REMARK  Name = BDB058643
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.285  -0.928   0.376  0.00  0.00    +0.136 A 
ATOM      2  S   LIG    1        2.116  -2.169   0.270  0.00  0.00    -0.061 S 
ATOM      3  C   LIG    1        0.866  -0.984   0.297  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        1.447   0.280   0.414  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1        0.604   1.403   0.495  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1       -0.787   1.232   0.447  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1       -1.357  -0.036   0.298  0.00  0.00    +0.035 A 
ATOM      8  C   LIG    1       -0.529  -1.164   0.222  0.00  0.00    +0.040 A 
ATOM      9  N   LIG    1        2.831   0.299   0.433  0.00  0.00    -0.233 NA
ENDROOT
BRANCH   7  10
ATOM     10  N   LIG    1       -2.767  -0.096   0.233  0.00  0.00    -0.281 N 
ATOM     11  H   LIG    1       -3.252   0.778   0.378  0.00  0.00    +0.155 HD
ATOM     12  C   LIG    1       -3.550  -1.226   0.045  0.00  0.00    +0.248 C 
ATOM     13  O   LIG    1       -3.160  -2.381  -0.087  0.00  0.00    -0.270 OA
BRANCH  12  14
ATOM     14  C   LIG    1       -5.018  -0.973   0.020  0.00  0.00    +0.037 A 
ATOM     15  C   LIG    1       -5.566   0.148  -0.601  0.00  0.00    +0.013 A 
ATOM     16  C   LIG    1       -6.954   0.332  -0.615  0.00  0.00    +0.005 A 
ATOM     17  C   LIG    1       -7.828  -0.599  -0.025  0.00  0.00    -0.042 A 
ATOM     18  C   LIG    1       -7.251  -1.725   0.586  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1       -5.865  -1.914   0.604  0.00  0.00    +0.013 A 
BRANCH  17  20
ATOM     20  C   LIG    1       -9.352  -0.374  -0.076  0.00  0.00    -0.013 C 
ATOM     21  C   LIG    1       -9.811  -0.216  -1.544  0.00  0.00    +0.015 C 
ATOM     22  C   LIG    1       -9.706   0.905   0.713  0.00  0.00    +0.015 C 
ATOM     23  C   LIG    1      -10.175  -1.534   0.534  0.00  0.00    +0.015 C 
ENDBRANCH  17  20
ENDBRANCH  12  14
ENDBRANCH   7  10
BRANCH   1  24
ATOM     24  S   LIG    1        5.006  -1.248   0.390  0.00  0.00    -0.084 S 
BRANCH  24  25
ATOM     25  C   LIG    1        5.505  -0.219  -1.049  0.00  0.00    +0.161 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.858  -0.761  -2.318  0.00  0.00    +0.318 C 
ATOM     27  O   LIG    1        4.568  -1.920  -2.577  0.00  0.00    -0.250 OA
BRANCH  26  28
ATOM     28  O   LIG    1        4.651   0.212  -3.236  0.00  0.00    -0.480 OA
ATOM     29  H   LIG    1        4.243  -0.252  -4.001  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
BRANCH  25  30
ATOM     30  C   LIG    1        7.036  -0.209  -1.225  0.00  0.00    +0.026 C 
BRANCH  30  31
ATOM     31  C   LIG    1        7.688   1.124  -0.833  0.00  0.00    +0.002 C 
BRANCH  31  32
ATOM     32  C   LIG    1        7.609   1.496   0.655  0.00  0.00    +0.000 C 
BRANCH  32  33
ATOM     33  C   LIG    1        8.304   0.523   1.618  0.00  0.00    -0.000 C 
BRANCH  33  35
ATOM     34  C   LIG    1       10.643   1.528   1.388  0.00  0.00    +0.004 C 
ATOM     35  C   LIG    1        9.792   0.267   1.355  0.00  0.00    -0.003 C 
ENDBRANCH  33  35
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  25  30
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 12