REMARK  Name = BDB035974
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.772   1.622   0.951  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.233   0.684   0.639  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        0.794   1.156  -0.532  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        1.847   0.529  -1.210  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        2.365  -0.669  -0.660  0.00  0.00    -0.016 A 
ATOM      6  C   LIG    1        1.788  -1.170   0.510  0.00  0.00    +0.003 A 
ATOM      7  C   LIG    1        2.145  -2.361   1.324  0.00  0.00    +0.080 C 
ATOM      8  C   LIG    1        0.905  -2.446   2.215  0.00  0.00    +0.234 C 
ATOM      9  O   LIG    1        0.293  -1.138   2.297  0.00  0.00    -0.491 OA
ATOM     10  O   LIG    1        0.155   2.300  -0.896  0.00  0.00    -0.353 OA
ATOM     11  C   LIG    1        0.743  -0.505   1.149  0.00  0.00    +0.138 A 
ATOM     12  N   LIG    1       -0.841   2.587   0.029  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1       -1.596   1.523   2.065  0.00  0.00    -0.196 N 
ATOM     14  H   LIG    1       -1.483   0.711   2.669  0.00  0.00    +0.175 HD
BRANCH  13  16
ATOM     15  O   LIG    1       -3.814   1.517   3.223  0.00  0.00    -0.150 OA
ATOM     16  S   LIG    1       -3.123   2.193   2.143  0.00  0.00    +0.077 S 
ATOM     17  O   LIG    1       -3.001   3.636   2.144  0.00  0.00    -0.150 OA
BRANCH  16  18
ATOM     18  C   LIG    1       -3.912   1.683   0.630  0.00  0.00    +0.150 A 
ATOM     19  C   LIG    1       -3.991   0.323   0.284  0.00  0.00    +0.157 A 
ATOM     20  C   LIG    1       -4.629  -0.016  -0.915  0.00  0.00    +0.048 A 
ATOM     21  C   LIG    1       -5.163   0.975  -1.747  0.00  0.00    +0.004 A 
ATOM     22  C   LIG    1       -5.070   2.318  -1.395  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1       -4.445   2.677  -0.204  0.00  0.00    +0.032 A 
BRANCH  19  24
ATOM     24  O   LIG    1       -3.433  -0.578   1.147  0.00  0.00    -0.404 OA
BRANCH  24  25
ATOM     25  C   LIG    1       -3.386  -1.945   0.773  0.00  0.00    +0.575 C 
ATOM     26  F   LIG    1       -2.735  -2.633   1.737  0.00  0.00    -0.133 F 
ATOM     27  F   LIG    1       -4.624  -2.462   0.646  0.00  0.00    -0.133 F 
ATOM     28  F   LIG    1       -2.704  -2.107  -0.381  0.00  0.00    -0.133 F 
ENDBRANCH  24  25
ENDBRANCH  19  24
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   1  13
BRANCH   5  29
ATOM     29  C   LIG    1        3.522  -1.358  -1.343  0.00  0.00    +0.179 C 
BRANCH  29  30
ATOM     30  N   LIG    1        4.756  -0.596  -1.206  0.00  0.00    -0.267 N 
ATOM     31  N   LIG    1        5.194   0.168  -2.228  0.00  0.00    -0.179 NA
ATOM     32  C   LIG    1        6.328   0.698  -1.763  0.00  0.00    +0.134 A 
ATOM     33  C   LIG    1        6.626   0.266  -0.458  0.00  0.00    +0.041 A 
ATOM     34  C   LIG    1        5.593  -0.578  -0.125  0.00  0.00    +0.108 A 
ENDBRANCH  29  30
ENDBRANCH   5  29
TORSDOF 7