REMARK  Name = BDB003481
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -4.027   3.745   0.194  0.00  0.00    -0.291 OA
ATOM      2  C   LIG    1       -2.813   3.551   0.173  0.00  0.00    +0.170 C 
ATOM      3  C   LIG    1       -2.178   2.247   0.065  0.00  0.00    +0.060 A 
ATOM      4  S   LIG    1       -3.076   0.818   0.026  0.00  0.00    -0.070 S 
ATOM      5  C   LIG    1       -1.677  -0.174  -0.092  0.00  0.00    +0.083 A 
ATOM      6  C   LIG    1       -0.517   0.608  -0.099  0.00  0.00    +0.071 A 
ATOM      7  C   LIG    1       -0.817   2.021   0.019  0.00  0.00    -0.016 A 
ATOM      8  C   LIG    1        0.153   3.165   0.124  0.00  0.00    +0.037 C 
ATOM      9  C   LIG    1       -0.498   4.371   0.815  0.00  0.00    +0.013 C 
ATOM     10  C   LIG    1       -1.845   4.730   0.183  0.00  0.00    +0.080 C 
ENDROOT
BRANCH   6  11
ATOM     11  C   LIG    1        0.812  -0.009  -0.195  0.00  0.00    +0.269 C 
ATOM     12  N   LIG    1        1.736   0.730  -0.913  0.00  0.00    -0.190 N 
ATOM     13  H   LIG    1        1.368   1.326  -1.646  0.00  0.00    +0.183 HD
ATOM     14  O   LIG    1        1.064  -1.113   0.288  0.00  0.00    -0.268 OA
BRANCH  12  15
ATOM     15  O   LIG    1        2.868  -0.032  -1.310  0.00  0.00    -0.277 OA
BRANCH  15  16
ATOM     16  C   LIG    1        3.998   0.330  -0.501  0.00  0.00    +0.223 C 
BRANCH  16  17
ATOM     17  C   LIG    1        4.531  -0.927   0.190  0.00  0.00    +0.168 C 
BRANCH  17  18
ATOM     18  O   LIG    1        3.647  -1.335   1.248  0.00  0.00    -0.387 OA
ATOM     19  H   LIG    1        2.759  -1.463   0.844  0.00  0.00    +0.210 HD
ENDBRANCH  17  18
BRANCH  17  20
ATOM     20  C   LIG    1        5.899  -0.669   0.824  0.00  0.00    +0.189 C 
BRANCH  20  21
ATOM     21  O   LIG    1        6.350  -1.854   1.479  0.00  0.00    -0.392 OA
ATOM     22  H   LIG    1        5.566  -2.184   1.965  0.00  0.00    +0.210 HD
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   6  11
BRANCH   5  23
ATOM     23  N   LIG    1       -1.690  -1.538  -0.112  0.00  0.00    -0.306 N 
ATOM     24  H   LIG    1       -0.827  -2.014   0.174  0.00  0.00    +0.153 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -2.723  -2.466  -0.365  0.00  0.00    +0.067 A 
ATOM     26  C   LIG    1       -2.624  -3.748   0.208  0.00  0.00    +0.145 A 
ATOM     27  F   LIG    1       -1.541  -4.055   0.940  0.00  0.00    -0.204 F 
ATOM     28  C   LIG    1       -3.609  -4.719   0.044  0.00  0.00    +0.054 A 
ATOM     29  C   LIG    1       -4.734  -4.416  -0.713  0.00  0.00    +0.016 A 
ATOM     30  I   LIG    1       -6.220  -5.842  -0.977  0.00  0.00    -0.044 I 
ATOM     31  C   LIG    1       -4.864  -3.159  -1.300  0.00  0.00    +0.016 A 
ATOM     32  C   LIG    1       -3.864  -2.192  -1.125  0.00  0.00    +0.027 A 
ENDBRANCH  23  25
ENDBRANCH   5  23
TORSDOF 9