REMARK  Name = BDB002688
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.825  -3.128  -0.569  0.00  0.00    -0.280 NA
ATOM      2  H   LIG    1        2.893  -3.736   0.248  0.00  0.00    +0.118 HD
ENDROOT
BRANCH   1   3
ATOM      3  S   LIG    1        4.379  -2.812  -1.182  0.00  0.00    +0.039 S 
ATOM      4  O   LIG    1        5.297  -3.669  -0.452  0.00  0.00    -0.155 OA
ATOM      5  O   LIG    1        4.360  -2.829  -2.631  0.00  0.00    -0.155 OA
BRANCH   3   6
ATOM      6  C   LIG    1        4.713  -1.138  -0.670  0.00  0.00    +0.105 A 
ATOM      7  C   LIG    1        4.348  -0.080  -1.510  0.00  0.00    +0.061 A 
ATOM      8  C   LIG    1        4.619   1.224  -1.093  0.00  0.00    +0.128 A 
ATOM      9  C   LIG    1        5.261   1.474   0.131  0.00  0.00    +0.033 A 
ATOM     10  C   LIG    1        5.633   0.405   0.949  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1        5.362  -0.903   0.548  0.00  0.00    +0.028 A 
BRANCH   8  12
ATOM     12  N   LIG    1        4.237   2.354  -1.945  0.00  0.00    +0.056 N 
ATOM     13  O   LIG    1        4.224   3.484  -1.430  0.00  0.00    -0.126 OA
ATOM     14  O   LIG    1        3.982   2.129  -3.136  0.00  0.00    -0.126 OA
ENDBRANCH   8  12
ENDBRANCH   3   6
ENDBRANCH   1   3
BRANCH   1  15
ATOM     15  N   LIG    1        1.876  -2.017  -0.409  0.00  0.00    +0.429 NA
BRANCH  15  16
ATOM     16  C   LIG    1        0.666  -2.514  -0.117  0.00  0.00    -0.096 C 
BRANCH  16  20
ATOM     17  C   LIG    1       -2.750   0.082   0.640  0.00  0.00    +0.030 A 
ATOM     18  C   LIG    1       -2.814  -1.319   0.735  0.00  0.00    +0.023 A 
ATOM     19  C   LIG    1       -1.704  -2.146   0.488  0.00  0.00    +0.003 A 
ATOM     20  C   LIG    1       -0.469  -1.607   0.133  0.00  0.00    -0.068 A 
ATOM     21  C   LIG    1       -0.381  -0.220   0.030  0.00  0.00    +0.003 A 
ATOM     22  C   LIG    1       -1.495   0.600   0.279  0.00  0.00    +0.023 A 
BRANCH  17  23
ATOM     23  N   LIG    1       -3.853   0.899   0.888  0.00  0.00    -0.330 N 
BRANCH  23  25
ATOM     24  C   LIG    1       -3.886   3.103  -0.229  0.00  0.00    +0.024 C 
ATOM     25  C   LIG    1       -3.698   2.345   1.077  0.00  0.00    +0.102 C 
ENDBRANCH  23  25
BRANCH  23  26
ATOM     26  C   LIG    1       -5.213   0.357   0.974  0.00  0.00    +0.102 C 
ATOM     27  C   LIG    1       -5.750  -0.050  -0.392  0.00  0.00    +0.024 C 
ENDBRANCH  23  26
ENDBRANCH  17  23
ENDBRANCH  16  20
ENDBRANCH  15  16
ENDBRANCH   1  15
TORSDOF 9