REMARK  Name = BDB047398
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.559  -0.801   0.163  0.00  0.00    +0.127 A 
ATOM      2  C   LIG    1       -0.435  -0.847  -0.691  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1        0.168  -2.099  -0.915  0.00  0.00    +0.018 A 
ATOM      4  C   LIG    1       -0.295  -3.272  -0.292  0.00  0.00    -0.017 A 
ATOM      5  C   LIG    1       -1.403  -3.201   0.576  0.00  0.00    -0.014 A 
ATOM      6  C   LIG    1       -1.862  -4.373   1.201  0.00  0.00    +0.008 A 
ATOM      7  C   LIG    1       -1.236  -5.599   0.970  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -0.144  -5.669   0.111  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        0.324  -4.513  -0.516  0.00  0.00    +0.008 A 
ATOM     10  C   LIG    1       -2.023  -1.962   0.794  0.00  0.00    +0.054 A 
ENDROOT
BRANCH   1  11
ATOM     11  O   LIG    1       -2.119   0.441   0.340  0.00  0.00    -0.492 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -3.427   0.502   0.910  0.00  0.00    +0.229 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -3.943   1.937   0.799  0.00  0.00    +0.041 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -4.108   2.381  -0.659  0.00  0.00    +0.003 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -5.958   4.096  -0.269  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -4.557   3.837  -0.801  0.00  0.00    -0.003 C 
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   1  11
BRANCH   2  17
ATOM     17  C   LIG    1        0.048   0.422  -1.395  0.00  0.00    +0.160 C 
BRANCH  17  18
ATOM     18  O   LIG    1        0.233   1.501  -0.466  0.00  0.00    -0.386 OA
ATOM     19  H   LIG    1       -0.495   1.428   0.179  0.00  0.00    +0.210 HD
ENDBRANCH  17  18
BRANCH  17  20
ATOM     20  C   LIG    1        1.298   0.349  -2.297  0.00  0.00    +0.125 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.543   0.047  -1.563  0.00  0.00    -0.099 C 
ATOM     22  C   LIG    1        3.551  -0.194  -0.955  0.00  0.00    -0.102 C 
BRANCH  22  23
ATOM     23  C   LIG    1        4.767  -0.474  -0.182  0.00  0.00    +0.089 C 
BRANCH  23  24
ATOM     24  C   LIG    1        5.429   0.824   0.277  0.00  0.00    +0.024 C 
BRANCH  24  25
ATOM     25  C   LIG    1        6.624   0.547   1.180  0.00  0.00    +0.121 C 
BRANCH  25  26
ATOM     26  C   LIG    1        7.346   1.820   1.539  0.00  0.00    +0.305 C 
ATOM     27  O   LIG    1        8.439   2.131   1.094  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1        6.670   2.593   2.417  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1        5.805   2.230   2.686  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 14