REMARK  Name = BDB061591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.227   1.103   1.291  0.00  0.00    +0.190 A 
ATOM      2  N   LIG    1       -0.591  -0.154   1.019  0.00  0.00    -0.221 NA
ATOM      3  C   LIG    1       -1.912  -0.446   1.075  0.00  0.00    +0.094 A 
ATOM      4  C   LIG    1       -2.874   0.489   1.412  0.00  0.00    +0.110 A 
ATOM      5  C   LIG    1       -2.397   1.765   1.654  0.00  0.00    +0.126 A 
ATOM      6  N   LIG    1       -1.081   2.078   1.615  0.00  0.00    -0.214 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -2.223  -1.845   0.746  0.00  0.00    +0.005 A 
ATOM      8  C   LIG    1       -2.660  -2.237  -0.541  0.00  0.00    -0.041 A 
ATOM      9  C   LIG    1       -2.830  -1.243  -1.659  0.00  0.00    +0.044 C 
ATOM     10  C   LIG    1       -2.971  -3.586  -0.781  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1       -2.828  -4.543   0.223  0.00  0.00    +0.000 A 
ATOM     12  C   LIG    1       -2.374  -4.167   1.482  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -2.073  -2.830   1.741  0.00  0.00    +0.010 A 
ENDBRANCH   3   7
BRANCH   4  14
ATOM     14  C   LIG    1       -4.256   0.148   1.508  0.00  0.00    +0.104 C 
ATOM     15  N   LIG    1       -5.379  -0.131   1.605  0.00  0.00    -0.191 NA
ENDBRANCH   4  14
BRANCH   1  16
ATOM     16  S   LIG    1        1.489   1.538   1.242  0.00  0.00    -0.081 S 
BRANCH  16  17
ATOM     17  C   LIG    1        2.179   0.021   0.514  0.00  0.00    +0.112 C 
BRANCH  17  22
ATOM     18  C   LIG    1        7.929   0.505  -0.306  0.00  0.00    +0.044 C 
ATOM     19  C   LIG    1        6.449   0.404  -0.085  0.00  0.00    -0.050 A 
ATOM     20  C   LIG    1        5.555   0.778  -1.094  0.00  0.00    +0.003 A 
ATOM     21  C   LIG    1        4.177   0.656  -0.900  0.00  0.00    +0.005 A 
ATOM     22  C   LIG    1        3.668   0.143   0.300  0.00  0.00    -0.037 A 
ATOM     23  C   LIG    1        4.567  -0.236   1.307  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1        5.945  -0.114   1.112  0.00  0.00    +0.003 A 
ENDBRANCH  17  22
ENDBRANCH  16  17
ENDBRANCH   1  16
BRANCH   5  25
ATOM     25  S   LIG    1       -3.461   3.139   2.067  0.00  0.00    -0.042 S 
BRANCH  25  26
ATOM     26  C   LIG    1       -3.993   3.538   0.443  0.00  0.00    +0.141 A 
ATOM     27  S   LIG    1       -4.708   5.055   0.073  0.00  0.00    -0.069 S 
ATOM     28  C   LIG    1       -4.900   4.553  -1.554  0.00  0.00    +0.067 A 
ATOM     29  C   LIG    1       -4.417   3.272  -1.704  0.00  0.00    +0.120 A 
ATOM     30  N   LIG    1       -3.901   2.691  -0.561  0.00  0.00    -0.241 NA
ENDBRANCH  25  26
ENDBRANCH   5  25
TORSDOF 7