REMARK  Name = BDB023144
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.543   1.970   0.331  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.227   2.163   1.274  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.295   1.232  -0.519  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.242   1.285  -1.738  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.230   0.394   0.210  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.218  -0.235  -0.507  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.966  -0.963   0.363  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.474  -0.822   1.650  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.126  -1.516   2.674  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.239  -2.312   2.380  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.725  -2.428   1.069  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        2.694  -1.428   3.940  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.070  -1.746   0.028  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.356   0.048   1.547  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.842  -3.246   0.791  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.739  -3.140  -0.326  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.684  -4.060   0.454  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.900  -3.611   1.692  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -1.660   3.098  -0.158  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -1.614   3.344  -1.579  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -1.434   4.173   0.787  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.304   3.096   0.790  0.00  0.00    -0.017 A 
ATOM     23  C   LIG    1       -3.248   2.356   0.199  0.00  0.00    +0.153 A 
ATOM     24  C   LIG    1       -3.450   1.000  -0.111  0.00  0.00    +0.147 A 
ATOM     25  C   LIG    1       -4.638   0.352   0.246  0.00  0.00    +0.048 A 
ATOM     26  C   LIG    1       -5.665   1.062   0.851  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -5.503   2.421   1.106  0.00  0.00    +0.006 A 
BRANCH  22  29
ATOM     28  C   LIG    1       -4.375   5.433  -0.183  0.00  0.00    +0.009 C 
ATOM     29  C   LIG    1       -4.283   4.584   1.077  0.00  0.00    +0.034 C 
ENDBRANCH  22  29
BRANCH  24  30
ATOM     30  O   LIG    1       -2.489   0.229  -0.708  0.00  0.00    -0.490 OA
BRANCH  30  31
ATOM     31  C   LIG    1       -2.774   0.030  -2.104  0.00  0.00    +0.232 C 
BRANCH  31  32
ATOM     32  C   LIG    1       -1.996  -1.163  -2.569  0.00  0.00    +0.027 C 
ATOM     33  C   LIG    1       -2.473  -2.559  -2.257  0.00  0.00    +0.007 C 
ATOM     34  C   LIG    1       -2.525  -2.046  -3.670  0.00  0.00    +0.007 C 
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  24  30
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 8