REMARK  Name = BDB054005
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.015  -1.949  -1.458  0.00  0.00    +0.063 A 
ATOM      2  N   LIG    1       -3.031  -1.248  -2.085  0.00  0.00    -0.260 N 
ATOM      3  N   LIG    1       -4.215  -1.907  -2.073  0.00  0.00    -0.175 NA
ATOM      4  C   LIG    1       -3.942  -3.039  -1.429  0.00  0.00    +0.067 A 
ATOM      5  C   LIG    1       -2.604  -3.118  -1.013  0.00  0.00    +0.052 A 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -5.005  -4.135  -1.157  0.00  0.00    +0.040 C 
ATOM      7  C   LIG    1       -4.835  -5.496  -1.783  0.00  0.00    +0.010 C 
ATOM      8  C   LIG    1       -5.913  -4.576  -2.277  0.00  0.00    +0.010 C 
ENDBRANCH   4   6
BRANCH   1  10
ATOM      9  C   LIG    1        0.113  -1.775  -0.362  0.00  0.00    +0.071 C 
ATOM     10  C   LIG    1       -0.696  -1.433  -1.376  0.00  0.00    +0.032 C 
BRANCH   9  13
ATOM     11  N   LIG    1        2.161  -1.571   0.866  0.00  0.00    -0.186 N 
ATOM     12  H   LIG    1        1.716  -2.084   1.620  0.00  0.00    +0.176 HD
ATOM     13  C   LIG    1        1.488  -1.225  -0.305  0.00  0.00    +0.256 C 
ATOM     14  O   LIG    1        1.961  -0.515  -1.176  0.00  0.00    -0.269 OA
BRANCH  11  15
ATOM     15  S   LIG    1        3.785  -1.350   1.117  0.00  0.00    +0.045 S 
ATOM     16  O   LIG    1        4.004  -1.829   2.467  0.00  0.00    -0.155 OA
ATOM     17  O   LIG    1        4.507  -1.921   0.004  0.00  0.00    -0.155 OA
BRANCH  15  18
ATOM     18  C   LIG    1        3.964   0.436   1.122  0.00  0.00    +0.189 C 
BRANCH  18  19
ATOM     19  C   LIG    1        5.391   0.839   1.481  0.00  0.00    +0.024 C 
BRANCH  19  20
ATOM     20  C   LIG    1        5.566   2.358   1.429  0.00  0.00    +0.001 C 
BRANCH  20  22
ATOM     21  C   LIG    1        7.454   2.554   3.133  0.00  0.00    +0.004 C 
ATOM     22  C   LIG    1        7.001   2.812   1.705  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH  11  15
ENDBRANCH   9  13
ENDBRANCH   1  10
BRANCH   2  23
ATOM     23  C   LIG    1       -2.993   0.085  -2.692  0.00  0.00    +0.180 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.038   1.182  -1.651  0.00  0.00    -0.008 A 
ATOM     25  C   LIG    1       -2.049   2.171  -1.533  0.00  0.00    +0.046 A 
ATOM     26 CL   LIG    1       -0.679   2.238  -2.582  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -2.143   3.164  -0.551  0.00  0.00    +0.032 A 
ATOM     28  C   LIG    1       -3.238   3.208   0.326  0.00  0.00    +0.056 A 
ATOM     29  C   LIG    1       -4.234   2.232   0.205  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1       -4.139   1.240  -0.773  0.00  0.00    +0.007 A 
BRANCH  28  31
ATOM     31  C   LIG    1       -3.320   4.267   1.396  0.00  0.00    +0.417 C 
ATOM     32  F   LIG    1       -2.634   3.914   2.519  0.00  0.00    -0.166 F 
ATOM     33  F   LIG    1       -4.595   4.527   1.799  0.00  0.00    -0.166 F 
ATOM     34  F   LIG    1       -2.803   5.464   1.000  0.00  0.00    -0.166 F 
ENDBRANCH  28  31
ENDBRANCH  23  24
ENDBRANCH   2  23
TORSDOF 11