REMARK  Name = BDB015589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.335  -0.062   1.019  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        0.406   0.422  -0.222  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -0.428  -0.142  -1.108  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.253  -1.166  -0.856  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.261  -1.645   0.404  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1       -0.464  -1.113   1.396  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.181  -2.776   0.682  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -3.383  -2.790   0.076  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -4.309  -3.800   0.287  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -5.586  -3.716  -0.405  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -4.066  -4.874   1.139  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -4.869  -5.775   1.367  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -2.717  -4.892   1.795  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -2.416  -6.061   2.677  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -1.854  -3.891   1.557  0.00  0.00    +0.020 A 
ENDBRANCH   5   7
BRANCH   1  16
ATOM     16  N   LIG    1        1.250   0.496   1.941  0.00  0.00    -0.204 N 
ATOM     17  H   LIG    1        1.332   0.050   2.852  0.00  0.00    +0.175 HD
BRANCH  16  18
ATOM     18  S   LIG    1        1.249   2.161   2.113  0.00  0.00    +0.044 S 
ATOM     19  O   LIG    1        1.924   2.400   3.374  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1       -0.092   2.662   1.904  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        2.324   2.743   0.800  0.00  0.00    +0.188 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.702   2.093   0.822  0.00  0.00    +0.024 C 
BRANCH  22  24
ATOM     23  C   LIG    1        4.887   3.985  -0.419  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        4.576   2.497  -0.367  0.00  0.00    -0.002 C 
ENDBRANCH  22  24
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   3  25
ATOM     25  O   LIG    1       -0.426   0.298  -2.425  0.00  0.00    -0.419 OA
BRANCH  25  26
ATOM     26  C   LIG    1        0.050   1.572  -2.615  0.00  0.00    +0.185 A 
ATOM     27  C   LIG    1        1.298   1.786  -3.201  0.00  0.00    +0.086 A 
ATOM     28 CL   LIG    1        2.309   0.469  -3.668  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1        1.758   3.091  -3.407  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1        0.968   4.182  -3.034  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -0.287   3.968  -2.465  0.00  0.00    +0.042 A 
ATOM     32  C   LIG    1       -0.741   2.667  -2.266  0.00  0.00    +0.167 A 
ATOM     33  F   LIG    1       -1.957   2.478  -1.736  0.00  0.00    -0.202 F 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8