REMARK  Name = BDB047946
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.015  -2.369  -0.618  0.00  0.00    +0.057 A 
ATOM      2  C   LIG    1        0.281  -1.145  -1.283  0.00  0.00    +0.025 A 
ATOM      3  C   LIG    1        1.504  -0.467  -1.042  0.00  0.00    +0.094 A 
ATOM      4  N   LIG    1        1.772   0.721  -1.642  0.00  0.00    -0.253 NA
ATOM      5  C   LIG    1        0.866   1.267  -2.477  0.00  0.00    +0.111 A 
ATOM      6  C   LIG    1       -0.336   0.676  -2.784  0.00  0.00    +0.020 A 
ATOM      7  C   LIG    1        2.439  -1.050  -0.150  0.00  0.00    +0.056 A 
ATOM      8  C   LIG    1        2.154  -2.274   0.476  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1       -0.624  -0.542  -2.184  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        0.954  -2.929   0.243  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   7  11
ATOM     11  N   LIG    1        3.686  -0.467   0.208  0.00  0.00    -0.327 N 
ATOM     12  C   LIG    1        3.509   0.730   1.060  0.00  0.00    +0.120 C 
ATOM     13  C   LIG    1        4.719   1.600   0.732  0.00  0.00    +0.116 C 
ATOM     14  C   LIG    1        4.873   1.367  -0.765  0.00  0.00    +0.035 C 
ATOM     15  C   LIG    1        4.556  -0.117  -0.928  0.00  0.00    +0.106 C 
BRANCH  13  16
ATOM     16  C   LIG    1        4.474   3.039   1.105  0.00  0.00    +0.309 C 
ATOM     17  O   LIG    1        3.556   3.434   1.806  0.00  0.00    -0.251 OA
BRANCH  16  18
ATOM     18  O   LIG    1        5.426   3.884   0.641  0.00  0.00    -0.480 OA
ATOM     19  H   LIG    1        6.142   3.450   0.141  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   7  11
BRANCH   1  20
ATOM     20  N   LIG    1       -1.230  -3.056  -0.766  0.00  0.00    -0.216 N 
ATOM     21  H   LIG    1       -1.639  -3.144  -1.692  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1       -2.366  -3.017   0.490  0.00  0.00    +0.073 S 
ATOM     23  O   LIG    1       -1.734  -3.494   1.700  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1       -3.535  -3.714  -0.006  0.00  0.00    -0.150 OA
BRANCH  22  29
ATOM     25  C   LIG    1       -1.965   1.847   2.790  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1       -2.538   0.921   1.745  0.00  0.00    -0.045 A 
ATOM     27  C   LIG    1       -2.189  -0.449   1.664  0.00  0.00    -0.021 A 
ATOM     28  C   LIG    1       -1.243  -1.014   2.697  0.00  0.00    +0.046 C 
ATOM     29  C   LIG    1       -2.770  -1.246   0.631  0.00  0.00    +0.115 A 
ATOM     30  C   LIG    1       -3.698  -0.675  -0.298  0.00  0.00    -0.021 A 
ATOM     31  C   LIG    1       -4.362  -1.479  -1.394  0.00  0.00    +0.046 C 
ATOM     32  C   LIG    1       -4.050   0.688  -0.164  0.00  0.00    -0.045 A 
ATOM     33  C   LIG    1       -5.047   1.365  -1.071  0.00  0.00    +0.044 C 
ATOM     34  C   LIG    1       -3.453   1.463   0.835  0.00  0.00    +0.007 A 
ENDBRANCH  22  29
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 6