REMARK  Name = BDB000961
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -5.194   0.468   0.314  0.00  0.00    +0.064 A 
ATOM      2  C   LIG    1       -3.897   0.008   0.617  0.00  0.00    +0.101 A 
ATOM      3  C   LIG    1       -3.644  -0.515   1.882  0.00  0.00    +0.067 A 
ATOM      4  N   LIG    1       -2.318  -0.864   1.854  0.00  0.00    -0.342 N 
ATOM      5  H   LIG    1       -1.801  -1.277   2.618  0.00  0.00    +0.167 HD
ATOM      6  C   LIG    1       -1.813  -0.555   0.615  0.00  0.00    +0.111 A 
ATOM      7  C   LIG    1       -4.614  -0.613   2.883  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1       -5.896  -0.153   2.569  0.00  0.00    +0.003 A 
ATOM      9  N   LIG    1       -2.745  -0.027  -0.151  0.00  0.00    -0.231 NA
ATOM     10  C   LIG    1       -6.185   0.378   1.309  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   6  11
ATOM     11  C   LIG    1       -0.383  -0.802   0.244  0.00  0.00    +0.057 C 
ATOM     12  C   LIG    1       -0.287  -1.635  -1.037  0.00  0.00    +0.028 C 
ATOM     13  C   LIG    1        1.168  -1.947  -1.386  0.00  0.00    +0.110 C 
ATOM     14  N   LIG    1        2.087  -0.844  -0.979  0.00  0.00    -0.177 NA
ATOM     15  C   LIG    1        1.429   0.483  -1.008  0.00  0.00    +0.110 C 
ATOM     16  C   LIG    1        0.379   0.527   0.100  0.00  0.00    +0.028 C 
BRANCH  14  17
ATOM     17  S   LIG    1        3.613  -0.932  -1.752  0.00  0.00    +0.061 S 
ATOM     18  O   LIG    1        4.110  -2.283  -1.603  0.00  0.00    -0.153 OA
ATOM     19  O   LIG    1        3.467  -0.320  -3.056  0.00  0.00    -0.153 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.625   0.116  -0.738  0.00  0.00    +0.105 A 
ATOM     21  C   LIG    1        4.870  -0.259   0.587  0.00  0.00    +0.028 A 
ATOM     22  C   LIG    1        5.663   0.556   1.393  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        6.207   1.733   0.875  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        5.965   2.098  -0.452  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        5.173   1.287  -1.266  0.00  0.00    +0.028 A 
ENDBRANCH  17  20
ENDBRANCH  14  17
ENDBRANCH   6  11
BRANCH   1  29
ATOM     26  N   LIG    1       -4.551   1.101  -1.945  0.00  0.00    -0.325 N 
ATOM     27  H   LIG    1       -3.613   0.763  -1.740  0.00  0.00    +0.145 HD
ATOM     28  H   LIG    1       -4.761   1.476  -2.858  0.00  0.00    +0.145 HD
ATOM     29  C   LIG    1       -5.542   1.037  -1.009  0.00  0.00    +0.244 C 
ATOM     30  O   LIG    1       -6.673   1.435  -1.258  0.00  0.00    -0.270 OA
ENDBRANCH   1  29
TORSDOF 4