REMARK  Name = BDB050581
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.834  -0.856   1.143  0.00  0.00    +0.065 A 
ATOM      2  C   LIG    1       -1.297  -0.164   0.019  0.00  0.00    +0.039 A 
ATOM      3  C   LIG    1       -2.604  -0.349  -0.454  0.00  0.00    +0.019 A 
ATOM      4  C   LIG    1       -3.438  -1.251   0.224  0.00  0.00    +0.011 A 
ATOM      5  C   LIG    1       -2.990  -1.928   1.360  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1       -1.692  -1.723   1.823  0.00  0.00    +0.028 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -3.118   0.358  -1.630  0.00  0.00    +0.139 A 
ATOM      8  N   LIG    1       -2.574   1.519  -2.135  0.00  0.00    -0.338 N 
ATOM      9  H   LIG    1       -1.785   2.013  -1.748  0.00  0.00    +0.167 HD
ATOM     10  C   LIG    1       -3.296   1.908  -3.232  0.00  0.00    +0.066 A 
ATOM     11  C   LIG    1       -4.289   0.943  -3.342  0.00  0.00    +0.089 A 
ATOM     12  C   LIG    1       -5.225   1.039  -4.381  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1       -5.123   2.109  -5.280  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1       -4.113   3.064  -5.144  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -3.172   2.987  -4.110  0.00  0.00    +0.028 A 
ATOM     16  N   LIG    1       -4.170   0.004  -2.348  0.00  0.00    -0.228 NA
ENDBRANCH   3   7
BRANCH   1  18
ATOM     17  C   LIG    1        1.341  -1.568   1.308  0.00  0.00    +0.124 C 
ATOM     18  N   LIG    1        0.477  -0.639   1.596  0.00  0.00    -0.255 NA
BRANCH  17  21
ATOM     19  C   LIG    1        4.542  -0.154   2.803  0.00  0.00    +0.163 A 
ATOM     20  C   LIG    1        3.204  -0.301   2.401  0.00  0.00    +0.168 A 
ATOM     21  C   LIG    1        2.764  -1.459   1.724  0.00  0.00    +0.053 A 
ATOM     22  C   LIG    1        3.687  -2.488   1.450  0.00  0.00    +0.044 A 
ATOM     23 BR   LIG    1        3.152  -4.081   0.535  0.00  0.00    -0.048 Br
ATOM     24  C   LIG    1        5.025  -2.335   1.859  0.00  0.00    +0.036 A 
ATOM     25 BR   LIG    1        6.372  -3.650   1.551  0.00  0.00    -0.049 Br
ATOM     26  C   LIG    1        5.444  -1.179   2.530  0.00  0.00    +0.065 A 
BRANCH  19  28
ATOM     27  C   LIG    1        6.213   1.228   3.811  0.00  0.00    +0.277 C 
ATOM     28  O   LIG    1        4.857   1.011   3.450  0.00  0.00    -0.491 OA
ENDBRANCH  19  28
BRANCH  20  29
ATOM     29  O   LIG    1        2.352   0.739   2.695  0.00  0.00    -0.503 OA
ATOM     30  H   LIG    1        1.447   0.490   2.404  0.00  0.00    +0.292 HD
ENDBRANCH  20  29
ENDBRANCH  17  21
ENDBRANCH   1  18
TORSDOF 5