%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:51:09 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 11 4 7 3 15 3 18 0 0 0 47 1 3 3 0 4 6 3 4 0 0 0 0 0 0 0 0 0 11 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 Br1 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -1.72747404E+00 -1.72747404E+00 4.73779800E-01 -3.60437094E+00 8.61914790E-01 8.61914790E-01 8.61914790E-01 8.61914790E-01 8.61914790E-01 8.61914790E-01 1.41222825E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 7.99000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 3 3 3 3 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 7 3 2 1 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 2.29500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.96600000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 6.30000000E+01 4.64000000E+01 4.64000000E+01 4.31000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.90677303E+00 1.92108473E+00 1.92073567E+00 1.79838803E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 5.50000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 4.58099601E+06 1.87821636E+07 9.71708117E+04 4.77304850E+05 7.51607703E+03 6.78771368E+04 3.43778350E+05 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.85161964E+03 4.90317952E+03 1.26919150E+02 3.67866574E+02 2.17257828E+01 1.06076943E+02 3.12199113E+02 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 2 0 15 2 0 18 2 3 21 2 3 24 2 3 27 2 6 30 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 6 1 6 9 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 30 3 3 6 30 3 6 0 12 4 6 0 15 4 6 0 18 4 6 3 21 4 6 3 24 4 6 3 27 4 9 6 30 5 12 0 15 6 12 0 18 6 15 0 18 6 21 3 24 6 21 3 27 6 24 3 27 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 3 1 0 6 9 2 3 6 9 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 3 21 1 0 6 3 24 1 0 6 3 27 1 12 0 6 3 1 15 0 6 3 1 18 0 6 3 1 12 0 6 9 2 15 0 6 9 2 18 0 6 9 2 9 6 3 21 2 9 6 3 24 2 9 6 3 27 2 12 0 6 30 3 15 0 6 30 3 18 0 6 30 3 21 3 6 30 3 24 3 6 30 3 27 3 6 30 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 11 5 6 7 8 9 10 11 6 7 11 7 11 11 9 10 11 10 11 11 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 c3 br hc hc hc hc hc hc h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01