REMARK  Name = BDB000031
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.800  -0.739   0.233  0.00  0.00    +0.077 A 
ATOM      2  C   LIG    1       -0.073   0.011   1.038  0.00  0.00    +0.144 A 
ATOM      3  C   LIG    1        0.447   0.966   1.916  0.00  0.00    +0.076 A 
ATOM      4  C   LIG    1        1.813   1.203   2.014  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1        2.693   0.466   1.212  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1        4.062   0.768   1.372  0.00  0.00    +0.134 A 
ATOM      7  N   LIG    1        4.482   1.710   2.235  0.00  0.00    -0.220 NA
ATOM      8  C   LIG    1        3.546   2.343   2.944  0.00  0.00    +0.223 A 
ATOM      9  N   LIG    1        2.227   2.132   2.877  0.00  0.00    -0.235 NA
ATOM     10  C   LIG    1        2.170  -0.501   0.315  0.00  0.00    +0.040 A 
ENDROOT
BRANCH   1  12
ATOM     11  C   LIG    1        0.852  -2.598  -1.445  0.00  0.00    +0.241 C 
ATOM     12  N   LIG    1        0.219  -1.702  -0.622  0.00  0.00    -0.279 N 
ATOM     13  H   LIG    1       -0.795  -1.707  -0.591  0.00  0.00    +0.155 HD
ATOM     14  O   LIG    1        2.060  -2.711  -1.622  0.00  0.00    -0.271 OA
BRANCH  11  16
ATOM     15  C   LIG    1       -1.300  -3.860  -1.862  0.00  0.00    +0.013 C 
ATOM     16  C   LIG    1       -0.060  -3.490  -2.216  0.00  0.00    +0.060 C 
ENDBRANCH  11  16
ENDBRANCH   1  12
BRANCH   6  17
ATOM     17  N   LIG    1        5.018   0.061   0.594  0.00  0.00    -0.299 N 
ATOM     18  H   LIG    1        4.833  -0.935   0.651  0.00  0.00    +0.154 HD
BRANCH  17  19
ATOM     19  C   LIG    1        6.389   0.337   0.398  0.00  0.00    +0.034 A 
ATOM     20  C   LIG    1        6.927   1.628   0.487  0.00  0.00    +0.046 A 
ATOM     21  C   LIG    1        8.281   1.859   0.227  0.00  0.00    +0.078 A 
ATOM     22 CL   LIG    1        8.911   3.456   0.366  0.00  0.00    -0.081 Cl
ATOM     23  C   LIG    1        9.105   0.804  -0.151  0.00  0.00    +0.142 A 
ATOM     24  F   LIG    1       10.406   1.004  -0.407  0.00  0.00    -0.204 F 
ATOM     25  C   LIG    1        8.588  -0.479  -0.283  0.00  0.00    +0.041 A 
ATOM     26  C   LIG    1        7.234  -0.707  -0.021  0.00  0.00    +0.026 A 
ENDBRANCH  17  19
ENDBRANCH   6  17
BRANCH   2  27
ATOM     27  O   LIG    1       -1.407  -0.282   0.888  0.00  0.00    -0.490 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -2.345   0.488   1.642  0.00  0.00    +0.230 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -3.756   0.019   1.287  0.00  0.00    +0.056 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -4.090   0.297  -0.187  0.00  0.00    +0.088 C 
BRANCH  30  31
ATOM     31  N   LIG    1       -5.407  -0.224  -0.587  0.00  0.00    -0.298 NA
ATOM     32  C   LIG    1       -6.515   0.396   0.178  0.00  0.00    +0.112 C 
ATOM     33  C   LIG    1       -7.843   0.370  -0.596  0.00  0.00    +0.175 C 
ATOM     34  O   LIG    1       -7.789   1.143  -1.804  0.00  0.00    -0.377 OA
ATOM     35  C   LIG    1       -6.483   1.166  -2.397  0.00  0.00    +0.175 C 
ATOM     36  C   LIG    1       -5.635  -0.066  -2.043  0.00  0.00    +0.112 C 
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH   2  27
TORSDOF 9