REMARK  Name = BDB046179
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.790   1.907  -0.404  0.00  0.00    +0.040 A 
ATOM      2  C   LIG    1       -3.106   1.505  -0.138  0.00  0.00    +0.174 A 
ATOM      3  C   LIG    1       -3.472   0.457   0.689  0.00  0.00    +0.049 A 
ATOM      4  C   LIG    1       -4.900   0.453   0.640  0.00  0.00    +0.121 A 
ATOM      5  N   LIG    1       -5.346   1.418  -0.182  0.00  0.00    -0.077 NA
ATOM      6  C   LIG    1       -2.457  -0.288   1.319  0.00  0.00    +0.017 A 
ATOM      7  C   LIG    1       -1.123   0.075   1.094  0.00  0.00    +0.047 A 
ATOM      8  O   LIG    1       -4.228   2.077  -0.650  0.00  0.00    -0.354 OA
ATOM      9  C   LIG    1       -0.802   1.137   0.240  0.00  0.00    +0.127 A 
ENDROOT
BRANCH   4  10
ATOM     10  C   LIG    1       -5.834  -0.432   1.333  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1       -6.966  -0.923   0.665  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1       -7.862  -1.774   1.317  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -7.639  -2.137   2.644  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -6.526  -1.644   3.323  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -5.628  -0.794   2.672  0.00  0.00    +0.010 A 
ENDBRANCH   4  10
BRANCH   1  16
ATOM     16  C   LIG    1       -1.456   3.079  -1.285  0.00  0.00    +0.042 C 
BRANCH  16  18
ATOM     17  C   LIG    1       -0.972   5.551  -1.372  0.00  0.00    +0.004 C 
ATOM     18  C   LIG    1       -1.281   4.363  -0.473  0.00  0.00    +0.001 C 
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   9  19
ATOM     19  O   LIG    1        0.511   1.507   0.074  0.00  0.00    -0.491 OA
BRANCH  19  20
ATOM     20  C   LIG    1        1.265   0.493  -0.607  0.00  0.00    +0.232 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.629   1.086  -0.946  0.00  0.00    +0.082 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.503   0.121  -1.738  0.00  0.00    +0.232 C 
BRANCH  22  23
ATOM     23  O   LIG    1        3.649  -1.084  -0.985  0.00  0.00    -0.492 OA
BRANCH  23  24
ATOM     24  C   LIG    1        4.687  -1.905  -1.338  0.00  0.00    +0.124 A 
ATOM     25  C   LIG    1        5.151  -2.774  -0.333  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1        6.204  -3.656  -0.621  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        6.782  -3.678  -1.890  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1        6.309  -2.825  -2.884  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        5.263  -1.941  -2.611  0.00  0.00    +0.046 A 
BRANCH  25  30
ATOM     30  C   LIG    1        4.522  -2.772   1.042  0.00  0.00    +0.159 C 
BRANCH  30  31
ATOM     31  C   LIG    1        4.681  -1.470   1.789  0.00  0.00    +0.309 C 
ATOM     32  O   LIG    1        5.560  -0.633   1.670  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1        3.723  -1.305   2.729  0.00  0.00    -0.480 OA
ATOM     34  H   LIG    1        3.950  -0.442   3.134  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  25  30
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   9  19
TORSDOF 12