REMARK  Name = BDB046591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.174  -2.225   0.332  0.00  0.00    +0.244 C 
ATOM      2  N   LIG    1       -3.256  -1.492  -0.111  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1       -3.246  -0.497   0.080  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -2.209  -3.438   0.509  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        1.438  -0.076   1.254  0.00  0.00    -0.047 A 
ATOM      6  C   LIG    1        1.142  -1.296   1.876  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1       -0.033  -1.984   1.564  0.00  0.00    +0.013 A 
ATOM      8  C   LIG    1       -0.934  -1.456   0.634  0.00  0.00    +0.037 A 
ATOM      9  C   LIG    1       -0.640  -0.243   0.000  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        0.537   0.443   0.313  0.00  0.00    +0.004 A 
BRANCH   5  11
ATOM     11  C   LIG    1        2.714   0.664   1.581  0.00  0.00    +0.049 C 
BRANCH  11  12
ATOM     12  C   LIG    1        3.764   0.613   0.456  0.00  0.00    +0.102 C 
BRANCH  12  13
ATOM     13  C   LIG    1        4.897   1.573   0.776  0.00  0.00    +0.310 C 
ATOM     14  O   LIG    1        5.173   1.983   1.895  0.00  0.00    -0.251 OA
BRANCH  13  15
ATOM     15  O   LIG    1        5.559   1.909  -0.367  0.00  0.00    -0.465 OA
BRANCH  15  17
ATOM     16  C   LIG    1        6.192   4.243  -0.243  0.00  0.00    +0.048 C 
ATOM     17  C   LIG    1        6.670   2.804  -0.207  0.00  0.00    +0.229 C 
ENDBRANCH  15  17
ENDBRANCH  13  15
ENDBRANCH  12  13
BRANCH  12  18
ATOM     18  C   LIG    1        4.323  -0.789   0.156  0.00  0.00    +0.011 C 
ATOM     19  C   LIG    1        5.019  -1.471   1.328  0.00  0.00    +0.004 C 
ENDBRANCH  12  18
ENDBRANCH  11  12
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   2  20
ATOM     20  C   LIG    1       -4.544  -2.127  -0.257  0.00  0.00    +0.140 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -5.437  -1.340  -1.192  0.00  0.00    -0.019 A 
ATOM     22  C   LIG    1       -6.087  -0.146  -0.793  0.00  0.00    +0.062 A 
ATOM     23  C   LIG    1       -6.898   0.533  -1.721  0.00  0.00    +0.051 A 
ATOM     24  C   LIG    1       -7.049   0.043  -3.013  0.00  0.00    +0.124 A 
ATOM     25  F   LIG    1       -7.823   0.707  -3.882  0.00  0.00    -0.205 F 
ATOM     26  C   LIG    1       -6.406  -1.116  -3.417  0.00  0.00    +0.038 A 
ATOM     27  C   LIG    1       -5.600  -1.804  -2.511  0.00  0.00    +0.008 A 
BRANCH  22  28
ATOM     28  C   LIG    1       -5.918   0.425   0.596  0.00  0.00    +0.418 C 
ATOM     29  F   LIG    1       -6.352  -0.419   1.571  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1       -4.611   0.695   0.881  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -6.585   1.596   0.792  0.00  0.00    -0.166 F 
ENDBRANCH  22  28
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 10