REMARK  Name = BDB039900
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.272  -2.149   1.647  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -2.573  -1.795   1.267  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -2.702  -0.991   0.650  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.024  -2.795   2.655  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        3.819  -0.523  -1.040  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.182  -1.078   0.088  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        1.792  -1.210   0.082  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        0.979  -0.844  -0.975  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.346  -1.147  -0.569  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -0.271  -1.669   0.714  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        1.585  -0.310  -2.117  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.045  -1.714   1.100  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        2.988  -0.165  -2.124  0.00  0.00    +0.024 A 
BRANCH   5  14
ATOM     14  N   LIG    1        5.210  -0.372  -1.101  0.00  0.00    -0.331 N 
ATOM     15  C   LIG    1        5.805   0.401  -2.195  0.00  0.00    +0.129 C 
BRANCH  14  16
ATOM     16  C   LIG    1        6.044  -0.458   0.118  0.00  0.00    +0.133 C 
BRANCH  16  17
ATOM     17  C   LIG    1        5.959   0.808   0.985  0.00  0.00    +0.178 C 
BRANCH  17  19
ATOM     18  C   LIG    1        6.592   3.077   1.127  0.00  0.00    +0.194 C 
ATOM     19  O   LIG    1        6.702   1.875   0.377  0.00  0.00    -0.381 OA
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH   5  14
ENDBRANCH   1  10
BRANCH   2  20
ATOM     20  S   LIG    1       -3.879  -2.028   2.267  0.00  0.00    +0.077 S 
ATOM     21  O   LIG    1       -3.732  -1.198   3.443  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -4.119  -3.454   2.354  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -5.253  -1.353   1.365  0.00  0.00    +0.134 A 
ATOM     24  C   LIG    1       -5.070  -0.260   0.516  0.00  0.00    +0.098 A 
ATOM     25  C   LIG    1       -6.219   0.225  -0.147  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -6.085   1.329  -0.997  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1       -4.847   1.932  -1.170  0.00  0.00    +0.023 A 
ATOM     28  C   LIG    1       -3.759   1.408  -0.493  0.00  0.00    +0.039 A 
ATOM     29  C   LIG    1       -2.406   2.040  -0.643  0.00  0.00    +0.065 C 
ATOM     30  C   LIG    1       -7.475  -0.381   0.037  0.00  0.00    +0.010 A 
ATOM     31  C   LIG    1       -7.617  -1.478   0.881  0.00  0.00    +0.003 A 
ATOM     32  N   LIG    1       -3.855   0.318   0.310  0.00  0.00    -0.250 NA
ATOM     33  C   LIG    1       -6.504  -1.967   1.549  0.00  0.00    +0.031 A 
ENDBRANCH  20  23
ENDBRANCH   2  20
TORSDOF 7