REMARK  Name = BDB020861
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.264  -0.395  -0.277  0.00  0.00    +0.041 A 
ATOM      2  C   LIG    1       -0.062  -0.697  -1.633  0.00  0.00    +0.172 A 
ATOM      3  N   LIG    1       -1.298  -1.246  -1.882  0.00  0.00    -0.253 N 
ATOM      4  C   LIG    1       -1.342  -1.444  -3.232  0.00  0.00    +0.232 A 
ATOM      5  N   LIG    1       -0.220  -1.038  -3.782  0.00  0.00    -0.137 NA
ATOM      6  C   LIG    1       -2.244  -1.509  -0.882  0.00  0.00    +0.203 A 
ATOM      7  N   LIG    1       -1.940  -1.231   0.358  0.00  0.00    -0.223 NA
ATOM      8  N   LIG    1        0.590  -0.569  -2.772  0.00  0.00    -0.129 NA
ATOM      9  C   LIG    1       -0.701  -0.684   0.624  0.00  0.00    +0.126 A 
ENDROOT
BRANCH   1  13
ATOM     10  N   LIG    1        4.228   0.943   0.689  0.00  0.00    -0.177 NA
ATOM     11  C   LIG    1        3.410   0.450   1.826  0.00  0.00    +0.114 C 
ATOM     12  C   LIG    1        2.287  -0.448   1.299  0.00  0.00    +0.052 C 
ATOM     13  C   LIG    1        1.547   0.182   0.140  0.00  0.00    -0.037 C 
ATOM     14  C   LIG    1        2.103   1.219  -0.517  0.00  0.00    -0.006 C 
ATOM     15  C   LIG    1        3.447   1.822  -0.216  0.00  0.00    +0.136 C 
BRANCH  10  16
ATOM     16  S   LIG    1        5.745   1.593   1.103  0.00  0.00    +0.034 S 
ATOM     17  O   LIG    1        5.561   2.353   2.322  0.00  0.00    -0.158 OA
ATOM     18  O   LIG    1        6.302   2.213  -0.080  0.00  0.00    -0.158 OA
BRANCH  16  20
ATOM     19  C   LIG    1        6.719  -0.865   0.309  0.00  0.00    +0.033 C 
ATOM     20  C   LIG    1        6.717   0.114   1.477  0.00  0.00    +0.142 C 
ATOM     21  C   LIG    1        8.143   0.518   1.845  0.00  0.00    +0.033 C 
ENDBRANCH  16  20
ENDBRANCH  10  16
ENDBRANCH   1  13
BRANCH   6  22
ATOM     22  N   LIG    1       -3.458  -2.055  -1.234  0.00  0.00    -0.310 N 
ATOM     23  H   LIG    1       -3.726  -2.107  -2.210  0.00  0.00    +0.149 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -4.582  -2.158  -0.324  0.00  0.00    +0.143 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -5.596  -1.099  -0.643  0.00  0.00    +0.012 A 
ATOM     26  C   LIG    1       -5.567   0.171  -0.076  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1       -4.597   0.783   0.863  0.00  0.00    +0.080 C 
ATOM     28  C   LIG    1       -5.387   2.030   1.258  0.00  0.00    +0.234 C 
ATOM     29  O   LIG    1       -6.339   2.333   0.212  0.00  0.00    -0.491 OA
ATOM     30  C   LIG    1       -6.511   1.131  -0.425  0.00  0.00    +0.124 A 
ATOM     31  C   LIG    1       -7.508   0.887  -1.348  0.00  0.00    +0.049 A 
ATOM     32  C   LIG    1       -7.556  -0.378  -1.931  0.00  0.00    +0.042 A 
ATOM     33  C   LIG    1       -6.609  -1.349  -1.580  0.00  0.00    +0.129 A 
ATOM     34  F   LIG    1       -6.670  -2.547  -2.180  0.00  0.00    -0.205 F 
ENDBRANCH  24  25
ENDBRANCH  22  24
ENDBRANCH   6  22
TORSDOF 6