REMARK  Name = BDB006942
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.672  -0.798   1.219  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.120  -0.771   0.080  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        1.504  -0.511   0.050  0.00  0.00    +0.047 A 
ATOM      4  C   LIG    1        1.972  -0.547  -1.259  0.00  0.00    -0.001 A 
ATOM      5  C   LIG    1        3.310  -0.313  -1.494  0.00  0.00    +0.120 A 
ATOM      6  N   LIG    1        4.184  -0.048  -0.501  0.00  0.00    -0.221 NA
ATOM      7  C   LIG    1        3.692  -0.024   0.768  0.00  0.00    +0.223 A 
ATOM      8  C   LIG    1        0.881  -0.876  -2.240  0.00  0.00    +0.009 C 
ATOM      9  C   LIG    1        1.117  -2.251  -2.877  0.00  0.00    +0.017 C 
ATOM     10  C   LIG    1        0.738   0.198  -3.321  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        2.365  -0.250   1.097  0.00  0.00    +0.091 A 
ATOM     12  C   LIG    1       -0.360  -0.902  -1.308  0.00  0.00    +0.124 C 
ATOM     13  O   LIG    1       -0.248  -0.606   2.362  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   1  14
ATOM     14  C   LIG    1       -2.168  -1.096   1.014  0.00  0.00    +0.181 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -4.215  -0.281  -0.121  0.00  0.00    +0.097 C 
ATOM     16  N   LIG    1       -2.865   0.055   0.405  0.00  0.00    -0.286 NA
ATOM     17  C   LIG    1       -2.895   1.215   1.326  0.00  0.00    +0.103 C 
ATOM     18  C   LIG    1       -3.878   2.338   0.881  0.00  0.00    +0.065 C 
ATOM     19  C   LIG    1       -3.315   3.720   1.202  0.00  0.00    +0.025 C 
ATOM     20  N   LIG    1       -4.182   2.254  -0.561  0.00  0.00    -0.311 NA
ATOM     21  H   LIG    1       -3.278   2.215  -1.039  0.00  0.00    +0.122 HD
ATOM     22  C   LIG    1       -4.852   0.964  -0.824  0.00  0.00    +0.102 C 
BRANCH  15  23
ATOM     23  C   LIG    1       -5.221  -0.876   0.906  0.00  0.00    +0.179 C 
BRANCH  23  25
ATOM     24  C   LIG    1       -5.333  -3.209   0.434  0.00  0.00    +0.194 C 
ATOM     25  O   LIG    1       -4.873  -2.201   1.324  0.00  0.00    -0.381 OA
ENDBRANCH  23  25
ENDBRANCH  15  23
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   7  26
ATOM     26  O   LIG    1        4.545   0.241   1.838  0.00  0.00    -0.432 OA
BRANCH  26  27
ATOM     27  C   LIG    1        5.853   0.474   1.507  0.00  0.00    +0.200 A 
ATOM     28  C   LIG    1        6.768  -0.574   1.479  0.00  0.00    +0.168 A 
ATOM     29  F   LIG    1        6.374  -1.826   1.753  0.00  0.00    -0.202 F 
ATOM     30  C   LIG    1        8.107  -0.339   1.174  0.00  0.00    +0.042 A 
ATOM     31  C   LIG    1        8.541   0.961   0.905  0.00  0.00    +0.006 A 
ATOM     32  C   LIG    1        7.630   2.019   0.949  0.00  0.00    +0.042 A 
ATOM     33  C   LIG    1        6.293   1.770   1.256  0.00  0.00    +0.168 A 
ATOM     34  F   LIG    1        5.438   2.801   1.314  0.00  0.00    -0.202 F 
ENDBRANCH  26  27
ENDBRANCH   7  26
TORSDOF 6