REMARK  Name = BDB047959
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.671  -1.421   0.200  0.00  0.00    +0.106 C 
ATOM      2  C   LIG    1       -1.156  -1.394   0.221  0.00  0.00    +0.138 C 
ATOM      3  N   LIG    1       -0.459  -0.406  -0.236  0.00  0.00    -0.082 NA
ATOM      4  C   LIG    1       -0.780  -2.682   0.788  0.00  0.00    +0.031 A 
ATOM      5  C   LIG    1       -1.997  -3.331   0.992  0.00  0.00    +0.074 A 
ATOM      6  C   LIG    1       -2.024  -4.610   1.520  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1       -0.810  -5.226   1.840  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1        0.410  -4.561   1.629  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        0.434  -3.270   1.095  0.00  0.00    +0.012 A 
ATOM     10  N   LIG    1       -3.125  -2.577   0.625  0.00  0.00    -0.244 NA
ENDROOT
BRANCH   1  12
ATOM     11  C   LIG    1       -4.920  -0.725  -0.596  0.00  0.00    +0.201 A 
ATOM     12  C   LIG    1       -3.617  -0.413  -0.236  0.00  0.00    +0.071 A 
ATOM     13  C   LIG    1       -3.495   1.014  -0.373  0.00  0.00    +0.014 A 
ATOM     14  C   LIG    1       -4.713   1.494  -0.872  0.00  0.00    +0.064 A 
ATOM     15  C   LIG    1       -4.944   2.849  -1.140  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1       -3.921   3.762  -0.884  0.00  0.00    +0.017 A 
ATOM     17  C   LIG    1       -2.707   3.327  -0.366  0.00  0.00    +0.002 A 
ATOM     18 BR   LIG    1       -6.599   3.454  -1.823  0.00  0.00    -0.048 Br
ATOM     19  C   LIG    1       -2.487   1.968  -0.103  0.00  0.00    +0.011 A 
ATOM     20  N   LIG    1       -5.546   0.410  -1.008  0.00  0.00    -0.324 N 
ATOM     21  H   LIG    1       -6.501   0.449  -1.335  0.00  0.00    +0.169 HD
BRANCH  11  22
ATOM     22  O   LIG    1       -5.583  -1.876  -0.603  0.00  0.00    -0.493 OA
ATOM     23  H   LIG    1       -4.982  -2.535  -0.191  0.00  0.00    +0.294 HD
ENDBRANCH  11  22
ENDBRANCH   1  12
BRANCH   3  24
ATOM     24  O   LIG    1        0.917  -0.629  -0.130  0.00  0.00    -0.392 OA
BRANCH  24  25
ATOM     25  C   LIG    1        1.606   0.481  -0.720  0.00  0.00    +0.278 C 
BRANCH  25  26
ATOM     26  C   LIG    1        3.114   0.252  -0.557  0.00  0.00    +0.128 C 
BRANCH  26  27
ATOM     27  N   LIG    1        3.940   1.298  -1.188  0.00  0.00    -0.299 NA
ATOM     28  C   LIG    1        5.359   0.909  -1.225  0.00  0.00    +0.084 C 
ATOM     29  C   LIG    1        5.934   1.292   0.130  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1        5.021   2.395   0.646  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1        3.946   2.554  -0.421  0.00  0.00    +0.084 C 
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   3  24
TORSDOF 6