REMARK  Name = BDB045947
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.175   1.211  -1.341  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -0.200   2.288  -2.380  0.00  0.00    +0.122 C 
ATOM      3  C   LIG    1        1.131   2.861  -2.886  0.00  0.00    +0.036 C 
ATOM      4  C   LIG    1        2.189   2.433  -1.871  0.00  0.00    -0.001 C 
ATOM      5  C   LIG    1        3.075   1.288  -2.368  0.00  0.00    +0.034 C 
ATOM      6  C   LIG    1        3.373   0.507  -1.117  0.00  0.00    -0.073 C 
ATOM      7  C   LIG    1        4.402  -0.348  -1.008  0.00  0.00    -0.028 C 
ATOM      8  C   LIG    1        2.395   0.866  -0.028  0.00  0.00    +0.035 C 
ATOM      9  C   LIG    1        1.420   1.839  -0.687  0.00  0.00    +0.006 C 
ENDROOT
BRANCH   1  11
ATOM     10  C   LIG    1       -2.178   1.153  -0.343  0.00  0.00    -0.000 C 
ATOM     11  C   LIG    1       -0.874   0.832  -0.318  0.00  0.00    -0.022 C 
BRANCH  10  12
ATOM     12  C   LIG    1       -3.170   0.726   0.702  0.00  0.00    +0.137 C 
BRANCH  12  13
ATOM     13  O   LIG    1       -3.722   1.905   1.279  0.00  0.00    -0.388 OA
ATOM     14  H   LIG    1       -4.154   2.404   0.567  0.00  0.00    +0.210 HD
ENDBRANCH  12  13
BRANCH  12  15
ATOM     15  C   LIG    1       -4.284  -0.137   0.097  0.00  0.00    +0.035 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -5.276  -0.622   1.160  0.00  0.00    +0.003 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -6.362  -1.506   0.541  0.00  0.00    -0.000 C 
BRANCH  17  19
ATOM     18  C   LIG    1       -8.169  -1.066   2.288  0.00  0.00    +0.004 C 
ATOM     19  C   LIG    1       -7.319  -2.105   1.574  0.00  0.00    -0.003 C 
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH  10  12
ENDBRANCH   1  11
BRANCH   2  20
ATOM     20  O   LIG    1       -0.944   1.733  -3.456  0.00  0.00    -0.391 OA
ATOM     21  H   LIG    1       -1.096   2.445  -4.101  0.00  0.00    +0.210 HD
ENDBRANCH   2  20
BRANCH   7  22
ATOM     22  C   LIG    1        4.765  -1.140   0.216  0.00  0.00    +0.027 C 
BRANCH  22  23
ATOM     23  C   LIG    1        6.125  -0.708   0.765  0.00  0.00    +0.015 C 
BRANCH  23  24
ATOM     24  C   LIG    1        6.509  -1.527   1.991  0.00  0.00    +0.121 C 
BRANCH  24  25
ATOM     25  C   LIG    1        7.824  -1.059   2.558  0.00  0.00    +0.305 C 
ATOM     26  O   LIG    1        7.928  -0.333   3.534  0.00  0.00    -0.251 OA
BRANCH  25  27
ATOM     27  O   LIG    1        8.896  -1.513   1.870  0.00  0.00    -0.481 OA
ATOM     28  H   LIG    1        8.668  -2.080   1.110  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   7  22
TORSDOF 13