REMARK  Name = BDB011227
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.881  -1.372   0.471  0.00  0.00    -0.254 N 
ATOM      2  C   LIG    1       -1.201  -0.040   0.463  0.00  0.00    +0.159 C 
ATOM      3  C   LIG    1        0.208  -0.495   0.341  0.00  0.00    +0.057 A 
ATOM      4  C   LIG    1        0.325  -1.847   0.229  0.00  0.00    +0.061 A 
ATOM      5  C   LIG    1        1.677  -2.151   0.102  0.00  0.00    +0.041 A 
ATOM      6  C   LIG    1        2.373  -0.939   0.150  0.00  0.00    +0.054 A 
ATOM      7  N   LIG    1        1.442   0.087   0.324  0.00  0.00    -0.339 N 
ATOM      8  C   LIG    1       -0.978  -2.449   0.274  0.00  0.00    +0.253 C 
ATOM      9  O   LIG    1       -1.204  -3.644   0.173  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1       -3.742   0.178   2.313  0.00  0.00    +0.045 C 
ATOM     11  C   LIG    1       -4.183  -0.741   1.207  0.00  0.00    -0.029 A 
ATOM     12  C   LIG    1       -3.299  -1.514   0.422  0.00  0.00    +0.042 A 
ATOM     13  C   LIG    1       -3.845  -2.454  -0.472  0.00  0.00    +0.043 A 
ATOM     14  C   LIG    1       -5.224  -2.578  -0.636  0.00  0.00    +0.043 A 
ATOM     15 CL   LIG    1       -5.856  -3.711  -1.766  0.00  0.00    -0.083 Cl
ATOM     16  C   LIG    1       -6.092  -1.778   0.092  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -5.574  -0.868   1.010  0.00  0.00    +0.006 A 
ENDBRANCH   1  12
BRANCH   2  18
ATOM     18  C   LIG    1       -1.629   0.858  -0.690  0.00  0.00    -0.021 A 
ATOM     19  C   LIG    1       -1.991   2.193  -0.442  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -2.373   3.036  -1.488  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1       -2.394   2.555  -2.795  0.00  0.00    +0.041 A 
ATOM     22 CL   LIG    1       -2.862   3.596  -4.082  0.00  0.00    -0.084 Cl
ATOM     23  C   LIG    1       -2.034   1.238  -3.064  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1       -1.651   0.395  -2.018  0.00  0.00    +0.007 A 
ENDBRANCH   2  18
BRANCH   6  25
ATOM     25  C   LIG    1        3.823  -0.773   0.036  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1        4.672  -0.871   1.148  0.00  0.00    +0.126 A 
ATOM     27  C   LIG    1        6.055  -0.753   1.004  0.00  0.00    +0.046 A 
ATOM     28  C   LIG    1        6.604  -0.549  -0.262  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        5.774  -0.469  -1.379  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        4.391  -0.588  -1.231  0.00  0.00    +0.013 A 
BRANCH  26  31
ATOM     31  O   LIG    1        4.136  -1.071   2.393  0.00  0.00    -0.506 OA
ATOM     32  H   LIG    1        4.854  -1.267   3.014  0.00  0.00    +0.292 HD
ENDBRANCH  26  31
ENDBRANCH   6  25
BRANCH   7  33
ATOM     33  C   LIG    1        1.672   1.526   0.448  0.00  0.00    +0.081 C 
ATOM     34  C   LIG    1        2.059   2.174  -0.880  0.00  0.00    +0.030 C 
ATOM     35  C   LIG    1        2.627   1.918   1.575  0.00  0.00    +0.030 C 
ENDBRANCH   7  33
TORSDOF 5