REMARK  Name = BDB045084
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.430   1.677   0.076  0.00  0.00    -0.292 OA
ATOM      2  C   LIG    1       -0.277   1.087  -0.742  0.00  0.00    +0.162 C 
ATOM      3  C   LIG    1       -1.581   0.490  -0.336  0.00  0.00    +0.027 C 
ATOM      4  C   LIG    1       -1.960   0.588   1.149  0.00  0.00    +0.123 C 
ATOM      5  C   LIG    1       -3.353   0.035   1.372  0.00  0.00    +0.006 A 
ATOM      6  C   LIG    1       -4.088  -0.577   0.332  0.00  0.00    +0.053 A 
ATOM      7  N   LIG    1       -3.594  -0.674  -0.915  0.00  0.00    -0.316 N 
ATOM      8  H   LIG    1       -4.123  -1.117  -1.661  0.00  0.00    +0.152 HD
ATOM      9  C   LIG    1       -5.298  -0.991   0.812  0.00  0.00    +0.106 A 
ATOM     10  N   LIG    1       -5.338  -0.636   2.139  0.00  0.00    -0.365 N 
ATOM     11  H   LIG    1       -6.113  -0.812   2.766  0.00  0.00    +0.165 HD
ATOM     12  C   LIG    1       -4.169   0.003   2.487  0.00  0.00    +0.089 A 
ATOM     13  C   LIG    1       -2.364  -0.119  -1.262  0.00  0.00    +0.016 C 
ATOM     14  C   LIG    1       -1.983  -0.212  -2.722  0.00  0.00    +0.051 C 
ATOM     15  C   LIG    1       -0.976   0.855  -3.130  0.00  0.00    +0.014 C 
ATOM     16  C   LIG    1        0.195   0.889  -2.166  0.00  0.00    +0.080 C 
ENDROOT
BRANCH   4  17
ATOM     17  C   LIG    1       -0.983  -0.055   2.105  0.00  0.00    +0.118 A 
ATOM     18  O   LIG    1       -0.070  -0.927   1.584  0.00  0.00    -0.452 OA
ATOM     19  C   LIG    1        0.745  -1.338   2.597  0.00  0.00    +0.169 A 
ATOM     20  C   LIG    1        0.327  -0.764   3.780  0.00  0.00    +0.057 A 
ATOM     21  C   LIG    1       -0.769   0.074   3.463  0.00  0.00    +0.047 A 
BRANCH  19  22
ATOM     22  S   LIG    1        2.089  -2.409   2.334  0.00  0.00    -0.014 S 
BRANCH  22  23
ATOM     23  C   LIG    1        2.988  -1.526   1.140  0.00  0.00    +0.175 A 
ATOM     24  N   LIG    1        2.678  -0.262   0.714  0.00  0.00    -0.333 N 
ATOM     25  H   LIG    1        1.878   0.293   0.993  0.00  0.00    +0.168 HD
ATOM     26  C   LIG    1        3.627   0.118  -0.204  0.00  0.00    +0.067 A 
ATOM     27  C   LIG    1        4.482  -0.975  -0.285  0.00  0.00    +0.090 A 
ATOM     28  C   LIG    1        5.580  -0.920  -1.156  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1        5.778   0.241  -1.915  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        4.902   1.325  -1.809  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        3.802   1.288  -0.944  0.00  0.00    +0.028 A 
ATOM     32  N   LIG    1        4.075  -1.981   0.556  0.00  0.00    -0.222 NA
ENDBRANCH  22  23
ENDBRANCH  19  22
ENDBRANCH   4  17
TORSDOF 3