REMARK  Name = BDB049880
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.520  -0.934  -0.548  0.00  0.00    +0.220 C 
ATOM      2  N   LIG    1       -3.610   0.072  -0.169  0.00  0.00    -0.271 N 
ATOM      3  C   LIG    1       -2.178  -0.155  -0.173  0.00  0.00    +0.040 A 
ATOM      4  C   LIG    1       -1.309   0.725   0.509  0.00  0.00    -0.024 A 
ATOM      5  C   LIG    1        0.078   0.481   0.543  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        0.622  -0.606  -0.130  0.00  0.00    +0.048 A 
ATOM      7  C   LIG    1       -0.207  -1.439  -0.868  0.00  0.00    +0.026 A 
ATOM      8  C   LIG    1       -1.825   1.935   1.235  0.00  0.00    +0.038 C 
ATOM      9  C   LIG    1       -3.087   2.424   0.559  0.00  0.00    +0.024 C 
ATOM     10  C   LIG    1       -1.589  -1.214  -0.885  0.00  0.00    +0.025 A 
ATOM     11  C   LIG    1       -4.089   1.285   0.511  0.00  0.00    +0.114 C 
ATOM     12  O   LIG    1       -4.223  -2.112  -0.765  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1       -6.749  -0.719   0.621  0.00  0.00    +0.013 C 
ATOM     14  C   LIG    1       -5.991  -0.561  -0.684  0.00  0.00    +0.093 C 
ENDBRANCH   1  14
BRANCH   6  15
ATOM     15  N   LIG    1        2.040  -0.813  -0.130  0.00  0.00    -0.216 N 
ATOM     16  H   LIG    1        2.266  -1.789  -0.330  0.00  0.00    +0.174 HD
BRANCH  15  17
ATOM     17  S   LIG    1        2.880   0.151  -1.261  0.00  0.00    +0.073 S 
ATOM     18  O   LIG    1        2.697  -0.483  -2.550  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        2.583   1.551  -1.054  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.573  -0.131  -0.748  0.00  0.00    +0.112 A 
ATOM     21  C   LIG    1        5.083   0.397   0.457  0.00  0.00    -0.021 A 
ATOM     22  C   LIG    1        4.276   1.249   1.397  0.00  0.00    +0.046 C 
ATOM     23  C   LIG    1        6.428   0.141   0.775  0.00  0.00    +0.043 A 
ATOM     24  C   LIG    1        7.227  -0.620  -0.074  0.00  0.00    +0.124 A 
ATOM     25  F   LIG    1        8.504  -0.852   0.256  0.00  0.00    -0.205 F 
ATOM     26  C   LIG    1        6.722  -1.139  -1.257  0.00  0.00    +0.040 A 
ATOM     27  C   LIG    1        5.393  -0.893  -1.600  0.00  0.00    +0.032 A 
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   6  15
TORSDOF 4