REMARK  Name = BDB052579
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.052   0.318  -1.074  0.00  0.00    +0.220 A 
ATOM      2  N   LIG    1       -1.611  -0.784  -1.580  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1       -0.924  -1.943  -1.530  0.00  0.00    +0.118 A 
ATOM      4  C   LIG    1        0.353  -2.021  -1.018  0.00  0.00    +0.130 A 
ATOM      5  C   LIG    1        0.892  -0.839  -0.534  0.00  0.00    +0.139 A 
ATOM      6  N   LIG    1        0.183   0.306  -0.551  0.00  0.00    -0.199 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1       -1.761   1.515  -1.112  0.00  0.00    -0.303 N 
ATOM      8  C   LIG    1       -3.196   1.367  -1.310  0.00  0.00    +0.132 C 
BRANCH   7   9
ATOM      9  C   LIG    1       -1.311   2.567  -0.201  0.00  0.00    +0.107 C 
BRANCH   9  10
ATOM     10  C   LIG    1       -0.275   3.459  -0.894  0.00  0.00    +0.019 C 
BRANCH  10  12
ATOM     11  C   LIG    1        1.002   4.219   1.177  0.00  0.00    +0.004 C 
ATOM     12  C   LIG    1        0.178   4.638  -0.031  0.00  0.00    -0.002 C 
ENDBRANCH  10  12
ENDBRANCH   9  10
ENDBRANCH   7   9
ENDBRANCH   1   7
BRANCH   4  13
ATOM     13  C   LIG    1        1.094  -3.283  -0.962  0.00  0.00    +0.343 C 
ATOM     14  O   LIG    1        0.694  -4.345  -0.525  0.00  0.00    -0.245 OA
BRANCH  13  15
ATOM     15  O   LIG    1        2.326  -3.160  -1.496  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1        2.707  -4.062  -1.424  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   4  13
BRANCH   5  17
ATOM     17  N   LIG    1        2.164  -0.825   0.074  0.00  0.00    -0.324 N 
ATOM     18  H   LIG    1        2.821  -1.345  -0.511  0.00  0.00    +0.148 HD
BRANCH  17  19
ATOM     19  C   LIG    1        2.678   0.500   0.398  0.00  0.00    +0.138 C 
BRANCH  19  20
ATOM     20  C   LIG    1        4.087   0.361   0.928  0.00  0.00    -0.030 A 
ATOM     21  C   LIG    1        5.187   0.764   0.158  0.00  0.00    +0.005 A 
ATOM     22  C   LIG    1        6.485   0.624   0.652  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1        6.697   0.077   1.916  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        5.612  -0.334   2.688  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        4.313  -0.195   2.196  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH  17  19
ENDBRANCH   5  17
BRANCH   3  26
ATOM     26  S   LIG    1       -1.803  -3.315  -2.260  0.00  0.00    -0.100 S 
BRANCH  26  27
ATOM     27  C   LIG    1       -2.622  -3.965  -0.768  0.00  0.00    +0.111 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -3.711  -3.070  -0.228  0.00  0.00    -0.037 A 
ATOM     29  C   LIG    1       -3.534  -2.385   0.984  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -4.543  -1.564   1.490  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -5.739  -1.415   0.790  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -5.926  -2.087  -0.417  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -4.919  -2.910  -0.923  0.00  0.00    +0.004 A 
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH   3  26
TORSDOF 12