REMARK  Name = BDB049944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.030  -0.346   0.084  0.00  0.00    -0.083 NA
ATOM      2  C   LIG    1       -1.574  -1.323  -0.564  0.00  0.00    +0.133 C 
ATOM      3  C   LIG    1       -0.943  -2.542  -1.147  0.00  0.00    +0.027 A 
ATOM      4  C   LIG    1       -1.986  -3.305  -1.688  0.00  0.00    +0.041 A 
ATOM      5  C   LIG    1       -1.740  -4.529  -2.279  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -0.417  -4.972  -2.363  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1        0.631  -4.197  -1.843  0.00  0.00    +0.001 A 
ATOM      8  N   LIG    1       -3.218  -2.718  -1.454  0.00  0.00    -0.312 N 
ATOM      9  H   LIG    1       -4.081  -2.960  -1.932  0.00  0.00    +0.152 HD
ATOM     10  C   LIG    1        0.372  -2.970  -1.224  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1       -3.067  -1.463  -0.880  0.00  0.00    +0.074 C 
ATOM     12  C   LIG    1       -4.046  -0.560  -0.686  0.00  0.00    +0.069 C 
ATOM     13  C   LIG    1       -4.155   0.799  -0.125  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1       -5.513   1.148  -0.219  0.00  0.00    +0.043 A 
ATOM     15  C   LIG    1       -6.027   2.358   0.208  0.00  0.00    +0.039 A 
ATOM     16  C   LIG    1       -5.129   3.268   0.757  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -3.766   2.957   0.862  0.00  0.00    +0.016 A 
ATOM     18 BR   LIG    1       -5.753   4.947   1.364  0.00  0.00    -0.050 Br
ATOM     19  N   LIG    1       -6.249   0.124  -0.801  0.00  0.00    -0.281 N 
ATOM     20  H   LIG    1       -7.239   0.140  -0.992  0.00  0.00    +0.155 HD
ATOM     21  C   LIG    1       -3.276   1.719   0.418  0.00  0.00    +0.011 A 
ATOM     22  C   LIG    1       -5.443  -0.945  -1.133  0.00  0.00    +0.251 C 
ATOM     23  O   LIG    1       -5.796  -1.971  -1.689  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  24
ATOM     24  O   LIG    1        0.350  -0.481   0.243  0.00  0.00    -0.392 OA
BRANCH  24  25
ATOM     25  C   LIG    1        0.833   0.634   1.001  0.00  0.00    +0.278 C 
BRANCH  25  26
ATOM     26  C   LIG    1        2.353   0.487   1.154  0.00  0.00    +0.128 C 
BRANCH  26  28
ATOM     27  C   LIG    1        2.991   2.838   1.349  0.00  0.00    +0.105 C 
ATOM     28  N   LIG    1        2.967   1.526   1.989  0.00  0.00    -0.300 NA
BRANCH  28  29
ATOM     29  C   LIG    1        4.275   1.149   2.560  0.00  0.00    +0.117 C 
BRANCH  29  30
ATOM     30  C   LIG    1        5.578   1.194   1.724  0.00  0.00    +0.154 C 
BRANCH  30  31
ATOM     31  O   LIG    1        5.939   2.543   1.393  0.00  0.00    -0.388 OA
ATOM     32  H   LIG    1        6.721   2.454   0.813  0.00  0.00    +0.210 HD
ENDBRANCH  30  31
BRANCH  30  33
ATOM     33  C   LIG    1        5.564   0.358   0.446  0.00  0.00    +0.188 C 
BRANCH  33  34
ATOM     34  O   LIG    1        6.886   0.365  -0.107  0.00  0.00    -0.392 OA
ATOM     35  H   LIG    1        6.851  -0.162  -0.925  0.00  0.00    +0.210 HD
ENDBRANCH  33  34
ENDBRANCH  30  33
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 9