REMARK  Name = BDB023115
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.810  -1.129   2.206  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.426  -0.192   2.129  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.264  -2.142   1.415  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.764  -3.249   1.291  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.939  -1.711   0.738  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.386  -0.423   0.911  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.509  -0.280   0.155  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.796  -1.462  -0.509  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.921  -1.481  -1.342  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.710  -0.333  -1.475  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.403   0.848  -0.782  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.249  -2.588  -2.020  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.270   0.884   0.049  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.784  -2.380  -0.129  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.205   2.000  -0.942  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        5.350   3.091  -0.018  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        6.584   3.500  -0.829  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.589   2.050  -1.322  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.330  -1.166   2.855  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.635   0.188   3.270  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.374  -2.249   3.815  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -3.370  -0.799   0.316  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -3.401  -1.560   1.494  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1       -4.282  -2.643   1.639  0.00  0.00    +0.036 A 
ATOM     25  C   LIG    1       -5.149  -2.988   0.600  0.00  0.00    -0.048 A 
ATOM     26  C   LIG    1       -6.114  -4.125   0.760  0.00  0.00    +0.044 C 
ATOM     27  C   LIG    1       -5.138  -2.220  -0.567  0.00  0.00    +0.007 A 
ATOM     28  C   LIG    1       -4.254  -1.143  -0.710  0.00  0.00    +0.048 A 
BRANCH  22  29
ATOM     29  O   LIG    1       -2.458   0.217   0.251  0.00  0.00    -0.487 OA
BRANCH  29  30
ATOM     30  C   LIG    1       -2.453   1.125  -0.857  0.00  0.00    +0.170 C 
ATOM     31  C   LIG    1       -3.534   2.189  -0.674  0.00  0.00    +0.052 C 
BRANCH  30  33
ATOM     32  C   LIG    1       -0.626   2.539   0.294  0.00  0.00    +0.007 C 
ATOM     33  C   LIG    1       -1.047   1.748  -0.939  0.00  0.00    +0.041 C 
ENDBRANCH  30  33
ENDBRANCH  29  30
ENDBRANCH  22  29
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7