REMARK  Name = BDB045713
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.994  -0.141   1.013  0.00  0.00    -0.310 N 
ATOM      2  H   LIG    1        1.552  -0.822   1.516  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1       -0.320  -0.152   1.394  0.00  0.00    +0.234 C 
ATOM      4  O   LIG    1       -0.644  -0.817   2.379  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.312   0.766   0.644  0.00  0.00    +0.164 C 
ATOM      6  N   LIG    1       -2.688   0.319   0.827  0.00  0.00    -0.287 N 
ATOM      7  C   LIG    1       -3.169  -0.738   0.092  0.00  0.00    +0.217 C 
ATOM      8  O   LIG    1       -2.482  -1.268  -0.783  0.00  0.00    -0.276 OA
ATOM      9  C   LIG    1       -3.298   0.967   1.978  0.00  0.00    +0.140 C 
ATOM     10  C   LIG    1       -2.283   2.022   2.438  0.00  0.00    +0.134 C 
ATOM     11  C   LIG    1       -1.309   2.156   1.264  0.00  0.00    +0.065 C 
BRANCH  10  12
ATOM     12  O   LIG    1       -2.889   3.275   2.726  0.00  0.00    -0.390 OA
ATOM     13  H   LIG    1       -3.357   3.582   1.930  0.00  0.00    +0.210 HD
ENDBRANCH  10  12
BRANCH   7  14
ATOM     14  C   LIG    1       -4.588  -1.217   0.366  0.00  0.00    +0.102 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -5.632  -0.794  -0.696  0.00  0.00    -0.029 C 
ATOM     16  C   LIG    1       -7.004  -1.349  -0.264  0.00  0.00    +0.011 C 
ATOM     17  C   LIG    1       -5.739   0.735  -0.806  0.00  0.00    +0.011 C 
ATOM     18  C   LIG    1       -5.292  -1.377  -2.079  0.00  0.00    +0.011 C 
ENDBRANCH  14  15
ENDBRANCH   7  14
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  C   LIG    1        1.503   0.330  -0.255  0.00  0.00    +0.139 C 
BRANCH  19  25
ATOM     20  C   LIG    1        5.634  -2.152  -1.696  0.00  0.00    +0.044 C 
ATOM     21  C   LIG    1        5.025  -0.974  -0.982  0.00  0.00    -0.042 A 
ATOM     22  C   LIG    1        5.817   0.009  -0.355  0.00  0.00    -0.007 A 
ATOM     23  C   LIG    1        5.190   1.080   0.300  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1        3.798   1.187   0.331  0.00  0.00    +0.006 A 
ATOM     25  C   LIG    1        3.002   0.228  -0.304  0.00  0.00    -0.030 A 
ATOM     26  C   LIG    1        3.624  -0.850  -0.950  0.00  0.00    +0.009 A 
BRANCH  22  27
ATOM     27  C   LIG    1        7.277  -0.047  -0.378  0.00  0.00    +0.039 A 
ATOM     28  S   LIG    1        8.166  -0.407   1.047  0.00  0.00    -0.075 S 
ATOM     29  C   LIG    1        9.622  -0.277   0.151  0.00  0.00    +0.156 A 
ATOM     30  N   LIG    1        9.498   0.017  -1.124  0.00  0.00    -0.255 NA
ATOM     31  C   LIG    1        8.156   0.150  -1.427  0.00  0.00    +0.127 A 
ENDBRANCH  22  27
ENDBRANCH  19  25
ENDBRANCH   1  19
TORSDOF 7