REMARK  Name = BDB022123
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.664  -0.548  -1.991  0.00  0.00    +0.078 A 
ATOM      2  C   LIG    1        0.564  -0.205  -1.450  0.00  0.00    +0.063 A 
ATOM      3  N   LIG    1        1.056   0.863  -2.192  0.00  0.00    -0.201 N 
ATOM      4  N   LIG    1        0.244   1.122  -3.264  0.00  0.00    -0.171 NA
ATOM      5  C   LIG    1       -0.761   0.258  -3.140  0.00  0.00    +0.148 A 
ENDROOT
BRANCH   1  12
ATOM      6  C   LIG    1       -6.006   0.699   1.949  0.00  0.00    +0.109 C 
ATOM      7  C   LIG    1       -5.770  -0.673   1.369  0.00  0.00    +0.213 C 
ATOM      8  N   LIG    1       -4.495  -0.946   0.885  0.00  0.00    -0.299 N 
ATOM      9  C   LIG    1       -4.314  -2.213   0.154  0.00  0.00    +0.126 C 
ATOM     10  C   LIG    1       -2.859  -2.700   0.193  0.00  0.00    +0.127 C 
ATOM     11  N   LIG    1       -1.942  -1.636  -0.219  0.00  0.00    -0.294 N 
ATOM     12  C   LIG    1       -1.612  -1.565  -1.577  0.00  0.00    +0.250 C 
ATOM     13  O   LIG    1       -2.109  -2.322  -2.407  0.00  0.00    -0.270 OA
ATOM     14  C   LIG    1       -2.055  -0.438   0.618  0.00  0.00    +0.127 C 
ATOM     15  C   LIG    1       -3.499   0.101   0.603  0.00  0.00    +0.126 C 
ATOM     16  O   LIG    1       -6.678  -1.503   1.355  0.00  0.00    -0.276 OA
ENDBRANCH   1  12
BRANCH   3  17
ATOM     17  C   LIG    1        2.231   1.660  -1.935  0.00  0.00    +0.252 A 
ATOM     18  N   LIG    1        2.925   1.439  -0.797  0.00  0.00    -0.210 NA
ATOM     19  C   LIG    1        4.024   2.196  -0.580  0.00  0.00    +0.083 A 
ATOM     20  C   LIG    1        4.431   3.178  -1.460  0.00  0.00    +0.049 A 
ATOM     21  C   LIG    1        3.655   3.344  -2.579  0.00  0.00    +0.117 A 
ATOM     22  N   LIG    1        2.561   2.610  -2.837  0.00  0.00    -0.219 NA
BRANCH  19  23
ATOM     23  C   LIG    1        4.723   1.881   0.679  0.00  0.00    +0.038 A 
ATOM     24  S   LIG    1        6.348   2.375   0.962  0.00  0.00    -0.095 S 
ATOM     25  C   LIG    1        6.386   1.654   2.509  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1        5.196   1.041   2.821  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        4.244   1.170   1.769  0.00  0.00    +0.017 A 
ENDBRANCH  19  23
ENDBRANCH   3  17
BRANCH   2  28
ATOM     28  C   LIG    1        1.262  -0.910  -0.246  0.00  0.00    +0.039 C 
ATOM     29  C   LIG    1        2.548  -1.657  -0.496  0.00  0.00    +0.010 C 
ATOM     30  C   LIG    1        1.299  -2.417  -0.176  0.00  0.00    +0.010 C 
ENDBRANCH   2  28
TORSDOF 4