REMARK  Name = BDB023739
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.253   1.301   1.234  0.00  0.00    +0.227 C 
ATOM      2  N   LIG    1       -0.686   0.371   1.639  0.00  0.00    -0.288 N 
ATOM      3  C   LIG    1       -1.069  -0.889   1.004  0.00  0.00    +0.144 C 
ATOM      4  C   LIG    1       -1.826  -1.657   2.088  0.00  0.00    +0.063 C 
ATOM      5  C   LIG    1       -2.416  -0.555   2.963  0.00  0.00    +0.134 C 
ATOM      6  C   LIG    1       -1.320   0.506   2.940  0.00  0.00    +0.139 C 
ATOM      7  O   LIG    1        0.554   2.233   1.987  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1       -1.977  -0.681  -0.215  0.00  0.00    +0.139 C 
ATOM      9  N   LIG    1       -1.906  -1.569  -1.278  0.00  0.00    -0.310 N 
ATOM     10  H   LIG    1       -1.674  -2.539  -1.089  0.00  0.00    +0.149 HD
ATOM     11  C   LIG    1       -2.994  -1.296  -2.216  0.00  0.00    +0.298 C 
ATOM     12  S   LIG    1       -3.719   0.282  -1.634  0.00  0.00    +0.087 S 
ATOM     13  O   LIG    1       -3.285   1.353  -2.507  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -5.113   0.068  -1.307  0.00  0.00    -0.150 OA
ATOM     15  N   LIG    1       -2.828   0.309  -0.253  0.00  0.00    -0.120 NA
ENDBRANCH   3   8
BRANCH   5  16
ATOM     16  O   LIG    1       -2.683  -1.059   4.260  0.00  0.00    -0.390 OA
ATOM     17  H   LIG    1       -2.991  -0.314   4.805  0.00  0.00    +0.210 HD
ENDBRANCH   5  16
BRANCH   1  18
ATOM     18  C   LIG    1        0.847   1.195  -0.185  0.00  0.00    +0.146 C 
BRANCH  18  23
ATOM     19  C   LIG    1        3.574  -2.926  -1.511  0.00  0.00    +0.069 C 
ATOM     20  C   LIG    1        2.910  -1.790  -0.835  0.00  0.00    +0.081 A 
ATOM     21  N   LIG    1        3.133  -1.556   0.463  0.00  0.00    -0.083 NA
ATOM     22  O   LIG    1        2.402  -0.426   0.775  0.00  0.00    -0.359 OA
ATOM     23  C   LIG    1        1.720  -0.007  -0.326  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1        2.012  -0.845  -1.377  0.00  0.00    +0.071 A 
ENDBRANCH  18  23
BRANCH  18  25
ATOM     25  C   LIG    1        1.565   2.509  -0.612  0.00  0.00    +0.002 C 
ATOM     26  C   LIG    1        1.669   2.623  -2.139  0.00  0.00    +0.008 C 
ATOM     27  C   LIG    1        2.953   2.705   0.011  0.00  0.00    +0.008 C 
ENDBRANCH  18  25
ENDBRANCH   1  18
TORSDOF 5