REMARK  Name = BDB029870
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.440  -0.860  -0.234  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1       -1.360  -1.889  -0.085  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1       -1.081  -2.711   0.454  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1       -0.764   0.292  -0.522  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        3.226  -4.099   1.012  0.00  0.00    +0.047 C 
ATOM      6  C   LIG    1        2.785  -2.741   0.556  0.00  0.00    -0.014 A 
ATOM      7  C   LIG    1        1.428  -2.461   0.375  0.00  0.00    +0.138 A 
ATOM      8  F   LIG    1        0.538  -3.443   0.596  0.00  0.00    -0.204 F 
ATOM      9  C   LIG    1        0.996  -1.194  -0.022  0.00  0.00    +0.074 A 
ATOM     10  C   LIG    1        1.950  -0.182  -0.229  0.00  0.00    +0.026 A 
ATOM     11  C   LIG    1        3.317  -0.429  -0.041  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1        3.719  -1.715   0.355  0.00  0.00    +0.016 A 
BRANCH  11  13
ATOM     13  C   LIG    1        4.325   0.601  -0.243  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        5.678   0.362  -0.117  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        6.266   1.510  -0.366  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        5.353   2.482  -0.647  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1        5.656   3.855  -0.960  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        4.108   1.923  -0.574  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  N   LIG    1       -2.802  -1.488   0.061  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -3.504  -2.000  -0.480  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -3.334  -1.049   1.609  0.00  0.00    +0.049 S 
ATOM     22  O   LIG    1       -2.212  -1.204   2.515  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -4.560  -1.786   1.840  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.695   0.703   1.425  0.00  0.00    +0.221 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.667   0.933   0.296  0.00  0.00    -0.025 A 
ATOM     26  C   LIG    1       -6.046   0.767   0.490  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1       -6.939   0.976  -0.562  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -6.465   1.354  -1.816  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -5.098   1.524  -2.021  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -4.202   1.315  -0.971  0.00  0.00    +0.005 A 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 6