REMARK  Name = BDB022179
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.313  -1.712  -0.103  0.00  0.00    +0.083 C 
ATOM      2  C   LIG    1        1.694  -1.124   0.300  0.00  0.00    +0.171 C 
ATOM      3  C   LIG    1        2.785  -2.222   0.419  0.00  0.00    +0.240 C 
ATOM      4  O   LIG    1        3.950  -2.035   0.055  0.00  0.00    -0.273 OA
ATOM      5  N   LIG    1        2.436  -3.404   1.031  0.00  0.00    -0.269 N 
ATOM      6  H   LIG    1        3.173  -4.074   1.213  0.00  0.00    +0.156 HD
ATOM      7  C   LIG    1        1.109  -3.737   1.127  0.00  0.00    +0.127 A 
ATOM      8  N   LIG    1        0.578  -4.870   1.666  0.00  0.00    -0.253 N 
ATOM      9  C   LIG    1        1.264  -5.949   2.333  0.00  0.00    +0.174 C 
ATOM     10  N   LIG    1       -0.755  -4.944   1.501  0.00  0.00    -0.175 NA
ATOM     11  C   LIG    1       -1.081  -3.813   0.856  0.00  0.00    +0.066 A 
ATOM     12  C   LIG    1       -2.496  -3.578   0.473  0.00  0.00    +0.068 C 
ATOM     13  C   LIG    1        0.063  -3.002   0.620  0.00  0.00    +0.025 A 
ENDROOT
BRANCH   1  17
ATOM     14  C   LIG    1       -3.025   0.981   0.651  0.00  0.00    +0.162 A 
ATOM     15  C   LIG    1       -2.201   0.556   1.702  0.00  0.00    +0.162 A 
ATOM     16  C   LIG    1       -1.144  -0.332   1.483  0.00  0.00    +0.053 A 
ATOM     17  C   LIG    1       -0.853  -0.785   0.188  0.00  0.00    -0.034 A 
ATOM     18  C   LIG    1       -1.661  -0.333  -0.869  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1       -2.739   0.533  -0.639  0.00  0.00    +0.050 A 
BRANCH  15  20
ATOM     20  O   LIG    1       -2.432   0.953   2.997  0.00  0.00    -0.491 OA
ATOM     21  C   LIG    1       -1.819   2.223   3.221  0.00  0.00    +0.277 C 
ENDBRANCH  15  20
BRANCH  14  22
ATOM     22  O   LIG    1       -4.057   1.817   0.986  0.00  0.00    -0.489 OA
BRANCH  22  24
ATOM     23  C   LIG    1       -5.977   3.155   0.550  0.00  0.00    +0.048 C 
ATOM     24  C   LIG    1       -4.917   2.256  -0.061  0.00  0.00    +0.226 C 
ENDBRANCH  22  24
ENDBRANCH  14  22
ENDBRANCH   1  17
BRANCH   2  25
ATOM     25  N   LIG    1        2.191  -0.125  -0.660  0.00  0.00    -0.299 N 
ATOM     26  H   LIG    1        3.028  -0.395  -1.168  0.00  0.00    +0.150 HD
ATOM     27  C   LIG    1        1.988   1.223  -0.457  0.00  0.00    +0.245 C 
ATOM     28  O   LIG    1        1.317   1.675   0.462  0.00  0.00    -0.270 OA
BRANCH  27  29
ATOM     29  C   LIG    1        2.679   2.144  -1.405  0.00  0.00    +0.037 A 
ATOM     30  C   LIG    1        3.045   1.745  -2.698  0.00  0.00    +0.016 A 
ATOM     31  C   LIG    1        3.685   2.643  -3.565  0.00  0.00    -0.050 A 
ATOM     32  C   LIG    1        4.108   2.205  -4.936  0.00  0.00    +0.044 C 
ATOM     33  C   LIG    1        3.969   3.940  -3.117  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1        3.592   4.346  -1.837  0.00  0.00    +0.001 A 
ATOM     35  C   LIG    1        2.942   3.453  -0.985  0.00  0.00    +0.013 A 
ENDBRANCH  27  29
ENDBRANCH   2  25
TORSDOF 6