REMARK  Name = BDB046026
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.166   1.794   0.006  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.334   0.625  -0.323  0.00  0.00    +0.215 C 
ATOM      3  N   LIG    1       -0.336  -0.169  -0.848  0.00  0.00    -0.307 N 
ATOM      4  H   LIG    1       -0.470  -1.172  -0.772  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.056   0.256  -0.793  0.00  0.00    +0.200 C 
BRANCH   5   6
ATOM      6  C   LIG    1        1.786  -0.527   0.309  0.00  0.00    +0.233 C 
ATOM      7  N   LIG    1        3.060  -0.100   0.666  0.00  0.00    -0.297 N 
ATOM      8  C   LIG    1        3.882   0.770  -0.194  0.00  0.00    +0.126 C 
ATOM      9  C   LIG    1        5.009   1.492   0.573  0.00  0.00    +0.125 C 
ATOM     10  N   LIG    1        5.785   0.576   1.434  0.00  0.00    -0.312 N 
ATOM     11  C   LIG    1        4.916  -0.190   2.352  0.00  0.00    +0.125 C 
ATOM     12  C   LIG    1        3.820  -0.955   1.589  0.00  0.00    +0.126 C 
ATOM     13  O   LIG    1        1.254  -1.515   0.826  0.00  0.00    -0.274 OA
BRANCH  10  14
ATOM     14  C   LIG    1        6.759  -0.180   0.764  0.00  0.00    +0.121 A 
ATOM     15  N   LIG    1        6.813  -0.155  -0.586  0.00  0.00    -0.240 NA
ATOM     16  C   LIG    1        7.769  -0.881  -1.209  0.00  0.00    +0.113 A 
ATOM     17  C   LIG    1        8.708  -1.650  -0.550  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1        8.669  -1.664   0.834  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1        7.691  -0.920   1.494  0.00  0.00    +0.043 A 
ENDBRANCH  10  14
ENDBRANCH   5   6
ENDBRANCH   3   5
BRANCH   2  20
ATOM     20  C   LIG    1       -2.671  -0.077  -0.252  0.00  0.00    +0.117 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.713   0.795   0.445  0.00  0.00    +0.136 C 
BRANCH  21  22
ATOM     22  N   LIG    1       -5.056   0.193   0.395  0.00  0.00    -0.297 N 
ATOM     23  C   LIG    1       -5.333  -0.754   1.378  0.00  0.00    +0.330 A 
ATOM     24  O   LIG    1       -4.522  -1.134   2.221  0.00  0.00    -0.246 OA
ATOM     25  N   LIG    1       -6.586  -1.285   1.362  0.00  0.00    -0.275 N 
ATOM     26  H   LIG    1       -6.778  -2.001   2.045  0.00  0.00    +0.173 HD
ATOM     27  C   LIG    1       -7.529  -1.064   0.412  0.00  0.00    +0.258 A 
ATOM     28  O   LIG    1       -8.577  -1.702   0.385  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -7.216  -0.027  -0.603  0.00  0.00    +0.046 A 
ATOM     30  C   LIG    1       -8.361   0.253  -1.536  0.00  0.00    +0.111 C 
ATOM     31  S   LIG    1       -8.193   1.801  -2.460  0.00  0.00    -0.155 S 
ATOM     32  C   LIG    1       -6.453   1.620  -2.900  0.00  0.00    +0.075 C 
ATOM     33  C   LIG    1       -5.586   1.563  -1.644  0.00  0.00    +0.064 C 
ATOM     34  C   LIG    1       -5.991   0.540  -0.593  0.00  0.00    +0.033 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 6