REMARK  Name = BDB023247
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.734  -0.216   2.110  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.459  -1.165   2.329  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.902   0.620   1.355  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.310   1.637   0.814  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.464   0.141   1.270  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.325   0.815   0.439  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.537   0.203   0.508  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.480  -0.870   1.382  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.651  -1.612   1.576  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.820  -1.261   0.893  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.848  -0.176   0.004  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        3.663  -2.659   2.412  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.682   0.586  -0.190  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.148  -0.905   1.872  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.043   0.170  -0.665  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.170   0.900  -1.895  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.619   0.405  -1.940  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.144  -0.694  -0.984  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -3.380  -0.011   2.222  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -3.597   1.252   2.889  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.891  -1.237   2.804  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.828   1.023   0.039  0.00  0.00    -0.017 A 
ATOM     23  C   LIG    1       -3.951   0.033   0.533  0.00  0.00    +0.153 A 
ATOM     24  C   LIG    1       -3.506  -0.995  -0.322  0.00  0.00    +0.147 A 
ATOM     25  C   LIG    1       -3.853  -0.998  -1.676  0.00  0.00    +0.047 A 
ATOM     26  C   LIG    1       -4.686  -0.007  -2.178  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -5.173   0.985  -1.329  0.00  0.00    +0.006 A 
BRANCH  22  29
ATOM     28  C   LIG    1       -4.605   3.411   0.819  0.00  0.00    +0.009 C 
ATOM     29  C   LIG    1       -5.438   2.138   0.857  0.00  0.00    +0.034 C 
ENDBRANCH  22  29
BRANCH  24  30
ATOM     30  O   LIG    1       -2.667  -1.980   0.140  0.00  0.00    -0.493 OA
ATOM     31  C   LIG    1       -3.324  -3.253   0.142  0.00  0.00    +0.277 C 
ENDBRANCH  24  30
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 6