REMARK  Name = BDB021997
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.688   0.203  -1.357  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1        0.961  -0.965  -1.627  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1        0.780  -1.323  -3.033  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1       -0.569  -1.996  -3.295  0.00  0.00    +0.032 C 
ATOM      5  C   LIG    1       -1.081  -2.821  -2.104  0.00  0.00    +0.078 C 
ATOM      6  C   LIG    1        0.062  -3.252  -1.185  0.00  0.00    +0.032 C 
ATOM      7  C   LIG    1        0.871  -2.068  -0.663  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1        1.981   1.030  -2.216  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1        3.115   1.012   2.594  0.00  0.00    +0.120 A 
ATOM     10  C   LIG    1        1.739   0.932   2.352  0.00  0.00    +0.046 A 
ATOM     11  C   LIG    1        1.254   0.667   1.069  0.00  0.00    +0.016 A 
ATOM     12  C   LIG    1        2.155   0.465   0.023  0.00  0.00    +0.037 A 
ATOM     13  C   LIG    1        3.530   0.567   0.250  0.00  0.00    +0.016 A 
ATOM     14  C   LIG    1        4.009   0.833   1.537  0.00  0.00    +0.046 A 
BRANCH   9  16
ATOM     15  C   LIG    1        4.836   1.357   4.198  0.00  0.00    +0.277 C 
ATOM     16  O   LIG    1        3.449   1.276   3.894  0.00  0.00    -0.495 OA
ENDBRANCH   9  16
ENDBRANCH   1  12
BRANCH   5  17
ATOM     17  C   LIG    1       -2.193  -2.123  -1.307  0.00  0.00    +0.220 C 
ATOM     18  N   LIG    1       -1.978  -0.780  -1.064  0.00  0.00    -0.285 N 
ATOM     19  H   LIG    1       -1.124  -0.383  -1.446  0.00  0.00    +0.155 HD
ATOM     20  O   LIG    1       -3.148  -2.783  -0.903  0.00  0.00    -0.275 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -2.813   0.120  -0.373  0.00  0.00    +0.034 A 
ATOM     22  C   LIG    1       -2.413   1.463  -0.339  0.00  0.00    +0.035 A 
ATOM     23  C   LIG    1       -3.176   2.435   0.332  0.00  0.00    +0.057 A 
ATOM     24  C   LIG    1       -4.353   2.042   0.981  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1       -4.760   0.710   0.947  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -3.995  -0.245   0.272  0.00  0.00    +0.023 A 
BRANCH  23  27
ATOM     27  C   LIG    1       -2.711   3.869   0.361  0.00  0.00    +0.417 C 
ATOM     28  F   LIG    1       -3.650   4.738   0.829  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1       -1.617   4.039   1.154  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1       -2.357   4.330  -0.870  0.00  0.00    -0.166 F 
ENDBRANCH  23  27
ENDBRANCH  18  21
ENDBRANCH   5  17
TORSDOF 5