REMARK  Name = BDB039884
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.914   0.559  -1.875  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -2.086   1.214  -1.482  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -2.150   1.683  -0.586  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.892  -0.254  -2.787  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  12
ATOM      5  C   LIG    1        4.402   0.740   0.827  0.00  0.00    +0.051 A 
ATOM      6  C   LIG    1        3.906   1.864   1.528  0.00  0.00    +0.063 A 
ATOM      7 CL   LIG    1        4.848   2.731   2.697  0.00  0.00    -0.082 Cl
ATOM      8  C   LIG    1        2.605   2.359   1.310  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1        1.782   1.720   0.370  0.00  0.00    +0.022 A 
ATOM     10  C   LIG    1        2.287   0.625  -0.310  0.00  0.00    +0.138 A 
ATOM     11  O   LIG    1        1.359   0.137  -1.175  0.00  0.00    -0.450 OA
ATOM     12  C   LIG    1        0.232   0.910  -1.059  0.00  0.00    +0.192 A 
ATOM     13  C   LIG    1        0.461   1.903  -0.118  0.00  0.00    +0.063 A 
ATOM     14  C   LIG    1        3.566   0.111  -0.119  0.00  0.00    +0.071 A 
BRANCH   5  16
ATOM     15  C   LIG    1        6.757   0.981   0.403  0.00  0.00    +0.129 C 
ATOM     16  N   LIG    1        5.683   0.164   0.968  0.00  0.00    -0.335 N 
ATOM     17  C   LIG    1        5.959  -0.404   2.287  0.00  0.00    +0.129 C 
ENDBRANCH   5  16
ENDBRANCH   1  12
BRANCH   2  18
ATOM     18  S   LIG    1       -3.570   0.947  -2.164  0.00  0.00    +0.075 S 
ATOM     19  O   LIG    1       -4.531   1.631  -1.324  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.472   1.284  -3.569  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -3.881  -0.800  -2.005  0.00  0.00    +0.116 A 
ATOM     22  C   LIG    1       -3.690  -1.498  -0.794  0.00  0.00    +0.009 A 
ATOM     23  C   LIG    1       -3.981  -2.878  -0.786  0.00  0.00    +0.010 A 
ATOM     24  C   LIG    1       -4.438  -3.537  -1.930  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -4.612  -2.833  -3.115  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -4.335  -1.468  -3.156  0.00  0.00    +0.029 A 
BRANCH  22  27
ATOM     27  C   LIG    1       -3.184  -0.897   0.450  0.00  0.00    -0.016 A 
ATOM     28  C   LIG    1       -3.970  -0.025   1.216  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1       -3.465   0.556   2.382  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -2.172   0.261   2.808  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -1.385  -0.624   2.074  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -1.890  -1.202   0.908  0.00  0.00    +0.008 A 
ENDBRANCH  22  27
ENDBRANCH  18  21
ENDBRANCH   2  18
TORSDOF 5