REMARK  Name = BDB015592
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.572  -0.394  -0.976  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        0.772   0.639  -0.157  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -0.053   0.707   0.899  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -0.987  -0.199   1.214  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.124  -1.247   0.378  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1       -0.346  -1.391  -0.751  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.164  -2.247   0.728  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -3.320  -1.812   1.264  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -4.349  -2.673   1.609  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -5.564  -2.102   2.169  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -4.266  -4.052   1.427  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -5.165  -4.843   1.700  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -2.971  -4.557   0.863  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -2.842  -6.038   0.704  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -2.003  -3.682   0.547  0.00  0.00    +0.020 A 
ENDBRANCH   5   7
BRANCH   1  16
ATOM     16  N   LIG    1        1.480  -0.504  -2.052  0.00  0.00    -0.204 N 
ATOM     17  H   LIG    1        1.440  -1.348  -2.620  0.00  0.00    +0.175 HD
BRANCH  16  18
ATOM     18  S   LIG    1        1.688   0.839  -3.030  0.00  0.00    +0.044 S 
ATOM     19  O   LIG    1        2.303   0.320  -4.236  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        0.443   1.570  -3.111  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        2.917   1.826  -2.175  0.00  0.00    +0.188 C 
BRANCH  21  23
ATOM     22  C   LIG    1        5.194   1.927  -1.123  0.00  0.00    +0.005 C 
ATOM     23  C   LIG    1        4.153   1.033  -1.777  0.00  0.00    +0.021 C 
ENDBRANCH  21  23
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   3  24
ATOM     24  O   LIG    1        0.082   1.750   1.805  0.00  0.00    -0.419 OA
BRANCH  24  25
ATOM     25  C   LIG    1        0.664   2.887   1.303  0.00  0.00    +0.185 A 
ATOM     26  C   LIG    1        1.960   3.247   1.676  0.00  0.00    +0.086 A 
ATOM     27 CL   LIG    1        2.897   2.259   2.735  0.00  0.00    -0.080 Cl
ATOM     28  C   LIG    1        2.530   4.422   1.176  0.00  0.00    +0.024 A 
ATOM     29  C   LIG    1        1.803   5.242   0.309  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        0.502   4.892  -0.052  0.00  0.00    +0.042 A 
ATOM     31  C   LIG    1       -0.061   3.723   0.453  0.00  0.00    +0.167 A 
ATOM     32  F   LIG    1       -1.319   3.410   0.114  0.00  0.00    -0.202 F 
ENDBRANCH  24  25
ENDBRANCH   3  24
TORSDOF 7