REMARK  Name = BDB029949
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.852  -0.897   3.841  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1        0.391  -0.482   4.282  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        0.967  -1.233   4.671  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1       -1.310  -2.004   4.095  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -2.474   0.547   0.775  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -1.858  -0.351   1.655  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1       -1.600   0.026   2.977  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1       -1.999   1.270   3.449  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1       -1.749   1.623   4.720  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1       -2.649   2.151   2.590  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1       -3.149   3.703   3.147  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1       -2.881   1.800   1.256  0.00  0.00    +0.033 A 
BRANCH   5  16
ATOM     13  C   LIG    1       -3.941   0.225  -3.950  0.00  0.00    +0.150 C 
ATOM     14  N   LIG    1       -3.262   0.036  -2.694  0.00  0.00    -0.339 N 
ATOM     15  C   LIG    1       -3.522   0.693  -1.524  0.00  0.00    +0.115 A 
ATOM     16  C   LIG    1       -2.620   0.174  -0.619  0.00  0.00    +0.089 A 
ATOM     17  N   LIG    1       -1.823  -0.775  -1.222  0.00  0.00    -0.236 NA
ATOM     18  C   LIG    1       -2.238  -0.837  -2.468  0.00  0.00    +0.199 A 
ENDBRANCH   5  16
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1        1.156   0.545   3.458  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        1.422   1.401   3.962  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        2.480  -0.056   2.565  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        3.433   1.027   2.490  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        2.822  -1.345   3.127  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        1.716  -0.286   0.967  0.00  0.00    +0.193 C 
BRANCH  24  25
ATOM     25  C   LIG    1        2.747  -0.746  -0.042  0.00  0.00    +0.046 C 
ATOM     26  C   LIG    1        2.212  -0.895  -1.478  0.00  0.00    +0.116 C 
ATOM     27  N   LIG    1        3.446  -0.251  -1.905  0.00  0.00    -0.285 N 
ATOM     28  C   LIG    1        3.738   0.330  -3.103  0.00  0.00    +0.300 C 
ATOM     29  O   LIG    1        4.517   1.261  -3.259  0.00  0.00    -0.253 OA
ATOM     30  N   LIG    1        3.084  -0.213  -4.164  0.00  0.00    -0.313 N 
ATOM     31  H   LIG    1        3.429   0.134  -5.050  0.00  0.00    +0.146 HD
ATOM     32  H   LIG    1        2.955  -1.213  -4.125  0.00  0.00    +0.146 HD
ATOM     33  C   LIG    1        3.720   0.316  -0.590  0.00  0.00    +0.116 C 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 6