REMARK  Name = BDB053721
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.493   3.489   2.394  0.00  0.00    +0.139 A 
ATOM      2  C   LIG    1        0.253   2.341   2.138  0.00  0.00    +0.059 A 
ATOM      3  C   LIG    1       -0.150   1.488   1.093  0.00  0.00    +0.035 A 
ATOM      4  C   LIG    1        0.353   0.277   0.546  0.00  0.00    +0.068 A 
ATOM      5  C   LIG    1       -0.547  -0.146  -0.434  0.00  0.00    +0.043 A 
ATOM      6  N   LIG    1       -1.472   0.887  -0.635  0.00  0.00    -0.297 N 
ATOM      7  C   LIG    1       -1.285   1.837   0.370  0.00  0.00    +0.146 A 
ATOM      8  N   LIG    1       -2.028   2.951   0.570  0.00  0.00    -0.233 NA
ATOM      9  C   LIG    1       -1.597   3.732   1.590  0.00  0.00    +0.158 A 
ENDROOT
BRANCH   4  10
ATOM     10  C   LIG    1        1.524  -0.445   1.032  0.00  0.00    +0.249 C 
ATOM     11  N   LIG    1        2.609  -0.546   0.162  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        2.753   0.239  -1.070  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        3.948  -0.229  -1.919  0.00  0.00    +0.100 C 
ATOM     14  N   LIG    1        5.237  -0.199  -1.213  0.00  0.00    -0.313 NA
ATOM     15  H   LIG    1        5.864  -0.884  -1.634  0.00  0.00    +0.122 HD
ATOM     16  C   LIG    1        5.096  -0.466   0.229  0.00  0.00    +0.100 C 
ATOM     17  C   LIG    1        3.819  -1.224   0.631  0.00  0.00    +0.123 C 
ATOM     18  O   LIG    1        1.543  -0.901   2.172  0.00  0.00    -0.270 OA
ENDBRANCH   4  10
BRANCH   6  19
ATOM     19  C   LIG    1       -2.433   0.983  -1.691  0.00  0.00    +0.048 A 
ATOM     20  C   LIG    1       -3.691   1.555  -1.457  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1       -4.624   1.650  -2.492  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -4.307   1.188  -3.767  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -3.052   0.637  -4.013  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -2.115   0.537  -2.982  0.00  0.00    +0.026 A 
ENDBRANCH   6  19
BRANCH   1  26
ATOM     25  C   LIG    1       -0.802   5.420   3.740  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1       -0.038   4.263   3.423  0.00  0.00    -0.494 OA
ENDBRANCH   1  26
BRANCH   5  27
ATOM     27  C   LIG    1       -0.635  -1.484  -1.128  0.00  0.00    +0.090 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -0.431  -2.686  -0.221  0.00  0.00    -0.036 A 
ATOM     29  C   LIG    1       -1.355  -3.041   0.787  0.00  0.00    -0.012 A 
ATOM     30  C   LIG    1       -2.598  -2.243   1.066  0.00  0.00    +0.047 C 
ATOM     31  C   LIG    1       -1.073  -4.151   1.595  0.00  0.00    +0.127 A 
ATOM     32  F   LIG    1       -1.923  -4.498   2.575  0.00  0.00    -0.205 F 
ATOM     33  C   LIG    1        0.069  -4.923   1.410  0.00  0.00    +0.038 A 
ATOM     34  C   LIG    1        0.966  -4.590   0.403  0.00  0.00    +0.003 A 
ATOM     35  C   LIG    1        0.717  -3.482  -0.406  0.00  0.00    +0.004 A 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 5