REMARK  Name = BDB052958
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.679   1.855  -0.191  0.00  0.00    +0.149 C 
ENDROOT
BRANCH   1   3
ATOM      2  C   LIG    1        1.831   1.487  -0.452  0.00  0.00    +0.090 A 
ATOM      3  N   LIG    1        0.590   1.893  -0.917  0.00  0.00    -0.340 N 
ATOM      4  C   LIG    1        0.704   2.367  -2.203  0.00  0.00    +0.090 A 
ATOM      5  C   LIG    1        2.029   2.322  -2.576  0.00  0.00    -0.032 A 
ATOM      6  C   LIG    1        2.610   2.765  -3.869  0.00  0.00    +0.045 C 
ATOM      7  C   LIG    1        2.733   1.786  -1.467  0.00  0.00    +0.034 A 
BRANCH   2   8
ATOM      8  C   LIG    1        2.086   0.909   0.862  0.00  0.00    +0.209 C 
ATOM      9  O   LIG    1        1.296   0.984   1.802  0.00  0.00    -0.285 OA
BRANCH   8  13
ATOM     10  C   LIG    1        5.719  -1.231   1.672  0.00  0.00    +0.120 A 
ATOM     11  C   LIG    1        5.203  -0.315   2.594  0.00  0.00    +0.046 A 
ATOM     12  C   LIG    1        4.023   0.380   2.324  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1        3.354   0.172   1.114  0.00  0.00    +0.024 A 
ATOM     14  C   LIG    1        3.853  -0.760   0.197  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1        5.037  -1.454   0.474  0.00  0.00    +0.046 A 
BRANCH  10  17
ATOM     16  C   LIG    1        7.452  -2.777   1.159  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1        6.880  -1.839   2.062  0.00  0.00    -0.495 OA
ENDBRANCH  10  17
ENDBRANCH   8  13
ENDBRANCH   2   8
ENDBRANCH   1   3
BRANCH   1  18
ATOM     18  C   LIG    1       -1.252   0.465  -0.131  0.00  0.00    -0.005 C 
ATOM     19  C   LIG    1       -2.360   0.078  -0.783  0.00  0.00    +0.006 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.914  -1.280  -0.672  0.00  0.00    -0.013 A 
ATOM     21  C   LIG    1       -4.261  -1.534  -0.339  0.00  0.00    +0.047 A 
ATOM     22  C   LIG    1       -4.758  -2.848  -0.359  0.00  0.00    +0.033 A 
ATOM     23  C   LIG    1       -3.917  -3.907  -0.686  0.00  0.00    +0.042 A 
ATOM     24 CL   LIG    1       -4.528  -5.514  -0.694  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1       -2.583  -3.674  -1.004  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -2.087  -2.367  -1.005  0.00  0.00    +0.010 A 
BRANCH  21  27
ATOM     27  C   LIG    1       -5.226  -0.476   0.060  0.00  0.00    +0.263 C 
ATOM     28  N   LIG    1       -4.720   0.517   0.905  0.00  0.00    -0.186 N 
ATOM     29  H   LIG    1       -3.791   0.451   1.312  0.00  0.00    +0.176 HD
ATOM     30  O   LIG    1       -6.397  -0.535  -0.279  0.00  0.00    -0.269 OA
BRANCH  28  31
ATOM     31  S   LIG    1       -5.493   1.932   1.276  0.00  0.00    +0.043 S 
ATOM     32  O   LIG    1       -4.598   2.614   2.188  0.00  0.00    -0.155 OA
ATOM     33  O   LIG    1       -5.916   2.567   0.049  0.00  0.00    -0.155 OA
ATOM     34  C   LIG    1       -6.915   1.396   2.207  0.00  0.00    +0.218 C 
ENDBRANCH  28  31
ENDBRANCH  21  27
ENDBRANCH  19  20
ENDBRANCH   1  18
TORSDOF 8