REMARK  Name = BDB045449
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.122  -1.120  -0.322  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1       -1.575   0.165  -0.290  0.00  0.00    +0.015 A 
ATOM      3  C   LIG    1       -0.184   0.333  -0.318  0.00  0.00    +0.024 A 
ATOM      4  C   LIG    1        0.690  -0.766  -0.388  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1        0.122  -2.043  -0.433  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -1.267  -2.222  -0.408  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -4.355  -0.437   0.384  0.00  0.00    -0.308 N 
ATOM      8  H   LIG    1       -3.908   0.343   0.844  0.00  0.00    +0.149 HD
ATOM      9  C   LIG    1       -3.590  -1.362  -0.298  0.00  0.00    +0.244 C 
ATOM     10  O   LIG    1       -4.059  -2.352  -0.849  0.00  0.00    -0.270 OA
BRANCH   7  15
ATOM     11  C   LIG    1       -9.114   2.010  -0.089  0.00  0.00    +0.104 C 
ATOM     12  N   LIG    1       -7.757   1.761   0.392  0.00  0.00    -0.305 NA
ATOM     13  C   LIG    1       -6.821   1.502  -0.712  0.00  0.00    +0.086 C 
ATOM     14  C   LIG    1       -6.440   0.032  -0.867  0.00  0.00    +0.037 C 
ATOM     15  C   LIG    1       -5.812  -0.521   0.422  0.00  0.00    +0.076 C 
ATOM     16  C   LIG    1       -6.355   0.179   1.675  0.00  0.00    +0.037 C 
ATOM     17  C   LIG    1       -7.759   0.720   1.429  0.00  0.00    +0.086 C 
ENDBRANCH   7  15
ENDBRANCH   1   9
BRANCH   4  18
ATOM     18  N   LIG    1        2.067  -0.522  -0.399  0.00  0.00    -0.284 N 
ATOM     19  H   LIG    1        2.364   0.443  -0.409  0.00  0.00    +0.155 HD
BRANCH  18  20
ATOM     20  C   LIG    1        3.196  -1.334  -0.458  0.00  0.00    +0.221 A 
ATOM     21  N   LIG    1        4.365  -0.669  -0.478  0.00  0.00    -0.198 NA
ATOM     22  C   LIG    1        5.516  -1.371  -0.527  0.00  0.00    +0.138 A 
ATOM     23  C   LIG    1        5.504  -2.757  -0.579  0.00  0.00    +0.076 A 
ATOM     24 BR   LIG    1        7.068  -3.812  -0.658  0.00  0.00    -0.045 Br
ATOM     25  C   LIG    1        4.268  -3.354  -0.552  0.00  0.00    +0.133 A 
ATOM     26  N   LIG    1        3.111  -2.669  -0.486  0.00  0.00    -0.221 NA
BRANCH  22  27
ATOM     27  N   LIG    1        6.738  -0.677  -0.596  0.00  0.00    -0.325 N 
ATOM     28  H   LIG    1        7.434  -1.135  -0.012  0.00  0.00    +0.148 HD
BRANCH  27  29
ATOM     29  C   LIG    1        6.695   0.774  -0.412  0.00  0.00    +0.072 C 
ATOM     30  C   LIG    1        6.505   1.148   1.069  0.00  0.00    +0.022 C 
ATOM     31  C   LIG    1        7.767   1.897   1.491  0.00  0.00    +0.002 C 
ATOM     32  C   LIG    1        8.828   1.443   0.505  0.00  0.00    +0.002 C 
ATOM     33  C   LIG    1        8.058   1.363  -0.803  0.00  0.00    +0.022 C 
ENDBRANCH  27  29
ENDBRANCH  22  27
ENDBRANCH  18  20
ENDBRANCH   4  18
TORSDOF 6