REMARK  Name = BDB041321
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.654   0.161  -0.235  0.00  0.00    +0.010 A 
ATOM      2  C   LIG    1       -1.984   1.201   0.544  0.00  0.00    +0.001 A 
ATOM      3  C   LIG    1       -0.548   1.068   0.784  0.00  0.00    +0.039 A 
ATOM      4  C   LIG    1        0.117   2.021   1.453  0.00  0.00    +0.097 A 
ATOM      5  N   LIG    1       -0.550   3.116   1.943  0.00  0.00    -0.328 N 
ATOM      6  H   LIG    1       -0.052   3.838   2.452  0.00  0.00    +0.168 HD
ATOM      7  C   LIG    1       -1.899   3.320   1.792  0.00  0.00    +0.249 A 
ATOM      8  O   LIG    1       -2.473   4.303   2.243  0.00  0.00    -0.268 OA
ATOM      9  C   LIG    1        0.122  -0.169   0.221  0.00  0.00    +0.128 A 
ATOM     10  N   LIG    1       -0.554  -1.044  -0.485  0.00  0.00    -0.239 NA
ATOM     11  C   LIG    1       -2.633   2.276   1.034  0.00  0.00    +0.079 A 
ATOM     12  C   LIG    1       -1.900  -0.858  -0.694  0.00  0.00    +0.122 A 
ENDROOT
BRANCH   1  15
ATOM     13  C   LIG    1       -4.700  -1.157   1.512  0.00  0.00    +0.066 C 
ATOM     14  C   LIG    1       -5.061  -0.459   0.232  0.00  0.00    +0.046 A 
ATOM     15  C   LIG    1       -4.089   0.148  -0.577  0.00  0.00    +0.005 A 
ATOM     16  C   LIG    1       -4.515   0.781  -1.752  0.00  0.00    +0.012 A 
ATOM     17  C   LIG    1       -5.865   0.790  -2.084  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -6.752   0.165  -1.228  0.00  0.00    +0.111 A 
ATOM     19  N   LIG    1       -6.382  -0.454  -0.086  0.00  0.00    -0.260 NA
ENDBRANCH   1  15
BRANCH   9  20
ATOM     20  N   LIG    1        1.468  -0.406   0.438  0.00  0.00    -0.324 N 
ATOM     21  H   LIG    1        1.854  -0.013   1.287  0.00  0.00    +0.148 HD
BRANCH  20  22
ATOM     22  C   LIG    1        2.075  -1.683   0.099  0.00  0.00    +0.141 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.567  -1.570   0.217  0.00  0.00    +0.012 A 
ATOM     24  C   LIG    1        4.329  -0.832  -0.685  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1        3.902  -0.009  -1.843  0.00  0.00    +0.080 C 
ATOM     26  C   LIG    1        5.265   0.222  -2.495  0.00  0.00    +0.234 C 
ATOM     27  O   LIG    1        6.300   0.060  -1.496  0.00  0.00    -0.491 OA
ATOM     28  C   LIG    1        5.705  -0.717  -0.537  0.00  0.00    +0.124 A 
ATOM     29  C   LIG    1        6.387  -1.319   0.500  0.00  0.00    +0.049 A 
ATOM     30  C   LIG    1        5.647  -2.071   1.413  0.00  0.00    +0.042 A 
ATOM     31  C   LIG    1        4.257  -2.190   1.267  0.00  0.00    +0.129 A 
ATOM     32  F   LIG    1        3.580  -2.906   2.176  0.00  0.00    -0.205 F 
ENDBRANCH  22  23
ENDBRANCH  20  22
ENDBRANCH   9  20
TORSDOF 4