REMARK  Name = BDB033698
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.075   1.812   0.914  0.00  0.00    +0.237 A 
ATOM      2  C   LIG    1       -0.480   3.023   1.175  0.00  0.00    +0.131 A 
ATOM      3  C   LIG    1        0.828   3.119   0.776  0.00  0.00    +0.138 A 
ATOM      4  N   LIG    1        1.500   2.112   0.179  0.00  0.00    -0.221 NA
ATOM      5  C   LIG    1        0.847   0.959  -0.024  0.00  0.00    +0.223 A 
ATOM      6  N   LIG    1       -0.434   0.776   0.335  0.00  0.00    -0.178 NA
ENDROOT
BRANCH   2   7
ATOM      7  C   LIG    1       -1.144   4.106   1.814  0.00  0.00    +0.106 C 
ATOM      8  N   LIG    1       -1.658   5.005   2.337  0.00  0.00    -0.191 NA
ENDBRANCH   2   7
BRANCH   5   9
ATOM      9  N   LIG    1        1.454  -0.142  -0.618  0.00  0.00    -0.284 N 
ATOM     10  H   LIG    1        0.785  -0.895  -0.683  0.00  0.00    +0.155 HD
BRANCH   9  11
ATOM     11  C   LIG    1        2.716  -0.375  -1.175  0.00  0.00    +0.034 A 
ATOM     12  C   LIG    1        2.997  -1.658  -1.680  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1        4.242  -1.969  -2.238  0.00  0.00    +0.030 A 
ATOM     14  C   LIG    1        5.232  -0.990  -2.289  0.00  0.00    +0.105 A 
ATOM     15  C   LIG    1        4.979   0.292  -1.804  0.00  0.00    +0.030 A 
ATOM     16  C   LIG    1        3.729   0.589  -1.245  0.00  0.00    +0.025 A 
BRANCH  14  17
ATOM     17  S   LIG    1        6.799  -1.354  -3.021  0.00  0.00    +0.056 S 
ATOM     18  O   LIG    1        7.350  -0.145  -3.586  0.00  0.00    -0.153 OA
ATOM     19  O   LIG    1        6.702  -2.586  -3.770  0.00  0.00    -0.153 OA
BRANCH  17  20
ATOM     20  N   LIG    1        7.738  -1.710  -1.676  0.00  0.00    -0.204 NA
ATOM     21  H   LIG    1        8.495  -1.031  -1.594  0.00  0.00    +0.144 HD
ATOM     22  H   LIG    1        8.055  -2.679  -1.720  0.00  0.00    +0.144 HD
ENDBRANCH  17  20
ENDBRANCH  14  17
ENDBRANCH   9  11
ENDBRANCH   5   9
BRANCH   1  23
ATOM     23  O   LIG    1       -2.379   1.640   1.332  0.00  0.00    -0.469 OA
BRANCH  23  26
ATOM     24  C   LIG    1       -2.117  -1.124   2.479  0.00  0.00    +0.045 C 
ATOM     25  C   LIG    1       -3.394  -0.511   1.898  0.00  0.00    +0.100 C 
ATOM     26  C   LIG    1       -3.090   0.518   0.776  0.00  0.00    +0.206 C 
ATOM     27  C   LIG    1       -4.388   1.078   0.176  0.00  0.00    +0.047 C 
ATOM     28  C   LIG    1       -5.291  -0.033  -0.346  0.00  0.00    +0.004 C 
ATOM     29  C   LIG    1       -5.594  -1.065   0.734  0.00  0.00    +0.003 C 
ATOM     30  C   LIG    1       -4.317  -1.622   1.367  0.00  0.00    +0.038 C 
BRANCH  25  31
ATOM     31  O   LIG    1       -4.076   0.141   2.981  0.00  0.00    -0.385 OA
ATOM     32  H   LIG    1       -3.581   0.958   3.177  0.00  0.00    +0.210 HD
ENDBRANCH  25  31
ENDBRANCH  23  26
ENDBRANCH   1  23
TORSDOF 8