REMARK  Name = BDB057729
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.215   0.425  -1.231  0.00  0.00    -0.043 A 
ATOM      2  C   LIG    1       -0.464   1.358  -0.211  0.00  0.00    +0.011 A 
ATOM      3  C   LIG    1       -1.388   1.116   0.818  0.00  0.00    -0.008 A 
ATOM      4  C   LIG    1       -1.574   2.154   1.887  0.00  0.00    +0.047 C 
ATOM      5  C   LIG    1       -2.136  -0.071   0.792  0.00  0.00    +0.128 A 
ATOM      6  C   LIG    1       -1.875  -1.051  -0.175  0.00  0.00    -0.008 A 
ATOM      7  C   LIG    1       -2.562  -2.386  -0.167  0.00  0.00    +0.047 C 
ATOM      8  C   LIG    1       -0.942  -0.774  -1.190  0.00  0.00    +0.011 A 
ENDROOT
BRANCH   1  10
ATOM      9  C   LIG    1        2.286   0.634  -2.043  0.00  0.00    +0.030 C 
ATOM     10  C   LIG    1        0.790   0.735  -2.316  0.00  0.00    +0.025 C 
ATOM     11  C   LIG    1        1.620  -0.331  -2.992  0.00  0.00    +0.015 C 
BRANCH   9  12
ATOM     12  C   LIG    1        2.857   0.180  -0.713  0.00  0.00    +0.152 C 
BRANCH  12  13
ATOM     13  C   LIG    1        4.377   0.213  -0.782  0.00  0.00    -0.019 A 
ATOM     14  C   LIG    1        5.091  -0.791  -1.458  0.00  0.00    +0.007 A 
ATOM     15  C   LIG    1        6.484  -0.747  -1.533  0.00  0.00    +0.015 A 
ATOM     16  C   LIG    1        7.174   0.305  -0.935  0.00  0.00    +0.018 A 
ATOM     17 BR   LIG    1        9.061   0.367  -1.035  0.00  0.00    -0.050 Br
ATOM     18  C   LIG    1        6.484   1.313  -0.265  0.00  0.00    +0.015 A 
ATOM     19  C   LIG    1        5.089   1.268  -0.191  0.00  0.00    +0.007 A 
ENDBRANCH  12  13
BRANCH  12  21
ATOM     20  C   LIG    1        2.263  -1.365   0.988  0.00  0.00    +0.194 C 
ATOM     21  O   LIG    1        2.430  -1.152  -0.407  0.00  0.00    -0.375 OA
ENDBRANCH  12  21
ENDBRANCH   9  12
ENDBRANCH   1  10
BRANCH   5  22
ATOM     22  O   LIG    1       -3.050  -0.300   1.783  0.00  0.00    -0.475 OA
BRANCH  22  23
ATOM     23  C   LIG    1       -4.433   0.032   1.513  0.00  0.00    +0.200 C 
ATOM     24  C   LIG    1       -4.887   0.921   2.682  0.00  0.00    +0.067 C 
ATOM     25  C   LIG    1       -4.726   0.755   0.184  0.00  0.00    +0.067 C 
BRANCH  23  26
ATOM     26  C   LIG    1       -5.265  -1.260   1.608  0.00  0.00    +0.348 C 
ATOM     27  O   LIG    1       -4.899  -2.355   2.008  0.00  0.00    -0.247 OA
BRANCH  26  28
ATOM     28  O   LIG    1       -6.556  -1.107   1.236  0.00  0.00    -0.478 OA
ATOM     29  H   LIG    1       -6.941  -1.998   1.376  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  23  26
ENDBRANCH  22  23
ENDBRANCH   5  22
TORSDOF 8