REMARK  Name = BDB039714
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.311  -1.714   0.590  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.495  -1.000   0.347  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.471  -0.041   0.033  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.311  -2.867   0.993  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.344   0.065  -0.180  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -3.446  -0.972   0.143  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -2.076  -0.700   0.134  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.527   0.528  -0.187  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.120   0.367  -0.073  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.112  -0.946   0.311  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.397   1.569  -0.528  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -1.095  -1.590   0.435  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.783   1.315  -0.522  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.607   1.015  -0.000  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.733  -0.141  -0.206  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -6.273  -1.423   0.245  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.987  -1.619   0.739  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1        4.263  -2.701  -0.182  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.092  -1.784   2.170  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        5.078  -0.279   0.298  0.00  0.00    +0.122 A 
ATOM     21  C   LIG    1        4.987   0.987   0.888  0.00  0.00    +0.044 A 
ATOM     22 BR   LIG    1        3.685   1.487   2.177  0.00  0.00    -0.048 Br
ATOM     23  C   LIG    1        5.887   1.990   0.502  0.00  0.00    +0.017 A 
ATOM     24  C   LIG    1        6.867   1.734  -0.459  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        6.956   0.475  -1.044  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        6.067  -0.531  -0.667  0.00  0.00    +0.030 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4