REMARK  Name = BDB054100
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.379  -0.271  -0.321  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -0.340  -0.260   0.588  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -0.595  -0.160   1.565  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -1.246   0.023  -1.508  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        1.003   0.170   0.200  0.00  0.00    +0.087 C 
ATOM      6  C   LIG    1        2.046  -0.342   1.223  0.00  0.00    +0.106 C 
ATOM      7  N   LIG    1        3.354   0.282   1.015  0.00  0.00    -0.300 NA
ATOM      8  C   LIG    1        3.319   1.745   1.175  0.00  0.00    +0.084 C 
ATOM      9  C   LIG    1        1.915   2.358   1.096  0.00  0.00    +0.017 C 
ATOM     10  C   LIG    1        1.075   1.698   0.010  0.00  0.00    +0.025 C 
BRANCH   7  11
ATOM     11  C   LIG    1        4.401  -0.352   1.836  0.00  0.00    +0.089 C 
BRANCH  11  12
ATOM     12  C   LIG    1        5.839  -0.023   1.388  0.00  0.00    +0.050 C 
BRANCH  12  13
ATOM     13  C   LIG    1        6.285  -0.814   0.179  0.00  0.00    -0.046 A 
ATOM     14  C   LIG    1        5.808  -0.497  -1.100  0.00  0.00    +0.005 A 
ATOM     15  C   LIG    1        6.203  -1.244  -2.212  0.00  0.00    +0.015 A 
ATOM     16  C   LIG    1        7.088  -2.307  -2.049  0.00  0.00    +0.018 A 
ATOM     17 BR   LIG    1        7.611  -3.329  -3.551  0.00  0.00    -0.050 Br
ATOM     18  C   LIG    1        7.574  -2.636  -0.785  0.00  0.00    +0.015 A 
ATOM     19  C   LIG    1        7.173  -1.892   0.327  0.00  0.00    +0.005 A 
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   7  11
ENDBRANCH   2   5
BRANCH   1  20
ATOM     20  C   LIG    1       -2.742  -0.698   0.270  0.00  0.00    +0.164 C 
BRANCH  20  22
ATOM     21  C   LIG    1       -4.011   1.417   0.348  0.00  0.00    +0.230 C 
ATOM     22  N   LIG    1       -3.727   0.221  -0.300  0.00  0.00    -0.302 N 
ATOM     23  H   LIG    1       -3.726   0.273  -1.313  0.00  0.00    +0.150 HD
ATOM     24  O   LIG    1       -3.556   1.693   1.455  0.00  0.00    -0.274 OA
BRANCH  21  25
ATOM     25  C   LIG    1       -4.909   2.360  -0.492  0.00  0.00    +0.137 C 
ATOM     26  C   LIG    1       -5.260   3.614   0.305  0.00  0.00    +0.034 C 
BRANCH  25  28
ATOM     27  C   LIG    1       -6.758   2.199  -2.071  0.00  0.00    +0.101 C 
ATOM     28  N   LIG    1       -6.132   1.624  -0.890  0.00  0.00    -0.309 NA
ATOM     29  H   LIG    1       -5.886   0.651  -1.078  0.00  0.00    +0.122 HD
ENDBRANCH  25  28
ENDBRANCH  21  25
ENDBRANCH  20  22
BRANCH  20  30
ATOM     30  C   LIG    1       -3.090  -2.194  -0.004  0.00  0.00    -0.011 C 
ATOM     31  C   LIG    1       -4.425  -2.535   0.694  0.00  0.00    +0.013 C 
ATOM     32  C   LIG    1       -3.238  -2.508  -1.506  0.00  0.00    +0.013 C 
ATOM     33  C   LIG    1       -2.001  -3.114   0.584  0.00  0.00    +0.013 C 
ENDBRANCH  20  30
ENDBRANCH   1  20
TORSDOF 9