REMARK  Name = BDB052846
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.437   0.623  -0.390  0.00  0.00    +0.219 A 
ATOM      2  N   LIG    1       -0.818   1.960  -0.525  0.00  0.00    -0.280 N 
ATOM      3  C   LIG    1       -0.091   2.533  -1.573  0.00  0.00    +0.058 A 
ATOM      4  C   LIG    1        0.719   1.533  -2.120  0.00  0.00    +0.016 A 
ATOM      5  C   LIG    1        1.544   1.840  -3.225  0.00  0.00    +0.011 A 
ATOM      6  C   LIG    1        1.571   3.139  -3.738  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        0.804   4.136  -3.152  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -0.025   3.856  -2.061  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1        0.542   0.356  -1.339  0.00  0.00    +0.106 A 
ENDROOT
BRANCH   9  10
ATOM     10  C   LIG    1        1.234  -0.909  -1.544  0.00  0.00    +0.252 C 
ATOM     11  N   LIG    1        2.016  -1.382  -0.496  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        2.615  -2.711  -0.610  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        2.867  -3.333   0.773  0.00  0.00    +0.100 C 
ATOM     14  N   LIG    1        3.710  -2.523   1.672  0.00  0.00    -0.313 NA
ATOM     15  H   LIG    1        3.363  -2.628   2.625  0.00  0.00    +0.122 HD
ATOM     16  C   LIG    1        3.731  -1.101   1.297  0.00  0.00    +0.100 C 
ATOM     17  C   LIG    1        2.433  -0.577   0.655  0.00  0.00    +0.123 C 
ATOM     18  O   LIG    1        1.132  -1.509  -2.612  0.00  0.00    -0.270 OA
ENDBRANCH   9  10
BRANCH   2  19
ATOM     19  C   LIG    1       -1.818   2.618   0.260  0.00  0.00    +0.050 A 
ATOM     20  C   LIG    1       -1.939   2.346   1.630  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1       -2.921   2.986   2.390  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -3.790   3.894   1.789  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -3.683   4.161   0.426  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -2.703   3.524  -0.339  0.00  0.00    +0.026 A 
ENDBRANCH   2  19
BRANCH   1  25
ATOM     25  O   LIG    1       -1.033  -0.156   0.525  0.00  0.00    -0.438 OA
BRANCH  25  28
ATOM     26  C   LIG    1       -0.793  -1.965   2.706  0.00  0.00    +0.050 C 
ATOM     27  C   LIG    1       -1.269  -2.377   1.345  0.00  0.00    +0.027 A 
ATOM     28  C   LIG    1       -1.363  -1.470   0.280  0.00  0.00    +0.136 A 
ATOM     29  C   LIG    1       -1.845  -1.892  -0.967  0.00  0.00    +0.047 A 
ATOM     30  C   LIG    1       -2.163  -3.234  -1.182  0.00  0.00    +0.006 A 
ATOM     31  C   LIG    1       -2.022  -4.151  -0.146  0.00  0.00    +0.039 A 
ATOM     32  C   LIG    1       -1.581  -3.718   1.101  0.00  0.00    +0.130 A 
ATOM     33  F   LIG    1       -1.457  -4.621   2.085  0.00  0.00    -0.205 F 
ENDBRANCH  25  28
ENDBRANCH   1  25
TORSDOF 4