REMARK  Name = BDB052271
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.888  -0.490   0.187  0.00  0.00    +0.055 A 
ATOM      2  C   LIG    1        0.936  -1.499   1.182  0.00  0.00    +0.053 A 
ATOM      3  C   LIG    1       -0.248  -2.136   1.590  0.00  0.00    +0.052 A 
ATOM      4  C   LIG    1       -1.443  -1.735   0.982  0.00  0.00    +0.068 A 
ATOM      5  C   LIG    1       -1.511  -0.752   0.003  0.00  0.00    +0.029 A 
ATOM      6  C   LIG    1       -2.897  -0.665  -0.337  0.00  0.00    +0.093 A 
ATOM      7  N   LIG    1       -3.629  -1.530   0.382  0.00  0.00    -0.173 NA
ATOM      8  N   LIG    1       -2.733  -2.152   1.159  0.00  0.00    -0.276 N 
ATOM      9  H   LIG    1       -3.069  -2.861   1.800  0.00  0.00    +0.189 HD
ATOM     10  C   LIG    1       -0.322  -0.114  -0.406  0.00  0.00    +0.037 A 
ENDROOT
BRANCH   2  11
ATOM     11  N   LIG    1        2.202  -1.839   1.722  0.00  0.00    -0.328 N 
ATOM     12  C   LIG    1        2.300  -1.776   3.193  0.00  0.00    +0.105 C 
ATOM     13  C   LIG    1        2.749  -3.170   3.624  0.00  0.00    +0.020 C 
ATOM     14  C   LIG    1        3.534  -3.660   2.421  0.00  0.00    +0.020 C 
ATOM     15  C   LIG    1        2.688  -3.153   1.258  0.00  0.00    +0.105 C 
ENDBRANCH   2  11
BRANCH   1  18
ATOM     16  O   LIG    1        1.590   1.768  -1.651  0.00  0.00    -0.275 OA
ATOM     17  C   LIG    1        2.409   1.139  -0.984  0.00  0.00    +0.222 C 
ATOM     18  N   LIG    1        2.132   0.089  -0.136  0.00  0.00    -0.284 N 
ATOM     19  H   LIG    1        2.888  -0.300   0.427  0.00  0.00    +0.155 HD
BRANCH  17  20
ATOM     20  C   LIG    1        3.894   1.456  -1.073  0.00  0.00    +0.138 C 
BRANCH  20  21
ATOM     21  C   LIG    1        4.412   1.940   0.249  0.00  0.00    -0.001 A 
ATOM     22  S   LIG    1        5.375   0.915   1.228  0.00  0.00    -0.101 S 
ATOM     23  C   LIG    1        5.527   2.111   2.440  0.00  0.00    +0.045 A 
ATOM     24  C   LIG    1        4.862   3.270   2.108  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1        4.219   3.172   0.841  0.00  0.00    +0.011 A 
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH   1  18
BRANCH   6  26
ATOM     26  C   LIG    1       -3.442   0.230  -1.319  0.00  0.00    +0.031 C 
ATOM     27  C   LIG    1       -4.749   0.335  -1.618  0.00  0.00    +0.010 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -5.301   1.244  -2.632  0.00  0.00    -0.025 A 
ATOM     29  C   LIG    1       -4.793   2.533  -2.842  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1       -5.366   3.376  -3.798  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -6.459   2.943  -4.546  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -6.984   1.670  -4.335  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -6.410   0.828  -3.379  0.00  0.00    +0.008 A 
ENDBRANCH  27  28
ENDBRANCH   6  26
TORSDOF 6