REMARK  Name = BDB000522
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.559   2.446  -2.034  0.00  0.00    +0.082 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -1.804   1.979  -2.780  0.00  0.00    +0.232 C 
BRANCH   2   3
ATOM      3  O   LIG    1       -2.587   1.075  -2.004  0.00  0.00    -0.492 OA
BRANCH   3  13
ATOM      4  C   LIG    1       -4.259   0.562  -0.427  0.00  0.00    +0.003 A 
ATOM      5  C   LIG    1       -5.221   0.989   0.527  0.00  0.00    +0.006 A 
ATOM      6  C   LIG    1       -5.413   2.352   0.747  0.00  0.00    +0.047 A 
ATOM      7  N   LIG    1       -6.390   2.482   1.708  0.00  0.00    -0.361 N 
ATOM      8  H   LIG    1       -6.730   3.365   2.062  0.00  0.00    +0.165 HD
ATOM      9  C   LIG    1       -6.825   1.250   2.112  0.00  0.00    +0.083 A 
ATOM     10  C   LIG    1       -4.692   3.335   0.068  0.00  0.00    +0.030 A 
ATOM     11  C   LIG    1       -3.739   2.912  -0.864  0.00  0.00    +0.048 A 
ATOM     12  C   LIG    1       -6.120   0.306   1.401  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1       -3.515   1.556  -1.115  0.00  0.00    +0.124 A 
BRANCH   4  14
ATOM     14  C   LIG    1       -4.002  -0.908  -0.691  0.00  0.00    +0.039 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -2.623  -2.925  -0.074  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -2.883  -1.452   0.199  0.00  0.00    +0.001 C 
ENDBRANCH  14  16
ENDBRANCH   4  14
ENDBRANCH   3  13
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  17
ATOM     17  C   LIG    1        0.259   1.278  -1.490  0.00  0.00    +0.232 C 
BRANCH  17  18
ATOM     18  O   LIG    1        1.465   1.808  -0.938  0.00  0.00    -0.492 OA
BRANCH  18  19
ATOM     19  C   LIG    1        2.335   0.908  -0.380  0.00  0.00    +0.121 A 
ATOM     20  C   LIG    1        2.128  -0.469  -0.272  0.00  0.00    +0.049 A 
ATOM     21  C   LIG    1        3.118  -1.243   0.320  0.00  0.00    -0.040 A 
ATOM     22  C   LIG    1        3.086  -2.718   0.577  0.00  0.00    +0.036 C 
ATOM     23  C   LIG    1        4.573  -3.010   0.825  0.00  0.00    +0.013 C 
ATOM     24  C   LIG    1        5.166  -1.725   1.444  0.00  0.00    +0.030 C 
ATOM     25  C   LIG    1        4.298  -0.671   0.811  0.00  0.00    -0.040 A 
ATOM     26  C   LIG    1        4.505   0.694   0.725  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        3.519   1.479   0.119  0.00  0.00    +0.046 A 
BRANCH  24  28
ATOM     28  C   LIG    1        6.675  -1.576   1.284  0.00  0.00    +0.128 C 
BRANCH  28  29
ATOM     29  C   LIG    1        7.142  -1.436  -0.139  0.00  0.00    +0.305 C 
ATOM     30  O   LIG    1        7.224  -2.327  -0.967  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1        7.502  -0.176  -0.451  0.00  0.00    -0.481 OA
ATOM     32  H   LIG    1        7.743  -0.227  -1.399  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