REMARK  Name = BDB044921
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.290  -3.749   0.615  0.00  0.00    +0.233 A 
ATOM      2  N   LIG    1        1.752  -2.642   1.188  0.00  0.00    -0.128 NA
ATOM      3  N   LIG    1        0.744  -1.783   0.941  0.00  0.00    -0.196 N 
ATOM      4  C   LIG    1       -0.259  -2.398   0.243  0.00  0.00    +0.169 A 
ATOM      5  C   LIG    1       -1.433  -1.623  -0.093  0.00  0.00    +0.045 A 
ATOM      6  C   LIG    1       -1.449  -0.281   0.341  0.00  0.00    +0.078 A 
ATOM      7  N   LIG    1       -0.368   0.295   1.067  0.00  0.00    -0.231 NA
ATOM      8  C   LIG    1       -2.559   0.516   0.043  0.00  0.00    +0.051 A 
ATOM      9  C   LIG    1       -3.665   0.001  -0.649  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1       -3.599  -1.329  -1.099  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1       -2.501  -2.146  -0.815  0.00  0.00    +0.015 A 
ATOM     12  C   LIG    1        0.673  -0.449   1.338  0.00  0.00    +0.138 A 
ATOM     13  N   LIG    1        0.072  -3.650   0.013  0.00  0.00    -0.194 NA
ENDROOT
BRANCH   1  14
ATOM     14  N   LIG    1        1.926  -4.916   0.566  0.00  0.00    -0.326 N 
ATOM     15  H   LIG    1        2.928  -4.892   0.697  0.00  0.00    +0.145 HD
ATOM     16  H   LIG    1        1.620  -5.560  -0.152  0.00  0.00    +0.145 HD
ENDBRANCH   1  14
BRANCH   9  17
ATOM     17  N   LIG    1       -4.769   0.772  -1.034  0.00  0.00    -0.342 N 
ATOM     18  H   LIG    1       -5.598   0.197  -1.163  0.00  0.00    +0.146 HD
BRANCH  17  19
ATOM     19  C   LIG    1       -5.037   2.039  -0.357  0.00  0.00    +0.129 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -6.329   2.674  -0.886  0.00  0.00    +0.174 C 
BRANCH  20  21
ATOM     21  O   LIG    1       -6.649   3.864  -0.170  0.00  0.00    -0.393 OA
ATOM     22  H   LIG    1       -6.853   3.611   0.747  0.00  0.00    +0.209 HD
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  17  19
ENDBRANCH   9  17
BRANCH  12  23
ATOM     23  C   LIG    1        1.875   0.077   2.075  0.00  0.00    +0.111 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.937   0.600   1.135  0.00  0.00    -0.036 A 
ATOM     25  C   LIG    1        4.109  -0.139   0.906  0.00  0.00    +0.053 A 
ATOM     26  C   LIG    1        5.039   0.374   0.027  0.00  0.00    +0.166 A 
ATOM     27  O   LIG    1        6.222  -0.208  -0.307  0.00  0.00    -0.453 OA
ATOM     28  C   LIG    1        6.748   0.761  -1.238  0.00  0.00    +0.466 C 
ATOM     29  O   LIG    1        5.878   1.893  -1.441  0.00  0.00    -0.453 OA
ATOM     30  C   LIG    1        4.844   1.572  -0.620  0.00  0.00    +0.166 A 
ATOM     31  C   LIG    1        3.706   2.323  -0.425  0.00  0.00    +0.050 A 
ATOM     32  C   LIG    1        2.744   1.829   0.461  0.00  0.00    +0.008 A 
ENDBRANCH  23  24
ENDBRANCH  12  23
TORSDOF 7