REMARK  Name = BDB001781
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.381  -0.544  -0.071  0.00  0.00    +0.073 A 
ATOM      2  N   LIG    1        0.621  -1.658  -0.064  0.00  0.00    -0.239 NA
ATOM      3  C   LIG    1       -0.709  -1.461  -0.009  0.00  0.00    +0.113 A 
ATOM      4  C   LIG    1       -1.382  -0.244   0.024  0.00  0.00    +0.038 A 
ATOM      5  C   LIG    1       -2.807  -0.478   0.068  0.00  0.00    +0.067 A 
ATOM      6  C   LIG    1       -3.136  -1.819   0.082  0.00  0.00    +0.148 A 
ATOM      7  C   LIG    1       -0.556   0.912   0.002  0.00  0.00    -0.004 A 
ATOM      8  S   LIG    1       -1.747  -2.807   0.015  0.00  0.00    -0.049 S 
ATOM      9  C   LIG    1        0.836   0.735  -0.046  0.00  0.00    +0.037 A 
ENDROOT
BRANCH   1  14
ATOM     10  C   LIG    1        7.120  -1.504  -0.331  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1        5.642  -1.268  -0.237  0.00  0.00    -0.050 A 
ATOM     12  C   LIG    1        5.142  -0.154   0.441  0.00  0.00    +0.004 A 
ATOM     13  C   LIG    1        3.763   0.081   0.504  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1        2.842  -0.779  -0.122  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1        3.367  -1.892  -0.804  0.00  0.00    +0.010 A 
ATOM     16  C   LIG    1        4.744  -2.131  -0.869  0.00  0.00    +0.004 A 
ENDBRANCH   1  14
BRANCH   7  17
ATOM     17  C   LIG    1       -1.128   2.256   0.034  0.00  0.00    -0.017 A 
ATOM     18  C   LIG    1       -1.532   2.892  -1.150  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1       -2.084   4.175  -1.116  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -2.235   4.837   0.100  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -1.833   4.221   1.283  0.00  0.00    +0.001 A 
ATOM     22  C   LIG    1       -1.280   2.939   1.250  0.00  0.00    +0.008 A 
ENDBRANCH   7  17
BRANCH   6  23
ATOM     23  S   LIG    1       -4.692  -2.673   0.121  0.00  0.00    +0.002 S 
ATOM     24  O   LIG    1       -5.685  -1.648   0.389  0.00  0.00    -0.169 OA
ATOM     25  O   LIG    1       -4.527  -3.814   0.998  0.00  0.00    -0.169 OA
ATOM     26  C   LIG    1       -4.901  -3.239  -1.547  0.00  0.00    +0.201 C 
ENDBRANCH   6  23
BRANCH   5  27
ATOM     27  N   LIG    1       -3.747   0.497   0.081  0.00  0.00    -0.356 N 
ATOM     28  H   LIG    1       -4.714   0.277   0.342  0.00  0.00    +0.142 HD
ATOM     29  H   LIG    1       -3.510   1.464   0.298  0.00  0.00    +0.142 HD
ENDBRANCH   5  27
TORSDOF 4