REMARK  Name = BDB052831
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.023   3.834  -1.984  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        0.521   2.533  -1.867  0.00  0.00    +0.056 A 
ATOM      3  C   LIG    1       -0.077   1.610  -0.980  0.00  0.00    +0.020 A 
ATOM      4  C   LIG    1        0.178   0.243  -0.678  0.00  0.00    +0.106 A 
ATOM      5  C   LIG    1       -0.782  -0.179   0.235  0.00  0.00    +0.219 A 
ATOM      6  N   LIG    1       -1.527   0.943   0.613  0.00  0.00    -0.280 N 
ATOM      7  C   LIG    1       -1.149   2.025  -0.189  0.00  0.00    +0.058 A 
ATOM      8  C   LIG    1       -1.683   3.322  -0.332  0.00  0.00    +0.030 A 
ATOM      9  C   LIG    1       -1.078   4.215  -1.227  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   4  10
ATOM     10  C   LIG    1        1.240  -0.561  -1.263  0.00  0.00    +0.252 C 
ATOM     11  N   LIG    1        2.331  -0.845  -0.448  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        2.572  -0.241   0.866  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        4.070  -0.195   1.219  0.00  0.00    +0.100 C 
ATOM     14  N   LIG    1        4.770  -1.486   1.148  0.00  0.00    -0.313 NA
ATOM     15  H   LIG    1        4.758  -1.941   2.060  0.00  0.00    +0.122 HD
ATOM     16  C   LIG    1        4.168  -2.402   0.161  0.00  0.00    +0.100 C 
ATOM     17  C   LIG    1        3.387  -1.711  -0.968  0.00  0.00    +0.123 C 
ATOM     18  O   LIG    1        1.170  -0.936  -2.431  0.00  0.00    -0.270 OA
ENDBRANCH   4  10
BRANCH   6  19
ATOM     19  C   LIG    1       -2.509   0.987   1.656  0.00  0.00    +0.050 A 
ATOM     20  C   LIG    1       -2.604   2.117   2.481  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1       -3.550   2.164   3.508  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -4.404   1.085   3.721  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -4.311  -0.045   2.913  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -3.364  -0.099   1.885  0.00  0.00    +0.026 A 
ENDBRANCH   6  19
BRANCH   1  26
ATOM     25  C   LIG    1        0.209   5.943  -3.070  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1        0.695   4.620  -2.880  0.00  0.00    -0.495 OA
ENDBRANCH   1  26
BRANCH   5  27
ATOM     27  O   LIG    1       -1.019  -1.363   0.819  0.00  0.00    -0.438 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -0.633  -2.547   0.239  0.00  0.00    +0.136 A 
ATOM     29  C   LIG    1       -1.169  -3.016  -0.974  0.00  0.00    -0.008 A 
ATOM     30  C   LIG    1       -2.188  -2.243  -1.761  0.00  0.00    +0.047 C 
ATOM     31  C   LIG    1       -0.700  -4.238  -1.486  0.00  0.00    +0.010 A 
ATOM     32  C   LIG    1        0.236  -4.994  -0.780  0.00  0.00    +0.039 A 
ATOM     33  C   LIG    1        0.706  -4.533   0.442  0.00  0.00    +0.127 A 
ATOM     34  F   LIG    1        1.600  -5.262   1.123  0.00  0.00    -0.205 F 
ATOM     35  C   LIG    1        0.273  -3.323   0.964  0.00  0.00    +0.085 A 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 5