REMARK  Name = BDB042690
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.413  -1.707   0.637  0.00  0.00    +0.216 C 
ATOM      2  N   LIG    1        0.814  -1.166   0.271  0.00  0.00    -0.301 N 
ATOM      3  C   LIG    1        1.443  -0.025   0.936  0.00  0.00    +0.111 C 
ATOM      4  C   LIG    1        2.944   0.021   0.690  0.00  0.00    +0.063 C 
ATOM      5  C   LIG    1        3.282   0.080  -0.806  0.00  0.00    +0.176 C 
ATOM      6  C   LIG    1        2.245  -0.656  -1.669  0.00  0.00    +0.063 C 
ATOM      7  C   LIG    1        1.517  -1.736  -0.880  0.00  0.00    +0.111 C 
ATOM      8  O   LIG    1       -0.892  -2.689   0.068  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   1   9
ATOM      9  C   LIG    1       -1.144  -1.032   1.789  0.00  0.00    +0.102 C 
BRANCH   9  10
ATOM     10  C   LIG    1       -2.569  -1.559   1.990  0.00  0.00    +0.062 C 
BRANCH  10  18
ATOM     11  C   LIG    1       -6.676   1.858   1.839  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1       -6.462   1.258   0.476  0.00  0.00    -0.040 A 
ATOM     13  C   LIG    1       -5.442   0.317   0.214  0.00  0.00    -0.008 A 
ATOM     14  C   LIG    1       -5.306  -0.203  -1.090  0.00  0.00    +0.049 A 
ATOM     15  C   LIG    1       -4.237  -1.193  -1.375  0.00  0.00    +0.257 A 
ATOM     16  N   LIG    1       -3.437  -1.544  -0.313  0.00  0.00    -0.326 N 
ATOM     17  H   LIG    1       -2.705  -2.228  -0.519  0.00  0.00    +0.169 HD
ATOM     18  C   LIG    1       -3.547  -1.040   0.961  0.00  0.00    +0.020 A 
ATOM     19  O   LIG    1       -4.082  -1.661  -2.497  0.00  0.00    -0.267 OA
ATOM     20  C   LIG    1       -6.159   0.195  -2.123  0.00  0.00    +0.052 A 
ATOM     21  C   LIG    1       -7.154   1.118  -1.851  0.00  0.00    +0.124 A 
ATOM     22  F   LIG    1       -7.978   1.510  -2.830  0.00  0.00    -0.205 F 
ATOM     23  C   LIG    1       -4.506  -0.146   1.252  0.00  0.00    +0.030 A 
ATOM     24  C   LIG    1       -7.312   1.648  -0.574  0.00  0.00    +0.042 A 
ENDBRANCH  10  18
ENDBRANCH   9  10
ENDBRANCH   1   9
BRANCH   5  25
ATOM     25  O   LIG    1        4.547  -0.559  -1.032  0.00  0.00    -0.489 OA
BRANCH  25  26
ATOM     26  C   LIG    1        5.705   0.140  -0.847  0.00  0.00    +0.121 A 
ATOM     27  C   LIG    1        6.865  -0.594  -1.112  0.00  0.00    +0.047 A 
ATOM     28  C   LIG    1        8.129  -0.016  -0.965  0.00  0.00    +0.022 A 
ATOM     29  C   LIG    1        8.242   1.312  -0.548  0.00  0.00    +0.052 A 
ATOM     30  C   LIG    1        7.085   2.050  -0.282  0.00  0.00    +0.022 A 
ATOM     31  C   LIG    1        5.820   1.465  -0.430  0.00  0.00    +0.047 A 
BRANCH  29  32
ATOM     32  C   LIG    1        9.533   1.914  -0.394  0.00  0.00    +0.099 C 
ATOM     33  N   LIG    1       10.577   2.406  -0.266  0.00  0.00    -0.191 NA
ENDBRANCH  29  32
ENDBRANCH  25  26
ENDBRANCH   5  25
TORSDOF 6