REMARK  Name = BDB047719
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.048   1.847   0.510  0.00  0.00    -0.492 OA
ENDROOT
BRANCH   1   5
ATOM      2  C   LIG    1       -3.507  -0.344   0.719  0.00  0.00    -0.046 A 
ATOM      3  C   LIG    1       -2.755  -0.387  -0.463  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -1.559   0.332  -0.578  0.00  0.00    +0.046 A 
ATOM      5  C   LIG    1       -1.095   1.097   0.491  0.00  0.00    +0.121 A 
ATOM      6  C   LIG    1       -1.835   1.130   1.675  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1       -3.028   0.414   1.793  0.00  0.00    +0.007 A 
BRANCH   2   8
ATOM      8  C   LIG    1       -4.810  -1.104   0.827  0.00  0.00    +0.053 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -6.109  -0.316   0.506  0.00  0.00    +0.068 C 
ATOM     10  C   LIG    1       -6.315   0.905   1.422  0.00  0.00    +0.023 C 
BRANCH   9  12
ATOM     11  C   LIG    1       -7.626  -1.775   2.088  0.00  0.00    +0.005 C 
ATOM     12  C   LIG    1       -7.338  -1.274   0.677  0.00  0.00    +0.015 C 
ENDBRANCH   9  12
BRANCH   9  13
ATOM     13  C   LIG    1       -6.102   0.115  -0.974  0.00  0.00    +0.311 C 
ATOM     14  O   LIG    1       -6.720  -0.466  -1.858  0.00  0.00    -0.250 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -5.337   1.188  -1.272  0.00  0.00    -0.480 OA
ATOM     16  H   LIG    1       -4.764   1.508  -0.550  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   9  13
ENDBRANCH   8   9
ENDBRANCH   2   8
ENDBRANCH   1   5
BRANCH   1  17
ATOM     17  C   LIG    1        0.855   1.827  -0.669  0.00  0.00    +0.232 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.078   2.703  -0.405  0.00  0.00    +0.082 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.968   2.837  -1.635  0.00  0.00    +0.232 C 
BRANCH  19  20
ATOM     20  O   LIG    1        3.348   1.567  -2.160  0.00  0.00    -0.490 OA
BRANCH  20  21
ATOM     21  C   LIG    1        4.400   0.885  -1.614  0.00  0.00    +0.139 A 
ATOM     22  C   LIG    1        4.656  -0.396  -2.133  0.00  0.00    +0.086 A 
ATOM     23 CL   LIG    1        3.670  -1.062  -3.392  0.00  0.00    -0.080 Cl
ATOM     24  C   LIG    1        5.710  -1.180  -1.647  0.00  0.00    +0.072 A 
ATOM     25  C   LIG    1        6.526  -0.690  -0.631  0.00  0.00    +0.158 A 
ATOM     26  C   LIG    1        6.277   0.581  -0.109  0.00  0.00    +0.052 A 
ATOM     27  C   LIG    1        5.224   1.365  -0.595  0.00  0.00    +0.051 A 
BRANCH  25  28
ATOM     28  O   LIG    1        7.586  -1.352  -0.067  0.00  0.00    -0.346 OA
BRANCH  28  29
ATOM     29  S   LIG    1        8.046  -2.842  -0.541  0.00  0.00    +0.118 S 
ATOM     30  O   LIG    1        7.030  -3.803  -0.165  0.00  0.00    -0.137 OA
ATOM     31  O   LIG    1        8.579  -2.775  -1.887  0.00  0.00    -0.137 OA
ATOM     32  C   LIG    1        9.408  -3.009   0.584  0.00  0.00    +0.242 C 
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 13