REMARK  Name = BDB022947
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.601  -0.755   4.244  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1        0.246  -0.831   2.974  0.00  0.00    +0.078 C 
ATOM      3  N   LIG    1       -0.505  -1.027   1.718  0.00  0.00    -0.292 N 
ATOM      4  C   LIG    1       -1.595  -0.195   1.431  0.00  0.00    +0.220 C 
ATOM      5  O   LIG    1       -1.923   0.718   2.189  0.00  0.00    -0.275 OA
ATOM      6  C   LIG    1        0.382  -1.475   0.636  0.00  0.00    +0.163 C 
ATOM      7  C   LIG    1        1.562  -0.533   0.468  0.00  0.00    +0.067 A 
ATOM      8  C   LIG    1        1.952   0.294   1.514  0.00  0.00    -0.005 A 
ATOM      9  C   LIG    1        3.039   1.093   1.249  0.00  0.00    +0.120 A 
ATOM     10  N   LIG    1        3.708   1.077   0.082  0.00  0.00    -0.223 NA
ATOM     11  C   LIG    1        3.267   0.244  -0.869  0.00  0.00    +0.216 A 
ATOM     12  N   LIG    1        2.219  -0.576  -0.711  0.00  0.00    -0.218 NA
ATOM     13  C   LIG    1        1.205   0.364   2.820  0.00  0.00    +0.060 C 
ENDROOT
BRANCH   4  14
ATOM     14  C   LIG    1       -2.401  -0.482   0.151  0.00  0.00    +0.085 C 
ATOM     15  C   LIG    1       -3.537   0.559  -0.040  0.00  0.00    +0.045 C 
ATOM     16  C   LIG    1       -4.743   0.270   0.892  0.00  0.00    +0.093 C 
ATOM     17  N   LIG    1       -5.197  -1.133   0.874  0.00  0.00    -0.305 NA
ATOM     18  C   LIG    1       -6.315  -1.318   1.799  0.00  0.00    +0.104 C 
ATOM     19  C   LIG    1       -4.104  -2.053   1.193  0.00  0.00    +0.085 C 
ATOM     20  C   LIG    1       -2.966  -1.911   0.183  0.00  0.00    +0.029 C 
BRANCH  15  21
ATOM     21  C   LIG    1       -3.880   0.728  -1.522  0.00  0.00    -0.040 A 
ATOM     22  C   LIG    1       -3.113   1.619  -2.294  0.00  0.00    +0.042 A 
ATOM     23  C   LIG    1       -3.382   1.793  -3.649  0.00  0.00    +0.124 A 
ATOM     24  F   LIG    1       -2.640   2.650  -4.363  0.00  0.00    -0.205 F 
ATOM     25  C   LIG    1       -4.406   1.093  -4.271  0.00  0.00    +0.038 A 
ATOM     26  C   LIG    1       -5.171   0.202  -3.524  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1       -4.909   0.020  -2.162  0.00  0.00    +0.004 A 
ENDBRANCH  15  21
ENDBRANCH   4  14
BRANCH  11  28
ATOM     28  N   LIG    1        3.884   0.173  -2.099  0.00  0.00    -0.310 N 
ATOM     29  H   LIG    1        3.562  -0.681  -2.540  0.00  0.00    +0.149 HD
BRANCH  28  30
ATOM     30  C   LIG    1        5.306   0.466  -2.254  0.00  0.00    +0.077 C 
ATOM     31  C   LIG    1        6.197  -0.357  -1.325  0.00  0.00    +0.050 C 
ATOM     32  C   LIG    1        7.670  -0.049  -1.581  0.00  0.00    +0.161 C 
ATOM     33  O   LIG    1        7.910   1.274  -2.062  0.00  0.00    -0.380 OA
ATOM     34  C   LIG    1        6.973   2.226  -1.567  0.00  0.00    +0.161 C 
ATOM     35  C   LIG    1        5.607   1.968  -2.186  0.00  0.00    +0.050 C 
ENDBRANCH  28  30
ENDBRANCH  11  28
TORSDOF 4