REMARK  Name = BDB000501
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.126   0.475  -0.568  0.00  0.00    +0.082 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -0.890   1.494  -1.406  0.00  0.00    +0.232 C 
BRANCH   2   3
ATOM      3  O   LIG    1       -1.860   0.874  -2.248  0.00  0.00    -0.492 OA
BRANCH   3   7
ATOM      4  C   LIG    1       -5.773   0.000  -1.001  0.00  0.00    +0.007 A 
ATOM      5  C   LIG    1       -4.859   0.543  -0.082  0.00  0.00    +0.014 A 
ATOM      6  C   LIG    1       -3.541   0.854  -0.449  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1       -3.107   0.628  -1.750  0.00  0.00    +0.121 A 
ATOM      8  C   LIG    1       -4.002   0.086  -2.674  0.00  0.00    +0.046 A 
ATOM      9  C   LIG    1       -5.318  -0.224  -2.308  0.00  0.00    +0.014 A 
BRANCH   4  12
ATOM     10  C   LIG    1       -8.897  -0.452   0.815  0.00  0.00    +0.222 A 
ATOM     11  N   LIG    1       -7.579  -0.067   0.682  0.00  0.00    -0.205 NA
ATOM     12  C   LIG    1       -7.147  -0.302  -0.545  0.00  0.00    +0.112 A 
ATOM     13  S   LIG    1       -8.331  -1.002  -1.589  0.00  0.00    -0.072 S 
ATOM     14  C   LIG    1       -9.471  -0.981  -0.317  0.00  0.00    +0.114 A 
BRANCH  10  16
ATOM     15  C   LIG    1       -8.884   0.220   3.017  0.00  0.00    +0.279 C 
ATOM     16  O   LIG    1       -9.632  -0.344   1.946  0.00  0.00    -0.479 OA
ENDBRANCH  10  16
ENDBRANCH   4  12
ENDBRANCH   3   7
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  17
ATOM     17  C   LIG    1        0.525  -0.606  -1.430  0.00  0.00    +0.232 C 
BRANCH  17  18
ATOM     18  O   LIG    1        1.286  -1.499  -0.614  0.00  0.00    -0.492 OA
BRANCH  18  19
ATOM     19  C   LIG    1        2.603  -1.215  -0.375  0.00  0.00    +0.121 A 
ATOM     20  C   LIG    1        3.276  -0.049  -0.746  0.00  0.00    +0.049 A 
ATOM     21  C   LIG    1        4.620   0.075  -0.419  0.00  0.00    -0.040 A 
ATOM     22  C   LIG    1        5.523   1.237  -0.688  0.00  0.00    +0.036 C 
ATOM     23  C   LIG    1        6.902   0.592  -0.484  0.00  0.00    +0.013 C 
ATOM     24  C   LIG    1        6.723  -0.544   0.550  0.00  0.00    +0.030 C 
ATOM     25  C   LIG    1        5.293  -0.929   0.284  0.00  0.00    -0.040 A 
ATOM     26  C   LIG    1        4.638  -2.087   0.665  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        3.288  -2.222   0.329  0.00  0.00    +0.046 A 
BRANCH  24  28
ATOM     28  C   LIG    1        6.914  -0.083   1.993  0.00  0.00    +0.128 C 
BRANCH  28  29
ATOM     29  C   LIG    1        8.363   0.166   2.286  0.00  0.00    +0.305 C 
ATOM     30  O   LIG    1        8.912   1.254   2.333  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1        9.059  -0.967   2.490  0.00  0.00    -0.481 OA
ATOM     32  H   LIG    1        9.973  -0.660   2.671  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  24  28
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 11