REMARK  Name = BDB021682
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.990   1.761  -1.222  0.00  0.00    -0.278 N 
ATOM      2  C   LIG    1        2.288   1.322  -0.942  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1        2.385   0.042  -0.449  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1        1.542  -0.500  -0.445  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1        3.260   2.049  -1.135  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1   9
ATOM      6  N   LIG    1       -2.354  -0.797  -0.309  0.00  0.00    -0.300 NA
ATOM      7  C   LIG    1       -1.938   0.178   0.725  0.00  0.00    +0.086 C 
ATOM      8  C   LIG    1       -0.548   0.792   0.528  0.00  0.00    +0.038 C 
ATOM      9  C   LIG    1       -0.290   1.060  -0.954  0.00  0.00    +0.080 C 
ATOM     10  C   LIG    1       -0.496  -0.193  -1.817  0.00  0.00    +0.038 C 
ATOM     11  C   LIG    1       -1.213  -1.319  -1.062  0.00  0.00    +0.086 C 
BRANCH   6  12
ATOM     12  C   LIG    1       -3.282  -1.826   0.243  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1       -3.652  -2.909  -0.784  0.00  0.00    +0.024 C 
BRANCH  12  14
ATOM     14  C   LIG    1       -4.571  -1.142   0.786  0.00  0.00    +0.018 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -6.788  -2.381   0.563  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -5.586  -2.086   1.449  0.00  0.00    -0.002 C 
ENDBRANCH  14  16
ENDBRANCH  12  14
ENDBRANCH   6  12
ENDBRANCH   1   9
BRANCH   3  17
ATOM     17  C   LIG    1        3.541  -0.646  -0.022  0.00  0.00    +0.035 A 
ATOM     18  C   LIG    1        3.377  -1.980   0.373  0.00  0.00    +0.024 A 
ATOM     19  C   LIG    1        4.468  -2.737   0.815  0.00  0.00    +0.017 A 
ATOM     20  C   LIG    1        5.744  -2.174   0.861  0.00  0.00    +0.016 A 
ATOM     21  C   LIG    1        5.907  -0.839   0.488  0.00  0.00    +0.017 A 
ATOM     22  C   LIG    1        4.814  -0.082   0.046  0.00  0.00    +0.024 A 
BRANCH  20  23
ATOM     23  S   LIG    1        7.151  -3.098   1.438  0.00  0.00    -0.016 S 
BRANCH  23  24
ATOM     24  C   LIG    1        7.248  -4.338   0.143  0.00  0.00    +0.448 C 
ATOM     25  F   LIG    1        6.173  -5.163   0.152  0.00  0.00    -0.160 F 
ATOM     26  F   LIG    1        8.345  -5.117   0.303  0.00  0.00    -0.160 F 
ATOM     27  F   LIG    1        7.329  -3.783  -1.089  0.00  0.00    -0.160 F 
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH   3  17
BRANCH   1  28
ATOM     28  C   LIG    1        0.865   3.131  -1.738  0.00  0.00    +0.144 C 
BRANCH  28  29
ATOM     29  C   LIG    1        0.412   4.112  -0.679  0.00  0.00    -0.030 A 
ATOM     30  C   LIG    1       -0.881   4.654  -0.708  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1       -1.296   5.548   0.281  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -0.425   5.909   1.307  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        0.863   5.379   1.345  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        1.280   4.486   0.357  0.00  0.00    +0.005 A 
ENDBRANCH  28  29
ENDBRANCH   1  28
TORSDOF 9