REMARK  Name = BDB001497
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.697   0.876   0.826  0.00  0.00    +0.136 A 
ATOM      2  O   LIG    1       -1.889   0.357  -0.139  0.00  0.00    -0.455 OA
ATOM      3  C   LIG    1       -0.679  -0.000   0.422  0.00  0.00    +0.130 A 
ATOM      4  C   LIG    1       -0.768   0.282   1.780  0.00  0.00    +0.050 A 
ATOM      5  C   LIG    1       -2.042   0.848   2.034  0.00  0.00    +0.050 A 
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1        0.344  -0.580  -0.379  0.00  0.00    +0.066 C 
ATOM      7  C   LIG    1        1.665  -0.523  -0.163  0.00  0.00    +0.084 A 
ATOM      8  C   LIG    1        2.577  -1.190  -1.143  0.00  0.00    +0.273 A 
ATOM      9  O   LIG    1        2.297  -1.827  -2.141  0.00  0.00    -0.266 OA
ATOM     10  N   LIG    1        3.864  -0.961  -0.719  0.00  0.00    -0.236 N 
ATOM     11  C   LIG    1        4.031  -0.231   0.413  0.00  0.00    +0.183 A 
ATOM     12  N   LIG    1        5.277  -0.053   0.760  0.00  0.00    -0.219 NA
ATOM     13  C   LIG    1        5.974  -0.721  -0.226  0.00  0.00    +0.111 A 
ATOM     14  C   LIG    1        7.351  -0.891  -0.408  0.00  0.00    +0.048 A 
ATOM     15  C   LIG    1        7.754  -1.630  -1.521  0.00  0.00    +0.038 A 
ATOM     16  C   LIG    1        6.795  -2.155  -2.385  0.00  0.00    +0.128 A 
ATOM     17  N   LIG    1        5.451  -2.018  -2.252  0.00  0.00    -0.234 NA
ATOM     18 BR   LIG    1        9.591  -1.913  -1.851  0.00  0.00    -0.049 Br
ATOM     19  C   LIG    1        5.111  -1.299  -1.166  0.00  0.00    +0.168 A 
ATOM     20  S   LIG    1        2.545   0.280   1.111  0.00  0.00    -0.046 S 
ENDBRANCH   3   6
BRANCH   1  22
ATOM     21  C   LIG    1       -5.180   1.138   1.149  0.00  0.00    +0.069 A 
ATOM     22  C   LIG    1       -4.017   1.307   0.379  0.00  0.00    +0.031 A 
ATOM     23  C   LIG    1       -4.143   1.947  -0.867  0.00  0.00    +0.012 A 
ATOM     24  C   LIG    1       -5.380   2.422  -1.315  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -6.516   2.269  -0.524  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -6.419   1.629   0.709  0.00  0.00    +0.016 A 
BRANCH  21  28
ATOM     27  O   LIG    1       -5.545   0.939   3.483  0.00  0.00    -0.245 OA
ATOM     28  C   LIG    1       -5.182   0.425   2.441  0.00  0.00    +0.337 C 
BRANCH  28  29
ATOM     29  O   LIG    1       -4.806  -0.866   2.322  0.00  0.00    -0.477 OA
ATOM     30  H   LIG    1       -4.566  -1.137   1.414  0.00  0.00    +0.295 HD
ENDBRANCH  28  29
ENDBRANCH  21  28
ENDBRANCH   1  22
TORSDOF 4