REMARK  Name = BDB012457
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.197   3.503  -3.248  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1        0.353   2.803  -2.251  0.00  0.00    +0.250 C 
ATOM      3  C   LIG    1       -0.548   2.981  -1.092  0.00  0.00    +0.037 A 
ATOM      4  C   LIG    1       -1.678   2.158  -1.007  0.00  0.00    +0.018 A 
ATOM      5  C   LIG    1       -2.570   2.276   0.070  0.00  0.00    -0.025 A 
ATOM      6  C   LIG    1       -2.307   3.243   1.051  0.00  0.00    +0.005 A 
ATOM      7  C   LIG    1       -1.194   4.087   0.943  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -3.781   1.366   0.166  0.00  0.00    +0.182 C 
ATOM      9  N   LIG    1       -3.464   0.004   0.604  0.00  0.00    -0.225 N 
ATOM     10  N   LIG    1       -2.491  -0.657  -0.110  0.00  0.00    -0.168 NA
ATOM     11  C   LIG    1       -2.143  -1.850   0.258  0.00  0.00    +0.092 A 
ATOM     12  C   LIG    1       -2.782  -2.588   1.363  0.00  0.00    +0.035 A 
ATOM     13  C   LIG    1       -3.755  -1.950   2.018  0.00  0.00    +0.074 A 
ATOM     14  C   LIG    1       -0.983  -2.480  -0.439  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1        0.000  -1.607  -0.931  0.00  0.00    +0.015 A 
ATOM     16  C   LIG    1        1.171  -2.074  -1.548  0.00  0.00    -0.027 A 
ATOM     17  C   LIG    1        1.314  -3.456  -1.716  0.00  0.00    +0.005 A 
ATOM     18  C   LIG    1        0.327  -4.336  -1.251  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1        2.231  -1.111  -2.047  0.00  0.00    +0.160 C 
ATOM     20  N   LIG    1        2.450  -0.008  -1.115  0.00  0.00    -0.307 N 
ATOM     21  C   LIG    1        1.849   1.236  -1.162  0.00  0.00    +0.204 A 
ATOM     22  N   LIG    1        2.006   1.866  -0.021  0.00  0.00    -0.214 NA
ATOM     23  C   LIG    1        2.790   1.063   0.761  0.00  0.00    +0.094 A 
ATOM     24  C   LIG    1        3.267   1.282   2.061  0.00  0.00    +0.071 A 
ATOM     25  C   LIG    1        4.047   0.288   2.648  0.00  0.00    +0.161 A 
ATOM     26  C   LIG    1        4.345  -0.892   1.973  0.00  0.00    +0.160 A 
ATOM     27  C   LIG    1        3.877  -1.132   0.680  0.00  0.00    +0.069 A 
ATOM     28  F   LIG    1        5.092  -1.831   2.571  0.00  0.00    -0.202 F 
ATOM     29  F   LIG    1        4.513   0.478   3.891  0.00  0.00    -0.202 F 
ATOM     30  C   LIG    1        3.103  -0.121   0.097  0.00  0.00    +0.073 A 
ATOM     31  C   LIG    1       -0.818  -3.853  -0.608  0.00  0.00    +0.010 A 
ATOM     32  C   LIG    1       -4.160  -0.572   1.655  0.00  0.00    +0.268 A 
ATOM     33  O   LIG    1       -5.062  -0.035   2.291  0.00  0.00    -0.266 OA
ATOM     34  C   LIG    1       -0.315   3.966  -0.136  0.00  0.00    +0.013 A 
ATOM     35  N   LIG    1        1.192   1.711  -2.273  0.00  0.00    -0.252 N 
ATOM     36  H   LIG    1        1.540   1.462  -3.187  0.00  0.00    +0.158 HD
ENDROOT
TORSDOF 0