REMARK  Name = BDB059922
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.695   2.042  -1.258  0.00  0.00    +0.202 A 
ATOM      2  C   LIG    1       -1.323   0.919  -0.530  0.00  0.00    +0.099 A 
ATOM      3  N   LIG    1        0.029   1.103  -0.285  0.00  0.00    -0.269 N 
ATOM      4  C   LIG    1        0.825   0.193   0.440  0.00  0.00    +0.202 A 
ATOM      5  N   LIG    1        0.276  -0.899   0.893  0.00  0.00    -0.224 NA
ATOM      6  C   LIG    1       -1.063  -1.099   0.662  0.00  0.00    +0.120 A 
ATOM      7  C   LIG    1        0.401   2.279  -0.883  0.00  0.00    +0.209 A 
ATOM      8  C   LIG    1       -1.912  -0.283  -0.007  0.00  0.00    +0.001 A 
ATOM      9  N   LIG    1       -0.610   2.882  -1.463  0.00  0.00    -0.217 NA
ENDROOT
BRANCH   8  10
ATOM     10  C   LIG    1       -3.388  -0.681  -0.147  0.00  0.00    +0.026 C 
ATOM     11  C   LIG    1       -3.628  -2.131  -0.641  0.00  0.00    +0.031 C 
ATOM     12  C   LIG    1       -4.121  -3.087   0.434  0.00  0.00    +0.166 C 
ATOM     13  S   LIG    1       -5.700  -2.579   1.094  0.00  0.00    -0.031 S 
ATOM     14  O   LIG    1       -6.727  -2.983   0.154  0.00  0.00    -0.174 OA
ATOM     15  O   LIG    1       -5.746  -3.009   2.478  0.00  0.00    -0.174 OA
ATOM     16  C   LIG    1       -5.606  -0.796   1.072  0.00  0.00    +0.166 C 
ATOM     17  C   LIG    1       -4.163  -0.325   1.139  0.00  0.00    +0.031 C 
ENDBRANCH   8  10
BRANCH   1  19
ATOM     18  C   LIG    1       -3.052   4.051  -2.619  0.00  0.00    +0.202 C 
ATOM     19  S   LIG    1       -3.259   2.447  -1.896  0.00  0.00    +0.013 S 
ATOM     20  O   LIG    1       -3.490   1.472  -2.943  0.00  0.00    -0.168 OA
ATOM     21  O   LIG    1       -4.116   2.551  -0.732  0.00  0.00    -0.168 OA
ENDBRANCH   1  19
BRANCH   4  22
ATOM     22  N   LIG    1        2.160   0.478   0.643  0.00  0.00    -0.310 N 
ATOM     23  H   LIG    1        2.422   1.457   0.666  0.00  0.00    +0.149 HD
BRANCH  22  24
ATOM     24  C   LIG    1        2.958  -0.325   1.555  0.00  0.00    +0.143 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.407   0.028   1.383  0.00  0.00    +0.012 A 
ATOM     26  C   LIG    1        5.170  -0.458   0.326  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1        4.812  -1.415  -0.749  0.00  0.00    +0.080 C 
ATOM     28  C   LIG    1        6.022  -1.226  -1.663  0.00  0.00    +0.234 C 
ATOM     29  O   LIG    1        7.122  -0.693  -0.889  0.00  0.00    -0.491 OA
ATOM     30  C   LIG    1        6.509  -0.115   0.192  0.00  0.00    +0.124 A 
ATOM     31  C   LIG    1        7.149   0.719   1.086  0.00  0.00    +0.049 A 
ATOM     32  C   LIG    1        6.399   1.236   2.143  0.00  0.00    +0.042 A 
ATOM     33  C   LIG    1        5.047   0.894   2.279  0.00  0.00    +0.129 A 
ATOM     34  F   LIG    1        4.354   1.420   3.299  0.00  0.00    -0.205 F 
ENDBRANCH  24  25
ENDBRANCH  22  24
ENDBRANCH   4  22
TORSDOF 5