REMARK  Name = BDB012233
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.426   0.235  -3.199  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -0.780   0.632  -2.229  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1       -1.381   0.908  -1.010  0.00  0.00    -0.298 N 
ATOM      4  C   LIG    1       -2.837   0.776  -0.895  0.00  0.00    +0.126 C 
ATOM      5  C   LIG    1       -3.435   1.706   0.171  0.00  0.00    +0.125 C 
ATOM      6  N   LIG    1       -2.821   1.475   1.490  0.00  0.00    -0.310 N 
ATOM      7  C   LIG    1       -1.407   1.080   1.500  0.00  0.00    +0.125 C 
ATOM      8  C   LIG    1       -0.687   1.415   0.179  0.00  0.00    +0.126 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1       -3.416   2.029   2.586  0.00  0.00    +0.151 A 
ATOM     10  C   LIG    1       -3.129   1.710   3.957  0.00  0.00    +0.041 A 
ATOM     11  C   LIG    1       -3.972   2.530   4.701  0.00  0.00    +0.068 A 
ATOM     12  C   LIG    1       -4.006   2.544   6.099  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1       -3.144   1.671   6.767  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1       -2.298   0.819   6.060  0.00  0.00    +0.001 A 
ATOM     15  N   LIG    1       -4.690   3.231   3.775  0.00  0.00    -0.275 N 
ATOM     16  H   LIG    1       -5.412   3.920   3.949  0.00  0.00    +0.189 HD
ATOM     17  C   LIG    1       -2.285   0.822   4.659  0.00  0.00    +0.013 A 
ATOM     18  N   LIG    1       -4.390   2.942   2.503  0.00  0.00    -0.158 NA
ENDBRANCH   6   9
BRANCH   2  19
ATOM     19  C   LIG    1        0.723   0.842  -2.312  0.00  0.00    +0.107 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.226   0.618  -3.735  0.00  0.00    +0.086 C 
BRANCH  20  21
ATOM     21  S   LIG    1        3.023   0.886  -3.859  0.00  0.00    -0.087 S 
BRANCH  21  22
ATOM     22  C   LIG    1        3.632  -0.661  -3.359  0.00  0.00    +0.170 A 
ATOM     23  N   LIG    1        4.950  -0.813  -3.658  0.00  0.00    -0.301 N 
ATOM     24  H   LIG    1        5.442  -0.061  -4.114  0.00  0.00    +0.171 HD
ATOM     25  C   LIG    1        5.658  -1.945  -3.350  0.00  0.00    +0.260 A 
ATOM     26  O   LIG    1        6.851  -2.061  -3.602  0.00  0.00    -0.267 OA
ATOM     27  C   LIG    1        4.887  -3.013  -2.689  0.00  0.00    +0.065 A 
ATOM     28  C   LIG    1        3.535  -2.764  -2.428  0.00  0.00    +0.079 A 
ATOM     29  C   LIG    1        2.781  -3.760  -1.805  0.00  0.00    +0.028 A 
ATOM     30  C   LIG    1        3.367  -4.981  -1.456  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        4.717  -5.215  -1.725  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        5.484  -4.229  -2.342  0.00  0.00    +0.015 A 
ATOM     33  N   LIG    1        2.911  -1.551  -2.768  0.00  0.00    -0.223 NA
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 5