REMARK  Name = BDB044680
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.332  -1.546  -0.414  0.00  0.00    +0.173 C 
ATOM      2  C   LIG    1       -2.464  -0.589  -0.220  0.00  0.00    +0.006 A 
ATOM      3  C   LIG    1       -3.634  -1.180  -0.667  0.00  0.00    -0.014 A 
ATOM      4  C   LIG    1       -4.850  -0.524  -0.591  0.00  0.00    +0.015 A 
ATOM      5  C   LIG    1       -4.898   0.777  -0.067  0.00  0.00    -0.013 A 
ATOM      6  C   LIG    1       -3.699   1.411   0.381  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1       -3.803   2.722   0.893  0.00  0.00    +0.059 A 
ATOM      8  C   LIG    1       -5.034   3.364   0.958  0.00  0.00    +0.159 A 
ATOM      9  C   LIG    1       -6.207   2.749   0.523  0.00  0.00    +0.162 A 
ATOM     10  C   LIG    1       -6.131   1.454   0.012  0.00  0.00    +0.058 A 
ATOM     11  C   LIG    1       -3.338  -2.541  -1.177  0.00  0.00    +0.196 C 
ATOM     12  C   LIG    1       -2.469   0.704   0.295  0.00  0.00    +0.039 A 
ATOM     13  O   LIG    1       -1.897  -2.592  -1.248  0.00  0.00    -0.363 OA
ENDROOT
BRANCH   1  15
ATOM     14  C   LIG    1       -0.765  -3.423   1.219  0.00  0.00    +0.007 C 
ATOM     15  C   LIG    1       -0.790  -2.129   0.868  0.00  0.00    +0.001 C 
ENDBRANCH   1  15
BRANCH   8  16
ATOM     16  O   LIG    1       -5.071   4.636   1.466  0.00  0.00    -0.503 OA
ATOM     17  H   LIG    1       -6.011   4.898   1.420  0.00  0.00    +0.292 HD
ENDBRANCH   8  16
BRANCH   9  18
ATOM     18  O   LIG    1       -7.342   3.507   0.650  0.00  0.00    -0.491 OA
ATOM     19  C   LIG    1       -8.554   2.929   0.181  0.00  0.00    +0.277 C 
ENDBRANCH   9  18
BRANCH  12  20
ATOM     20  C   LIG    1       -1.230   1.291   0.718  0.00  0.00    -0.062 C 
ATOM     21  C   LIG    1       -0.179   1.756   1.071  0.00  0.00    -0.061 C 
BRANCH  21  22
ATOM     22  C   LIG    1        1.112   2.299   1.504  0.00  0.00    +0.212 C 
BRANCH  22  23
ATOM     23  C   LIG    1        1.849   1.273   2.312  0.00  0.00    +0.013 C 
ATOM     24  C   LIG    1        2.834   0.453   1.903  0.00  0.00    -0.028 C 
BRANCH  24  25
ATOM     25  C   LIG    1        3.421   0.354   0.522  0.00  0.00    +0.027 C 
BRANCH  25  26
ATOM     26  C   LIG    1        3.135  -1.018  -0.095  0.00  0.00    +0.004 C 
BRANCH  26  27
ATOM     27  C   LIG    1        3.615  -1.146  -1.544  0.00  0.00    +0.000 C 
BRANCH  27  28
ATOM     28  C   LIG    1        5.114  -0.925  -1.776  0.00  0.00    +0.000 C 
BRANCH  28  29
ATOM     29  C   LIG    1        5.998  -1.928  -1.030  0.00  0.00    -0.000 C 
BRANCH  29  30
ATOM     30  C   LIG    1        7.495  -1.706  -1.263  0.00  0.00    -0.003 C 
ATOM     31  C   LIG    1        7.935  -1.965  -2.695  0.00  0.00    +0.004 C 
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  22  23
BRANCH  22  32
ATOM     32  O   LIG    1        0.909   3.439   2.330  0.00  0.00    -0.376 OA
ATOM     33  H   LIG    1        0.143   3.246   2.895  0.00  0.00    +0.211 HD
ENDBRANCH  22  32
ENDBRANCH  21  22
ENDBRANCH  12  20
TORSDOF 13