REMARK  Name = BDB058801
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.322  -1.511  -0.862  0.00  0.00    +0.060 A 
ATOM      2  C   LIG    1        0.045  -1.320   0.515  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -1.169  -0.687   0.888  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -1.431  -0.502   2.265  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -0.534  -0.913   3.251  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        0.653  -1.529   2.885  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -2.086  -0.261  -0.114  0.00  0.00    +0.038 A 
ATOM      8  C   LIG    1       -1.790  -0.508  -1.463  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1        0.935  -1.733   1.535  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -0.603  -1.128  -1.835  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   7  11
ATOM     11  N   LIG    1       -3.260   0.429   0.258  0.00  0.00    -0.316 N 
ATOM     12  C   LIG    1       -3.236   1.877  -0.115  0.00  0.00    +0.182 C 
ATOM     13  C   LIG    1       -4.694   2.200  -0.446  0.00  0.00    +0.035 C 
ATOM     14  C   LIG    1       -5.183   0.905  -1.070  0.00  0.00    +0.021 C 
ATOM     15  C   LIG    1       -4.526  -0.165  -0.205  0.00  0.00    +0.106 C 
BRANCH  12  16
ATOM     16  C   LIG    1       -2.709   2.767   1.005  0.00  0.00    +0.325 C 
ATOM     17  O   LIG    1       -1.876   3.654   0.877  0.00  0.00    -0.249 OA
BRANCH  16  18
ATOM     18  O   LIG    1       -3.267   2.545   2.215  0.00  0.00    -0.479 OA
ATOM     19  H   LIG    1       -2.789   3.159   2.809  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  12  16
ENDBRANCH   7  11
BRANCH   1  20
ATOM     20  N   LIG    1        1.578  -2.103  -1.263  0.00  0.00    -0.192 N 
BRANCH  20  21
ATOM     21  S   LIG    1        2.713  -1.057  -1.977  0.00  0.00    +0.075 S 
ATOM     22  O   LIG    1        3.888  -1.877  -2.232  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        2.091  -0.338  -3.067  0.00  0.00    -0.150 OA
BRANCH  21  28
ATOM     24  C   LIG    1        4.046   2.891   2.432  0.00  0.00    +0.044 C 
ATOM     25  C   LIG    1        3.706   1.904   1.353  0.00  0.00    -0.050 A 
ATOM     26  C   LIG    1        2.668   2.176   0.451  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1        2.367   1.275  -0.571  0.00  0.00    +0.029 A 
ATOM     28  C   LIG    1        3.100   0.092  -0.685  0.00  0.00    +0.109 A 
ATOM     29  C   LIG    1        4.160  -0.176   0.185  0.00  0.00    +0.029 A 
ATOM     30  C   LIG    1        4.460   0.732   1.202  0.00  0.00    +0.005 A 
ENDBRANCH  21  28
ENDBRANCH  20  21
BRANCH  20  31
ATOM     31  C   LIG    1        1.505  -3.470  -1.829  0.00  0.00    +0.251 C 
BRANCH  31  32
ATOM     32  C   LIG    1        1.465  -3.595  -3.335  0.00  0.00    +0.324 C 
ATOM     33  O   LIG    1        0.433  -3.780  -3.968  0.00  0.00    -0.249 OA
BRANCH  32  34
ATOM     34  O   LIG    1        2.670  -3.503  -3.944  0.00  0.00    -0.479 OA
ATOM     35  H   LIG    1        3.414  -3.220  -3.360  0.00  0.00    +0.295 HD
ENDBRANCH  32  34
ENDBRANCH  31  32
ENDBRANCH  20  31
ENDBRANCH   1  20
TORSDOF 9