REMARK  Name = BDB002744
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.098   0.775   0.517  0.00  0.00    +0.075 C 
ATOM      2  C   LIG    1       -0.852   0.441  -0.979  0.00  0.00    +0.037 C 
ATOM      3  C   LIG    1        0.539   0.879  -1.428  0.00  0.00    +0.109 C 
ATOM      4  N   LIG    1        1.583   0.180  -0.678  0.00  0.00    -0.300 N 
ATOM      5  C   LIG    1        2.833   0.028  -1.278  0.00  0.00    +0.237 C 
ATOM      6  O   LIG    1        3.097   0.581  -2.347  0.00  0.00    -0.274 OA
ATOM      7  C   LIG    1        1.227  -0.326   0.650  0.00  0.00    +0.109 C 
ATOM      8  C   LIG    1        0.208   0.577   1.338  0.00  0.00    +0.037 C 
ENDROOT
BRANCH   1   9
ATOM      9  C   LIG    1       -1.503   2.245   0.728  0.00  0.00    +0.314 C 
ATOM     10  O   LIG    1       -1.624   2.749   1.839  0.00  0.00    -0.250 OA
BRANCH   9  11
ATOM     11  O   LIG    1       -1.726   2.905  -0.437  0.00  0.00    -0.465 OA
BRANCH  11  13
ATOM     12  C   LIG    1       -3.623   4.384  -0.158  0.00  0.00    +0.048 C 
ATOM     13  C   LIG    1       -2.118   4.282  -0.324  0.00  0.00    +0.229 C 
ENDBRANCH  11  13
ENDBRANCH   9  11
ENDBRANCH   1   9
BRANCH   5  14
ATOM     14  C   LIG    1        3.857  -0.813  -0.542  0.00  0.00    +0.242 C 
BRANCH  14  15
ATOM     15  N   LIG    1        4.922  -1.287  -1.397  0.00  0.00    -0.223 N 
ATOM     16  N   LIG    1        5.243  -2.592  -1.425  0.00  0.00    -0.044 NA
ATOM     17  N   LIG    1        6.324  -2.665  -2.191  0.00  0.00    -0.023 NA
ATOM     18  N   LIG    1        6.704  -1.417  -2.625  0.00  0.00    -0.117 NA
ATOM     19  C   LIG    1        5.828  -0.578  -2.120  0.00  0.00    +0.245 A 
ENDBRANCH  14  15
ENDBRANCH   5  14
BRANCH   1  20
ATOM     20  C   LIG    1       -2.304  -0.035   1.080  0.00  0.00    +0.053 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.171  -1.541   1.125  0.00  0.00    -0.044 A 
ATOM     22  C   LIG    1       -1.624  -2.178   2.247  0.00  0.00    +0.042 A 
ATOM     23  C   LIG    1       -1.502  -3.564   2.274  0.00  0.00    +0.124 A 
ATOM     24  F   LIG    1       -0.965  -4.155   3.350  0.00  0.00    -0.205 F 
ATOM     25  C   LIG    1       -1.925  -4.343   1.205  0.00  0.00    +0.038 A 
ATOM     26  C   LIG    1       -2.490  -3.725   0.092  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1       -2.617  -2.333   0.055  0.00  0.00    +0.004 A 
ENDBRANCH  20  21
ENDBRANCH   1  20
TORSDOF 7