REMARK  Name = BDB049855
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.445  -0.260   0.304  0.00  0.00    +0.001 A 
ATOM      2  C   LIG    1        1.120  -1.650   0.391  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -0.125  -1.829  -0.225  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1       -0.729  -3.095  -0.320  0.00  0.00    +0.026 A 
ATOM      5  C   LIG    1       -0.056  -4.193   0.223  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        1.180  -4.040   0.840  0.00  0.00    +0.001 A 
ATOM      7  N   LIG    1       -0.544  -0.583  -0.649  0.00  0.00    -0.342 N 
ATOM      8  C   LIG    1        1.777  -2.779   0.929  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1        0.398   0.367  -0.330  0.00  0.00    +0.095 A 
ENDROOT
BRANCH   1  14
ATOM     10  O   LIG    1        4.801   4.277  -1.472  0.00  0.00    -0.262 OA
ATOM     11  C   LIG    1        4.445   3.359  -0.754  0.00  0.00    +0.283 C 
ATOM     12  S   LIG    1        3.043   2.356  -1.055  0.00  0.00    -0.026 S 
ATOM     13  C   LIG    1        3.310   1.411   0.363  0.00  0.00    +0.080 C 
ATOM     14  C   LIG    1        2.620   0.362   0.832  0.00  0.00    +0.030 C 
ATOM     15  C   LIG    1        4.529   1.900   1.062  0.00  0.00    +0.258 C 
ATOM     16  O   LIG    1        4.996   1.431   2.088  0.00  0.00    -0.269 OA
ATOM     17  N   LIG    1        5.060   2.957   0.386  0.00  0.00    -0.243 N 
ATOM     18  H   LIG    1        5.893   3.418   0.711  0.00  0.00    +0.159 HD
ENDBRANCH   1  14
BRANCH   7  19
ATOM     19  C   LIG    1       -1.779  -0.289  -1.368  0.00  0.00    +0.157 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.800   0.385  -0.481  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1       -3.159   1.725  -0.705  0.00  0.00    +0.008 A 
ATOM     22  C   LIG    1       -4.103   2.350   0.111  0.00  0.00    +0.038 A 
ATOM     23  C   LIG    1       -4.690   1.639   1.150  0.00  0.00    +0.123 A 
ATOM     24  F   LIG    1       -5.596   2.241   1.932  0.00  0.00    -0.205 F 
ATOM     25  C   LIG    1       -4.351   0.314   1.390  0.00  0.00    +0.038 A 
ATOM     26  C   LIG    1       -3.407  -0.314   0.576  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   7  19
TORSDOF 3