REMARK  Name = BDB003400
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.453  -0.186  -0.025  0.00  0.00    -0.128 NA
ATOM      2  C   LIG    1        0.824  -0.385   0.037  0.00  0.00    +0.095 C 
ATOM      3  C   LIG    1        1.292  -1.669   0.646  0.00  0.00    +0.013 A 
ATOM      4  C   LIG    1        2.646  -1.899   0.899  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        3.062  -3.102   1.488  0.00  0.00    +0.012 A 
ATOM      6  C   LIG    1        2.126  -4.080   1.820  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        0.774  -3.859   1.568  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        3.655  -0.879   0.570  0.00  0.00    +0.209 C 
ATOM      9  O   LIG    1        4.809  -0.981   0.969  0.00  0.00    -0.285 OA
ATOM     10  C   LIG    1        3.187   0.281  -0.229  0.00  0.00    +0.097 C 
ATOM     11  C   LIG    1        0.357  -2.660   0.986  0.00  0.00    +0.011 A 
ATOM     12  C   LIG    1        1.895   0.536  -0.448  0.00  0.00    +0.058 C 
ENDROOT
BRANCH   1  13
ATOM     13  S   LIG    1       -1.099   1.161  -0.645  0.00  0.00    +0.099 S 
ATOM     14  O   LIG    1       -0.836   1.192  -2.071  0.00  0.00    -0.146 OA
ATOM     15  O   LIG    1       -0.718   2.288   0.184  0.00  0.00    -0.146 OA
BRANCH  13  19
ATOM     16  C   LIG    1       -5.624   0.541  -0.104  0.00  0.00    -0.042 A 
ATOM     17  C   LIG    1       -4.837   1.130   0.908  0.00  0.00    +0.006 A 
ATOM     18  C   LIG    1       -3.461   1.317   0.751  0.00  0.00    +0.029 A 
ATOM     19  C   LIG    1       -2.845   0.909  -0.430  0.00  0.00    +0.112 A 
ATOM     20  C   LIG    1       -3.595   0.333  -1.455  0.00  0.00    +0.029 A 
ATOM     21  C   LIG    1       -4.972   0.150  -1.287  0.00  0.00    +0.006 A 
BRANCH  16  23
ATOM     22  C   LIG    1       -7.382  -0.540   1.343  0.00  0.00    +0.015 C 
ATOM     23  C   LIG    1       -7.138   0.355   0.109  0.00  0.00    -0.013 C 
ATOM     24  C   LIG    1       -7.861  -0.308  -1.085  0.00  0.00    +0.015 C 
ATOM     25  C   LIG    1       -7.803   1.730   0.338  0.00  0.00    +0.015 C 
ENDBRANCH  16  23
ENDBRANCH  13  19
ENDBRANCH   1  13
BRANCH  10  26
ATOM     26  N   LIG    1        4.107   1.245  -0.743  0.00  0.00    -0.212 N 
ATOM     27  H   LIG    1        3.708   2.087  -1.160  0.00  0.00    +0.174 HD
BRANCH  26  28
ATOM     28  S   LIG    1        5.246   0.616  -1.842  0.00  0.00    +0.072 S 
ATOM     29  O   LIG    1        5.201   1.521  -2.973  0.00  0.00    -0.150 OA
ATOM     30  O   LIG    1        5.030  -0.803  -2.033  0.00  0.00    -0.150 OA
BRANCH  28  31
ATOM     31  C   LIG    1        6.788   0.887  -1.012  0.00  0.00    +0.108 A 
ATOM     32  C   LIG    1        7.475  -0.185  -0.438  0.00  0.00    +0.029 A 
ATOM     33  C   LIG    1        8.707   0.037   0.177  0.00  0.00    +0.002 A 
ATOM     34  C   LIG    1        9.254   1.321   0.205  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1        8.574   2.388  -0.385  0.00  0.00    +0.002 A 
ATOM     36  C   LIG    1        7.340   2.173  -1.000  0.00  0.00    +0.029 A 
ENDBRANCH  28  31
ENDBRANCH  26  28
ENDBRANCH  10  26
TORSDOF 6