REMARK  Name = BDB046747
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.291  -0.049   0.561  0.00  0.00    +0.153 A 
ATOM      2  C   LIG    1       -0.417  -0.317   1.762  0.00  0.00    +0.092 A 
ATOM      3  C   LIG    1       -1.079   0.704   2.450  0.00  0.00    +0.056 A 
ATOM      4  C   LIG    1       -1.029   1.966   1.897  0.00  0.00    +0.072 A 
ATOM      5  N   LIG    1       -1.598   3.166   2.338  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -1.284   4.193   1.421  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1       -0.504   3.587   0.410  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1        0.039   4.256  -0.735  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -1.619   5.364   1.485  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -2.395   3.319   3.522  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1       -0.351   2.226   0.703  0.00  0.00    +0.073 A 
ATOM     12  C   LIG    1        0.313   1.238   0.007  0.00  0.00    +0.076 A 
ENDROOT
BRANCH   2  13
ATOM     13  N   LIG    1       -0.479  -1.658   2.259  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1        0.290  -2.261   1.964  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1       -1.954  -2.489   2.123  0.00  0.00    +0.073 S 
ATOM     16  O   LIG    1       -2.980  -1.735   2.810  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1       -1.673  -3.860   2.498  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1       -2.261  -2.482   0.357  0.00  0.00    +0.111 A 
ATOM     19  C   LIG    1       -3.204  -1.648  -0.273  0.00  0.00    -0.024 A 
ATOM     20  C   LIG    1       -4.095  -0.679   0.452  0.00  0.00    +0.046 C 
ATOM     21  C   LIG    1       -3.341  -1.743  -1.671  0.00  0.00    +0.005 A 
ATOM     22  C   LIG    1       -2.576  -2.642  -2.418  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -1.664  -3.475  -1.783  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -1.510  -3.401  -0.400  0.00  0.00    +0.029 A 
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   2  13
BRANCH   1  25
ATOM     25  O   LIG    1        0.884  -1.131  -0.063  0.00  0.00    -0.454 OA
BRANCH  25  29
ATOM     26  C   LIG    1        4.591  -0.668  -1.911  0.00  0.00    +0.120 A 
ATOM     27  C   LIG    1        4.427  -0.268  -0.581  0.00  0.00    +0.049 A 
ATOM     28  C   LIG    1        3.194  -0.407   0.060  0.00  0.00    +0.050 A 
ATOM     29  C   LIG    1        2.113  -0.935  -0.644  0.00  0.00    +0.129 A 
ATOM     30  C   LIG    1        2.271  -1.358  -1.962  0.00  0.00    +0.050 A 
ATOM     31  C   LIG    1        3.508  -1.218  -2.599  0.00  0.00    +0.049 A 
BRANCH  26  33
ATOM     32  C   LIG    1        6.075  -0.876  -3.757  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1        5.848  -0.473  -2.413  0.00  0.00    -0.495 OA
ENDBRANCH  26  33
ENDBRANCH  25  29
ENDBRANCH   1  25
TORSDOF 6