REMARK  Name = BDB003399
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.707  -2.295   1.104  0.00  0.00    -0.128 NA
ATOM      2  C   LIG    1        0.542  -1.834   1.421  0.00  0.00    +0.095 C 
ATOM      3  C   LIG    1       -0.626  -2.757   1.215  0.00  0.00    +0.013 A 
ATOM      4  C   LIG    1       -1.932  -2.369   1.526  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -3.006  -3.248   1.325  0.00  0.00    +0.012 A 
ATOM      6  C   LIG    1       -2.777  -4.523   0.810  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -1.480  -4.921   0.499  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -2.204  -1.031   2.070  0.00  0.00    +0.209 C 
ATOM      9  O   LIG    1       -3.328  -0.654   2.383  0.00  0.00    -0.285 OA
ATOM     10  C   LIG    1       -1.045  -0.129   2.216  0.00  0.00    +0.097 C 
ATOM     11  C   LIG    1       -0.409  -4.045   0.700  0.00  0.00    +0.011 A 
ATOM     12  C   LIG    1        0.215  -0.481   1.959  0.00  0.00    +0.058 C 
ENDROOT
BRANCH   1  13
ATOM     13  S   LIG    1        3.115  -1.509   1.239  0.00  0.00    +0.099 S 
ATOM     14  O   LIG    1        4.183  -2.415   0.865  0.00  0.00    -0.146 OA
ATOM     15  O   LIG    1        3.163  -0.816   2.511  0.00  0.00    -0.146 OA
BRANCH  13  19
ATOM     16  C   LIG    1        2.888   1.622  -2.088  0.00  0.00    +0.120 A 
ATOM     17  C   LIG    1        3.134   2.022  -0.772  0.00  0.00    +0.047 A 
ATOM     18  C   LIG    1        3.220   1.071   0.250  0.00  0.00    +0.032 A 
ATOM     19  C   LIG    1        3.054  -0.281  -0.052  0.00  0.00    +0.113 A 
ATOM     20  C   LIG    1        2.819  -0.695  -1.365  0.00  0.00    +0.032 A 
ATOM     21  C   LIG    1        2.739   0.261  -2.378  0.00  0.00    +0.047 A 
BRANCH  16  23
ATOM     22  C   LIG    1        2.873   3.848  -2.923  0.00  0.00    +0.277 C 
ATOM     23  O   LIG    1        2.759   2.450  -3.168  0.00  0.00    -0.495 OA
ENDBRANCH  16  23
ENDBRANCH  13  19
ENDBRANCH   1  13
BRANCH  10  24
ATOM     24  N   LIG    1       -1.284   1.176   2.740  0.00  0.00    -0.212 N 
ATOM     25  H   LIG    1       -2.217   1.262   3.163  0.00  0.00    +0.174 HD
BRANCH  24  26
ATOM     26  S   LIG    1       -1.091   2.469   1.651  0.00  0.00    +0.072 S 
ATOM     27  O   LIG    1       -1.948   3.535   2.123  0.00  0.00    -0.150 OA
ATOM     28  O   LIG    1        0.328   2.672   1.447  0.00  0.00    -0.150 OA
BRANCH  26  29
ATOM     29  C   LIG    1       -1.788   1.869   0.128  0.00  0.00    +0.108 A 
ATOM     30  C   LIG    1       -3.175   1.739   0.013  0.00  0.00    +0.029 A 
ATOM     31  C   LIG    1       -3.720   1.249  -1.174  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1       -2.885   0.907  -2.239  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -1.502   1.059  -2.126  0.00  0.00    +0.002 A 
ATOM     34  C   LIG    1       -0.949   1.544  -0.942  0.00  0.00    +0.029 A 
ENDBRANCH  26  29
ENDBRANCH  24  26
ENDBRANCH  10  24
TORSDOF 6