REMARK  Name = BDB044052
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.739   0.422  -0.327  0.00  0.00    +0.079 A 
ATOM      2  C   LIG    1       -1.728  -0.485  -0.066  0.00  0.00    +0.152 A 
ATOM      3  O   LIG    1       -0.390  -0.204   0.075  0.00  0.00    -0.451 OA
ATOM      4  C   LIG    1        0.238  -1.408   0.353  0.00  0.00    +0.176 C 
ATOM      5  C   LIG    1       -0.747  -2.522   0.351  0.00  0.00    +0.231 C 
ATOM      6  O   LIG    1       -0.570  -3.706   0.533  0.00  0.00    -0.283 OA
ATOM      7  C   LIG    1        1.546  -1.581   0.589  0.00  0.00    +0.058 C 
ATOM      8  C   LIG    1       -2.007  -1.843   0.071  0.00  0.00    +0.068 A 
ATOM      9  C   LIG    1       -3.282  -2.361  -0.049  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1       -4.314  -1.458  -0.312  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1       -4.049  -0.079  -0.446  0.00  0.00    +0.017 A 
ENDROOT
BRANCH   7  12
ATOM     12  C   LIG    1        2.581  -0.533   0.596  0.00  0.00    -0.018 A 
ATOM     13  C   LIG    1        2.317   0.804   0.928  0.00  0.00    +0.053 A 
ATOM     14  C   LIG    1        3.346   1.744   0.924  0.00  0.00    +0.117 A 
ATOM     15  C   LIG    1        4.650   1.377   0.621  0.00  0.00    +0.045 A 
ATOM     16  C   LIG    1        4.931   0.049   0.312  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1        3.904  -0.900   0.301  0.00  0.00    +0.008 A 
BRANCH  14  18
ATOM     18  O   LIG    1        3.103   3.055   1.217  0.00  0.00    -0.507 OA
ATOM     19  H   LIG    1        2.141   3.175   1.304  0.00  0.00    +0.292 HD
ENDBRANCH  14  18
ENDBRANCH   7  12
BRANCH   1  23
ATOM     20  N   LIG    1       -3.248   2.612  -1.245  0.00  0.00    -0.325 N 
ATOM     21  H   LIG    1       -2.959   3.571  -1.399  0.00  0.00    +0.145 HD
ATOM     22  H   LIG    1       -3.847   2.193  -1.942  0.00  0.00    +0.145 HD
ATOM     23  C   LIG    1       -2.439   1.869  -0.429  0.00  0.00    +0.245 C 
ATOM     24  O   LIG    1       -1.506   2.386   0.170  0.00  0.00    -0.270 OA
ENDBRANCH   1  23
TORSDOF 3