REMARK  Name = BDB052592
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.280   1.915   0.178  0.00  0.00    +0.190 A 
ATOM      2  N   LIG    1       -2.304   1.247  -0.359  0.00  0.00    -0.220 NA
ATOM      3  C   LIG    1       -2.292  -0.096  -0.213  0.00  0.00    +0.098 A 
ATOM      4  C   LIG    1       -1.279  -0.768   0.445  0.00  0.00    +0.125 A 
ATOM      5  C   LIG    1       -0.222   0.000   0.920  0.00  0.00    +0.138 A 
ATOM      6  N   LIG    1       -0.243   1.343   0.808  0.00  0.00    -0.206 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -3.400  -0.762  -0.903  0.00  0.00    +0.039 A 
ATOM      8  S   LIG    1       -5.018  -0.405  -0.454  0.00  0.00    -0.095 S 
ATOM      9  C   LIG    1       -5.650  -1.492  -1.612  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1       -4.657  -2.115  -2.333  0.00  0.00    +0.008 A 
ATOM     11  C   LIG    1       -3.358  -1.693  -1.926  0.00  0.00    +0.018 A 
ENDBRANCH   3   7
BRANCH   1  13
ATOM     12  C   LIG    1       -0.291   4.149   1.420  0.00  0.00    +0.093 C 
ATOM     13  S   LIG    1       -1.295   3.679  -0.009  0.00  0.00    -0.089 S 
ENDBRANCH   1  13
BRANCH   4  14
ATOM     14  C   LIG    1       -1.264  -2.222   0.610  0.00  0.00    +0.342 C 
ATOM     15  O   LIG    1       -0.318  -2.948   0.367  0.00  0.00    -0.245 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -2.408  -2.685   1.140  0.00  0.00    -0.477 OA
ATOM     17  H   LIG    1       -2.276  -3.651   1.241  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH   4  14
BRANCH   5  18
ATOM     18  N   LIG    1        0.838  -0.600   1.625  0.00  0.00    -0.324 N 
ATOM     19  H   LIG    1        1.090  -1.487   1.180  0.00  0.00    +0.148 HD
BRANCH  18  20
ATOM     20  C   LIG    1        2.027   0.211   1.867  0.00  0.00    +0.138 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.964   0.166   0.681  0.00  0.00    -0.030 A 
ATOM     22  C   LIG    1        2.970   1.200  -0.266  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1        3.820   1.144  -1.371  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        4.670   0.054  -1.544  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        4.669  -0.984  -0.615  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        3.819  -0.931   0.491  0.00  0.00    +0.005 A 
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH   5  18
TORSDOF 7