%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:54:48 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 15 5 7 8 14 10 24 12 0 0 69 1 8 10 12 5 6 3 5 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 Br1 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -2.41081029E+00 -2.41081029E+00 -1.81129662E+00 -1.81129662E+00 -9.60315210E-01 -5.84935830E-01 -1.17351612E+00 -1.67827383E+00 2.49645510E+00 2.49645510E+00 2.64952242E+00 2.64952242E+00 8.50981410E-01 8.50981410E-01 8.50981410E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 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 1 1 1 2 3 4 4 4 4 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 8 7 9 5 5 2 1 1 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 3.23500000E+02 2.69600000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.89700000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.35000000E+01 4.70000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.06175833E+00 1.92248100E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 4.06163112E+06 4.58099601E+06 1.87821636E+07 7.62451550E+04 8.59947003E+04 4.25969077E+05 5.71629601E+03 8.61541883E+04 9.71708117E+04 4.77304850E+05 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.64169450E+03 1.85161964E+03 4.90317952E+03 1.04660679E+02 1.18043746E+02 3.43581160E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 3.67866574E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 3 27 2 6 30 2 9 33 2 18 36 5 18 39 5 18 42 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 15 1 9 15 1 12 18 3 15 21 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 30 2 3 9 33 2 6 0 24 2 9 3 27 2 12 0 24 2 12 3 27 2 12 18 36 5 12 18 39 5 12 18 42 5 15 6 30 2 15 9 33 2 36 18 39 6 36 18 42 6 39 18 42 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 12 3 1 0 12 18 3 3 9 15 1 3 12 18 3 6 0 12 1 6 15 9 1 6 15 21 4 9 3 12 1 9 15 21 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 27 1 0 12 18 36 2 0 12 18 39 2 0 12 18 42 2 24 0 12 3 1 3 12 18 36 2 3 12 18 39 2 3 12 18 42 2 6 15 9 33 1 9 15 6 30 1 12 0 6 30 1 12 3 9 33 1 24 0 6 15 1 15 9 3 27 1 24 0 12 18 1 18 12 3 27 1 21 15 6 30 1 21 15 9 33 1 24 0 6 30 1 27 3 9 33 1 24 0 -12 -6 3 9 12 -3 -27 3 0 15 -6 -30 3 3 15 -9 -33 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 21 1 0 12 -3 9 1 3 9 15 6 1 3 9 15 21 1 6 0 -12 3 1 6 0 12 18 1 9 3 12 18 1 12 0 6 15 1 12 3 -9 15 1 0 3 -12 -18 3 6 9 -15 -21 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 13 14 15 3 4 5 6 7 8 9 10 12 13 14 15 4 5 6 7 8 9 11 12 5 6 7 8 10 11 12 6 7 9 10 11 12 13 14 15 8 9 10 11 12 9 10 13 14 15 11 12 11 12 0 0 14 15 15 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca c3 br ha ha ha ha hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA 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 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 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 1.70000000E+00 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 7.20000000E-01 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