REMARK  Name = BDB041313
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.735   0.121  -3.150  0.00  0.00    +0.318 A 
ATOM      2  N   LIG    1       -2.118  -0.086  -1.881  0.00  0.00    -0.194 NA
ATOM      3  C   LIG    1       -1.331   0.384  -0.890  0.00  0.00    +0.092 A 
ATOM      4  C   LIG    1       -0.144   1.069  -1.170  0.00  0.00    +0.059 A 
ATOM      5  C   LIG    1        0.657   1.563  -0.117  0.00  0.00    +0.130 A 
ATOM      6  N   LIG    1        0.304   1.386   1.167  0.00  0.00    -0.239 NA
ATOM      7  C   LIG    1       -0.838   0.718   1.425  0.00  0.00    +0.125 A 
ATOM      8  C   LIG    1        0.162   1.190  -2.523  0.00  0.00    +0.129 A 
ATOM      9  C   LIG    1       -1.680   0.199   0.450  0.00  0.00    +0.044 A 
ATOM     10  N   LIG    1       -0.611   0.732  -3.526  0.00  0.00    -0.203 NA
ENDROOT
BRANCH   9  11
ATOM     11  C   LIG    1       -2.897  -0.506   0.859  0.00  0.00    +0.072 A 
ATOM     12  N   LIG    1       -3.198  -1.818   0.566  0.00  0.00    -0.266 N 
ATOM     13  C   LIG    1       -2.388  -2.788  -0.135  0.00  0.00    +0.173 C 
ATOM     14  N   LIG    1       -4.387  -2.219   1.061  0.00  0.00    -0.176 NA
ATOM     15  C   LIG    1       -4.861  -1.144   1.697  0.00  0.00    +0.061 A 
ATOM     16  C   LIG    1       -6.172  -1.200   2.385  0.00  0.00    +0.067 C 
ATOM     17  C   LIG    1       -3.967  -0.056   1.611  0.00  0.00    +0.052 A 
ENDBRANCH   9  11
BRANCH   1  19
ATOM     18  C   LIG    1       -3.804  -0.769  -3.761  0.00  0.00    +0.280 C 
ATOM     19  O   LIG    1       -2.519  -0.334  -4.187  0.00  0.00    -0.466 OA
ENDBRANCH   1  19
BRANCH   5  20
ATOM     20  N   LIG    1        1.845   2.260  -0.415  0.00  0.00    -0.324 N 
ATOM     21  H   LIG    1        1.595   3.098  -0.935  0.00  0.00    +0.148 HD
BRANCH  20  22
ATOM     22  C   LIG    1        2.690   2.610   0.732  0.00  0.00    +0.141 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.458   1.433   1.273  0.00  0.00    +0.012 A 
ATOM     24  C   LIG    1        4.165   0.538   0.473  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1        4.276   0.450  -1.004  0.00  0.00    +0.080 C 
ATOM     26  C   LIG    1        5.430  -0.545  -1.107  0.00  0.00    +0.234 C 
ATOM     27  O   LIG    1        5.493  -1.323   0.109  0.00  0.00    -0.491 OA
ATOM     28  C   LIG    1        4.864  -0.526   1.031  0.00  0.00    +0.124 A 
ATOM     29  C   LIG    1        4.904  -0.752   2.392  0.00  0.00    +0.049 A 
ATOM     30  C   LIG    1        4.229   0.146   3.216  0.00  0.00    +0.042 A 
ATOM     31  C   LIG    1        3.526   1.223   2.658  0.00  0.00    +0.129 A 
ATOM     32  F   LIG    1        2.911   2.076   3.492  0.00  0.00    -0.205 F 
ENDBRANCH  22  23
ENDBRANCH  20  22
ENDBRANCH   5  20
TORSDOF 5