REMARK  Name = BDB023122
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.748  -1.972   0.071  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.968  -0.995   0.276  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.495  -2.310  -0.452  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.286  -3.342  -1.071  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.513  -1.304  -0.178  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.684  -1.353  -0.893  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.467  -0.322  -0.477  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        1.820   0.401   0.512  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        2.489   1.505   1.053  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        3.766   1.841   0.593  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.404   1.086  -0.403  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        1.911   2.250   2.005  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.738  -0.019  -0.964  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.570  -0.239   0.707  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.689   1.450  -0.863  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.697   2.175  -0.141  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.685   1.698  -1.210  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.659   0.596  -1.491  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -3.117  -2.840  -0.287  0.00  0.00    +0.076 S 
ATOM     20  O   LIG    1       -3.347  -2.797  -1.715  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.054  -4.085   0.449  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.363  -0.473   0.599  0.00  0.00    +0.056 A 
ATOM     23  C   LIG    1       -4.431  -1.876   0.449  0.00  0.00    +0.129 A 
ATOM     24  C   LIG    1       -5.537  -2.608   0.921  0.00  0.00    +0.031 A 
ATOM     25  C   LIG    1       -6.600  -1.955   1.536  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -6.564  -0.575   1.682  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -5.463   0.154   1.218  0.00  0.00    +0.025 A 
BRANCH  22  29
ATOM     28  C   LIG    1       -3.498   0.668  -1.291  0.00  0.00    +0.129 C 
ATOM     29  N   LIG    1       -3.253   0.281   0.120  0.00  0.00    -0.334 N 
ATOM     30  C   LIG    1       -2.889   1.445   0.953  0.00  0.00    +0.129 C 
ENDBRANCH  22  29
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 5