REMARK  Name = BDB050817
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.829  -0.678  -0.782  0.00  0.00    -0.030 A 
ATOM      2  C   LIG    1       -1.829   0.094  -1.428  0.00  0.00    +0.026 A 
ATOM      3  C   LIG    1       -0.708  -0.499  -2.024  0.00  0.00    +0.031 A 
ATOM      4  C   LIG    1        0.163   0.490  -2.604  0.00  0.00    +0.020 A 
ATOM      5  C   LIG    1       -0.293   1.774  -2.445  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -0.568  -1.909  -1.960  0.00  0.00    +0.129 A 
ATOM      7  C   LIG    1       -1.570  -2.687  -1.377  0.00  0.00    +0.046 A 
ATOM      8  S   LIG    1       -1.772   1.817  -1.607  0.00  0.00    -0.096 S 
ATOM      9  C   LIG    1       -2.672  -2.079  -0.791  0.00  0.00    +0.008 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1       -4.027  -0.087  -0.058  0.00  0.00    +0.079 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -3.748   0.091   1.444  0.00  0.00    +0.230 C 
BRANCH  11  13
ATOM     12  C   LIG    1       -2.275   1.311   2.855  0.00  0.00    +0.195 C 
ATOM     13  O   LIG    1       -2.978   1.284   1.621  0.00  0.00    -0.368 OA
ENDBRANCH  11  13
BRANCH  11  14
ATOM     14  C   LIG    1       -5.085   0.147   2.190  0.00  0.00    +0.334 C 
ATOM     15  O   LIG    1       -5.549   1.081   2.824  0.00  0.00    -0.248 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -5.762  -1.022   2.139  0.00  0.00    -0.479 OA
ATOM     17  H   LIG    1       -6.571  -0.840   2.664  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH  10  11
ENDBRANCH   1  10
BRANCH   6  18
ATOM     18  O   LIG    1        0.555  -2.469  -2.519  0.00  0.00    -0.491 OA
BRANCH  18  19
ATOM     19  C   LIG    1        1.248  -3.432  -1.714  0.00  0.00    +0.235 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.666  -2.964  -0.314  0.00  0.00    +0.100 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.405  -1.675  -0.295  0.00  0.00    +0.086 A 
ATOM     22  C   LIG    1        3.626  -1.330  -0.834  0.00  0.00    +0.126 A 
ATOM     23  C   LIG    1        4.665  -2.036  -1.600  0.00  0.00    +0.088 C 
ATOM     24  O   LIG    1        3.837  -0.003  -0.580  0.00  0.00    -0.440 OA
ATOM     25  C   LIG    1        2.721   0.393   0.113  0.00  0.00    +0.228 A 
ATOM     26  N   LIG    1        1.861  -0.580   0.337  0.00  0.00    -0.214 NA
BRANCH  25  27
ATOM     27  C   LIG    1        2.620   1.805   0.465  0.00  0.00    +0.037 A 
ATOM     28  C   LIG    1        3.698   2.690   0.315  0.00  0.00    +0.013 A 
ATOM     29  C   LIG    1        3.563   4.040   0.650  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        2.349   4.523   1.134  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        1.268   3.657   1.287  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        1.405   2.307   0.957  0.00  0.00    +0.013 A 
ENDBRANCH  25  27
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   6  18
TORSDOF 10