REMARK  Name = BDB047548
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.984   0.013   0.543  0.00  0.00    +0.033 C 
ATOM      2  C   LIG    1       -3.592  -0.149  -0.018  0.00  0.00    -0.040 A 
ATOM      3  C   LIG    1       -3.231  -1.504  -0.037  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1       -1.975  -1.921  -0.461  0.00  0.00    +0.049 A 
ATOM      5  C   LIG    1       -1.062  -0.957  -0.887  0.00  0.00    +0.121 A 
ATOM      6  C   LIG    1       -1.424   0.400  -0.870  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1       -4.336  -2.366   0.490  0.00  0.00    +0.036 C 
ATOM      8  C   LIG    1       -2.685   0.812  -0.427  0.00  0.00    +0.008 A 
ATOM      9  C   LIG    1       -5.534  -1.422   0.345  0.00  0.00    +0.013 C 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1       -5.920   1.095  -0.034  0.00  0.00    +0.105 C 
BRANCH  10  12
ATOM     11  C   LIG    1       -6.268   2.521   2.070  0.00  0.00    +0.004 C 
ATOM     12  C   LIG    1       -5.750   2.476   0.638  0.00  0.00    +0.012 C 
ENDBRANCH  10  12
BRANCH  10  13
ATOM     13  C   LIG    1       -5.783   1.256  -1.536  0.00  0.00    +0.308 C 
ATOM     14  O   LIG    1       -5.174   2.132  -2.129  0.00  0.00    -0.251 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -6.456   0.317  -2.229  0.00  0.00    -0.480 OA
ATOM     16  H   LIG    1       -6.260   0.537  -3.164  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH  10  13
ENDBRANCH   1  10
BRANCH   5  17
ATOM     17  O   LIG    1        0.206  -1.196  -1.342  0.00  0.00    -0.492 OA
BRANCH  17  18
ATOM     18  C   LIG    1        0.675  -2.544  -1.289  0.00  0.00    +0.235 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.120  -2.599  -1.789  0.00  0.00    +0.100 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.099  -1.976  -0.855  0.00  0.00    +0.086 A 
ATOM     21  C   LIG    1        3.470  -2.349   0.420  0.00  0.00    +0.126 A 
ATOM     22  C   LIG    1        3.083  -3.423   1.349  0.00  0.00    +0.088 C 
ATOM     23  O   LIG    1        4.415  -1.464   0.859  0.00  0.00    -0.440 OA
ATOM     24  C   LIG    1        4.582  -0.595  -0.188  0.00  0.00    +0.228 A 
ATOM     25  N   LIG    1        3.828  -0.870  -1.236  0.00  0.00    -0.214 NA
BRANCH  24  26
ATOM     26  C   LIG    1        5.550   0.483  -0.004  0.00  0.00    +0.037 A 
ATOM     27  C   LIG    1        6.286   0.629   1.180  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        7.207   1.672   1.327  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        7.418   2.585   0.288  0.00  0.00    -0.050 A 
ATOM     30  C   LIG    1        8.380   3.723   0.458  0.00  0.00    +0.044 C 
ATOM     31  C   LIG    1        6.676   2.454  -0.890  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1        5.756   1.411  -1.035  0.00  0.00    +0.013 A 
ENDBRANCH  24  26
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   5  17
TORSDOF 9