REMARK  Name = BDB052141
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.842  -0.492   1.890  0.00  0.00    +0.122 A 
ATOM      2  C   LIG    1       -2.517  -0.269   0.684  0.00  0.00    +0.056 A 
ATOM      3  C   LIG    1       -3.916  -0.118   0.650  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -4.610  -0.168   1.867  0.00  0.00    +0.050 A 
ATOM      5  N   LIG    1       -5.993   0.010   1.883  0.00  0.00    -0.322 N 
ATOM      6  H   LIG    1       -6.505  -0.025   2.753  0.00  0.00    +0.169 HD
ATOM      7  C   LIG    1       -6.738   0.257   0.770  0.00  0.00    +0.253 A 
ATOM      8  C   LIG    1       -6.018   0.328  -0.541  0.00  0.00    +0.030 A 
ATOM      9  C   LIG    1       -6.940   0.650  -1.687  0.00  0.00    +0.110 C 
ATOM     10  S   LIG    1       -6.087   1.201  -3.190  0.00  0.00    -0.156 S 
ATOM     11  C   LIG    1       -4.779  -0.041  -3.181  0.00  0.00    +0.074 C 
ATOM     12  C   LIG    1       -3.927   0.084  -1.919  0.00  0.00    +0.047 C 
ATOM     13  O   LIG    1       -7.955   0.400   0.848  0.00  0.00    -0.268 OA
ATOM     14  C   LIG    1       -3.947  -0.382   3.076  0.00  0.00    +0.030 A 
ATOM     15  C   LIG    1       -4.683   0.110  -0.605  0.00  0.00    -0.028 A 
ATOM     16  C   LIG    1       -2.564  -0.542   3.082  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   1  17
ATOM     17  O   LIG    1       -0.492  -0.646   2.043  0.00  0.00    -0.489 OA
BRANCH  17  21
ATOM     18  N   LIG    1        3.155  -0.222   0.177  0.00  0.00    -0.302 NA
ATOM     19  C   LIG    1        2.200   0.799   0.634  0.00  0.00    +0.088 C 
ATOM     20  C   LIG    1        0.764   0.444   0.252  0.00  0.00    +0.060 C 
ATOM     21  C   LIG    1        0.318  -0.881   0.882  0.00  0.00    +0.176 C 
ATOM     22  C   LIG    1        1.516  -1.716   1.348  0.00  0.00    +0.060 C 
ATOM     23  C   LIG    1        2.673  -1.600   0.365  0.00  0.00    +0.088 C 
BRANCH  18  24
ATOM     24  C   LIG    1        4.492  -0.035   0.763  0.00  0.00    +0.084 C 
BRANCH  24  25
ATOM     25  C   LIG    1        5.175   1.293   0.398  0.00  0.00    +0.015 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.314   1.565  -1.105  0.00  0.00    +0.001 C 
BRANCH  26  28
ATOM     27  C   LIG    1        7.506   0.304  -1.444  0.00  0.00    +0.004 C 
ATOM     28  C   LIG    1        6.071   0.502  -1.905  0.00  0.00    -0.003 C 
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  18  24
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6