REMARK  Name = BDB040728
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.476  -1.405   0.417  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        1.352  -2.262   1.565  0.00  0.00    +0.129 C 
ATOM      3  C   LIG    1       -0.124  -2.457   1.167  0.00  0.00    +0.111 C 
ATOM      4  C   LIG    1        0.338  -2.003  -0.233  0.00  0.00    +0.129 C 
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        5.075  -0.071  -1.420  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1        3.874  -0.142  -2.129  0.00  0.00    +0.132 A 
ATOM      7  F   LIG    1        3.842   0.233  -3.416  0.00  0.00    -0.205 F 
ATOM      8  C   LIG    1        2.690  -0.581  -1.536  0.00  0.00    +0.062 A 
ATOM      9  C   LIG    1        2.669  -0.971  -0.194  0.00  0.00    +0.035 A 
ATOM     10  C   LIG    1        3.860  -0.881   0.533  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.035  -0.439  -0.076  0.00  0.00    +0.132 A 
ATOM     12  F   LIG    1        6.140  -0.351   0.677  0.00  0.00    -0.205 F 
BRANCH   5  19
ATOM     13  O   LIG    1        9.172   2.061   0.435  0.00  0.00    -0.275 OA
ATOM     14  C   LIG    1        8.344   1.623  -0.359  0.00  0.00    +0.219 C 
ATOM     15  N   LIG    1        8.509   0.395  -0.947  0.00  0.00    -0.256 N 
ATOM     16  H   LIG    1        9.324  -0.123  -0.647  0.00  0.00    +0.157 HD
ATOM     17  C   LIG    1        7.592  -0.317  -1.682  0.00  0.00    +0.227 C 
ATOM     18  O   LIG    1        7.786  -1.504  -1.939  0.00  0.00    -0.275 OA
ATOM     19  C   LIG    1        6.329   0.416  -2.115  0.00  0.00    +0.111 C 
ATOM     20  C   LIG    1        6.512   1.935  -2.031  0.00  0.00    +0.027 C 
ATOM     21  C   LIG    1        7.072   2.365  -0.685  0.00  0.00    +0.097 C 
ENDBRANCH   5  19
ENDBRANCH   1   9
BRANCH   3  22
ATOM     22  N   LIG    1       -1.073  -1.536   1.832  0.00  0.00    -0.275 N 
ATOM     23  H   LIG    1       -0.745  -0.737   2.359  0.00  0.00    +0.152 HD
ATOM     24  C   LIG    1       -2.407  -1.545   1.562  0.00  0.00    +0.401 C 
ATOM     25  O   LIG    1       -2.976  -2.340   0.830  0.00  0.00    -0.226 OA
BRANCH  24  26
ATOM     26  O   LIG    1       -3.008  -0.519   2.212  0.00  0.00    -0.444 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -4.442  -0.460   2.031  0.00  0.00    +0.209 C 
ATOM     28  C   LIG    1       -5.113   0.870   2.438  0.00  0.00    +0.155 C 
ATOM     29  N   LIG    1       -5.926   0.871   1.176  0.00  0.00    -0.174 NA
ATOM     30  C   LIG    1       -4.981  -0.149   0.615  0.00  0.00    +0.155 C 
BRANCH  29  31
ATOM     31  S   LIG    1       -7.614   0.651   1.211  0.00  0.00    +0.035 S 
ATOM     32  O   LIG    1       -8.180   1.786   1.908  0.00  0.00    -0.158 OA
ATOM     33  O   LIG    1       -7.854  -0.703   1.661  0.00  0.00    -0.158 OA
BRANCH  31  34
ATOM     34  C   LIG    1       -8.150   0.707  -0.524  0.00  0.00    +0.148 C 
ATOM     35  C   LIG    1       -8.145   2.083  -1.132  0.00  0.00    +0.029 C 
ATOM     36  C   LIG    1       -9.449   1.423  -0.771  0.00  0.00    +0.029 C 
ENDBRANCH  31  34
ENDBRANCH  29  31
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH   3  22
TORSDOF 7