REMARK  Name = BDB021691
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.610   0.759   0.462  0.00  0.00    -0.278 N 
ATOM      2  C   LIG    1       -1.802  -0.023   0.235  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -2.968   0.183   1.044  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1       -2.829   0.414   2.054  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -1.824  -0.890  -0.681  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1   9
ATOM      6  N   LIG    1        3.245  -0.663  -0.335  0.00  0.00    -0.300 NA
ATOM      7  C   LIG    1        2.947  -0.590   1.121  0.00  0.00    +0.086 C 
ATOM      8  C   LIG    1        1.594   0.099   1.422  0.00  0.00    +0.038 C 
ATOM      9  C   LIG    1        0.713   0.169   0.163  0.00  0.00    +0.080 C 
ATOM     10  C   LIG    1        1.440   0.921  -0.972  0.00  0.00    +0.038 C 
ATOM     11  C   LIG    1        2.957   0.652  -0.957  0.00  0.00    +0.086 C 
BRANCH   6  12
ATOM     12  C   LIG    1        4.622  -1.138  -0.680  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        4.577  -1.800  -2.074  0.00  0.00    +0.024 C 
BRANCH  12  14
ATOM     14  C   LIG    1        5.219  -2.147   0.351  0.00  0.00    +0.018 C 
BRANCH  14  16
ATOM     15  C   LIG    1        7.256  -3.433   1.124  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1        6.630  -2.637  -0.018  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       -4.311   0.097   0.539  0.00  0.00    +0.036 A 
ATOM     18  C   LIG    1       -4.598   0.322  -0.821  0.00  0.00    +0.046 A 
ATOM     19  C   LIG    1       -5.916   0.260  -1.281  0.00  0.00    +0.108 A 
ATOM     20  C   LIG    1       -6.957  -0.017  -0.393  0.00  0.00    +0.023 A 
ATOM     21  C   LIG    1       -6.683  -0.225   0.961  0.00  0.00    +0.003 A 
ATOM     22  C   LIG    1       -5.367  -0.160   1.428  0.00  0.00    +0.023 A 
BRANCH  19  23
ATOM     23  S   LIG    1       -6.908   1.129  -6.476  0.00  0.00    +0.312 S 
ATOM     24  F   LIG    1       -4.175  -3.198   0.033  0.00  0.00    -0.093 F 
ATOM     25  F   LIG    1       -3.341  -3.081   1.458  0.00  0.00    -0.093 F 
ATOM     26  F   LIG    1       -4.213  -3.191  -0.022  0.00  0.00    -0.093 F 
ATOM     27  F   LIG    1       -4.131  -3.205   0.106  0.00  0.00    -0.093 F 
ATOM     28  F   LIG    1       -0.545  -2.833   1.758  0.00  0.00    -0.093 F 
ENDBRANCH  19  23
ENDBRANCH   3  17
BRANCH   1  29
ATOM     29  C   LIG    1       -0.730   2.105   1.055  0.00  0.00    +0.144 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -1.774   2.932   0.340  0.00  0.00    -0.030 A 
ATOM     31  C   LIG    1       -2.889   3.425   1.039  0.00  0.00    +0.005 A 
ATOM     32  C   LIG    1       -3.879   4.150   0.368  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -3.761   4.393  -1.002  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -2.651   3.915  -1.704  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1       -1.660   3.188  -1.037  0.00  0.00    +0.005 A 
ENDBRANCH  29  30
ENDBRANCH   1  29
TORSDOF 8