  18
ENDBRANCH   1  16
TORSDOF 5