REMARK  Name = BDB058628
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.861   0.381  -1.784  0.00  0.00    +0.136 A 
ATOM      2  S   LIG    1        0.268  -0.655  -2.547  0.00  0.00    -0.061 S 
ATOM      3  C   LIG    1        1.505  -0.072  -1.502  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        0.960   0.886  -0.649  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1        1.807   1.512   0.283  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1        3.163   1.155   0.343  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1        3.699   0.165  -0.483  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1        2.863  -0.430  -1.444  0.00  0.00    +0.040 A 
ATOM      9  N   LIG    1       -0.391   1.135  -0.819  0.00  0.00    -0.233 NA
ENDROOT
BRANCH   7  10
ATOM     10  N   LIG    1        5.057  -0.169  -0.499  0.00  0.00    -0.340 N 
ATOM     11  H   LIG    1        5.227  -1.100  -0.874  0.00  0.00    +0.146 HD
BRANCH  10  12
ATOM     12  C   LIG    1        5.895   0.119   0.657  0.00  0.00    +0.136 C 
BRANCH  12  13
ATOM     13  C   LIG    1        7.253  -0.511   0.456  0.00  0.00    -0.030 A 
ATOM     14  C   LIG    1        8.150   0.026  -0.480  0.00  0.00    +0.005 A 
ATOM     15  C   LIG    1        9.402  -0.559  -0.679  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1        9.768  -1.688   0.051  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1        8.882  -2.236   0.977  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        7.629  -1.653   1.178  0.00  0.00    +0.005 A 
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   7  10
BRANCH   1  19
ATOM     19  S   LIG    1       -2.538   0.435  -2.274  0.00  0.00    -0.084 S 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.285   1.414  -0.918  0.00  0.00    +0.161 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -4.634   1.966  -1.360  0.00  0.00    +0.318 C 
ATOM     22  O   LIG    1       -5.315   1.644  -2.320  0.00  0.00    -0.250 OA
BRANCH  21  23
ATOM     23  O   LIG    1       -5.078   2.950  -0.544  0.00  0.00    -0.480 OA
ATOM     24  H   LIG    1       -5.932   3.216  -0.947  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  20  21
BRANCH  20  25
ATOM     25  C   LIG    1       -3.390   0.674   0.432  0.00  0.00    +0.026 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -3.877  -0.784   0.438  0.00  0.00    +0.002 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -5.292  -1.037  -0.083  0.00  0.00    +0.000 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -6.380  -0.365   0.757  0.00  0.00    -0.000 C 
BRANCH  28  30
ATOM     29  C   LIG    1       -8.860  -0.021   1.046  0.00  0.00    +0.004 C 
ATOM     30  C   LIG    1       -7.773  -0.688   0.218  0.00  0.00    -0.003 C 
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  20  25
ENDBRANCH  19  20
ENDBRANCH   1  19
TORSDOF 12