REMARK  Name = BDB022886
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.066   1.702  -2.896  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1        0.233   2.046  -1.655  0.00  0.00    +0.078 C 
ATOM      3  N   LIG    1       -0.465   0.862  -1.118  0.00  0.00    -0.292 N 
ATOM      4  C   LIG    1       -1.728   0.591  -1.626  0.00  0.00    +0.220 C 
ATOM      5  O   LIG    1       -2.198   1.275  -2.544  0.00  0.00    -0.275 OA
ATOM      6  C   LIG    1        0.390  -0.141  -0.477  0.00  0.00    +0.163 C 
ATOM      7  C   LIG    1        1.557   0.417   0.305  0.00  0.00    +0.067 A 
ATOM      8  C   LIG    1        1.886   1.756   0.231  0.00  0.00    -0.005 A 
ATOM      9  C   LIG    1        2.970   2.139   0.986  0.00  0.00    +0.120 A 
ATOM     10  N   LIG    1        3.698   1.288   1.729  0.00  0.00    -0.223 NA
ATOM     11  C   LIG    1        3.318   0.004   1.731  0.00  0.00    +0.216 A 
ATOM     12  N   LIG    1        2.269  -0.464   1.042  0.00  0.00    -0.218 NA
ATOM     13  C   LIG    1        1.069   2.728  -0.558  0.00  0.00    +0.060 C 
ENDROOT
BRANCH   4  14
ATOM     14  C   LIG    1       -2.600  -0.537  -1.065  0.00  0.00    +0.085 C 
ATOM     15  C   LIG    1       -2.925  -0.411   0.440  0.00  0.00    +0.045 C 
ATOM     16  C   LIG    1       -3.846  -1.590   0.826  0.00  0.00    +0.093 C 
ATOM     17  N   LIG    1       -3.266  -2.920   0.568  0.00  0.00    -0.305 NA
ATOM     18  C   LIG    1       -4.285  -3.866   0.120  0.00  0.00    +0.104 C 
ATOM     19  C   LIG    1       -2.083  -2.922  -0.292  0.00  0.00    +0.085 C 
ATOM     20  C   LIG    1       -2.142  -1.947  -1.468  0.00  0.00    +0.029 C 
BRANCH  15  21
ATOM     21  C   LIG    1       -3.541   0.927   0.828  0.00  0.00    -0.042 A 
ATOM     22  C   LIG    1       -4.706   1.417   0.218  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1       -5.242   2.650   0.595  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -4.626   3.408   1.587  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -3.471   2.934   2.204  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -2.932   1.703   1.828  0.00  0.00    +0.004 A 
ENDBRANCH  15  21
ENDBRANCH   4  14
BRANCH  11  27
ATOM     27  N   LIG    1        4.003  -0.937   2.482  0.00  0.00    -0.309 N 
ATOM     28  H   LIG    1        3.703  -1.838   2.127  0.00  0.00    +0.149 HD
BRANCH  27  29
ATOM     29  C   LIG    1        5.444  -0.767   2.508  0.00  0.00    +0.140 C 
BRANCH  29  30
ATOM     30  C   LIG    1        6.180  -1.163   1.254  0.00  0.00    -0.023 A 
ATOM     31  C   LIG    1        6.593  -2.449   0.951  0.00  0.00    +0.050 A 
ATOM     32  S   LIG    1        7.393  -2.551  -0.556  0.00  0.00    -0.105 S 
ATOM     33  C   LIG    1        7.199  -0.877  -0.835  0.00  0.00    +0.045 A 
ATOM     34  C   LIG    1        6.538  -0.256   0.201  0.00  0.00    +0.013 A 
ENDBRANCH  29  30
ENDBRANCH  27  29
ENDBRANCH  11  27
TORSDOF 5