%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:58:38 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 15 4 8 7 17 7 31 7 0 0 72 1 7 7 7 10 18 4 6 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -2.17938708E+00 -2.17938708E+00 -2.43996597E+00 -2.43996597E+00 -2.61672228E+00 -2.61672228E+00 -5.10224400E-02 2.17938708E+00 2.17938708E+00 2.15023140E+00 2.15023140E+00 2.07005328E+00 2.07005328E+00 8.61914790E-01 8.61914790E-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 1.00800000E+00 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 3 3 3 3 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 10 10 9 8 7 6 2 1 1 1 2 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) 5.62400000E+02 3.90500000E+02 3.41500000E+02 3.90500000E+02 3.41500000E+02 5.60500000E+02 5.60500000E+02 3.28300000E+02 3.44300000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.33800000E+00 1.45100000E+00 1.08900000E+00 1.45100000E+00 1.08900000E+00 1.33900000E+00 1.33900000E+00 1.50800000E+00 1.08700000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38000000E+01 5.06000000E+01 6.57000000E+01 4.75000000E+01 6.38000000E+01 5.06000000E+01 6.57000000E+01 4.75000000E+01 6.57000000E+01 4.96000000E+01 6.57000000E+01 4.96000000E+01 4.96000000E+01 6.46000000E+01 4.70000000E+01 4.96000000E+01 4.57000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.28498604E+00 2.02650266E+00 2.14815216E+00 2.02283747E+00 2.28498604E+00 2.02650266E+00 2.14815216E+00 2.02283747E+00 2.04901742E+00 2.11516543E+00 2.04901742E+00 2.11516543E+00 2.11359463E+00 1.91480154E+00 1.92841512E+00 2.11359463E+00 2.04727209E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+00 6.65000000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 7.62451550E+04 8.59947003E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 3 3 24 5 6 27 3 9 30 5 12 33 9 15 36 9 18 39 10 18 42 10 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 3 9 4 6 12 6 9 15 7 12 18 8 15 18 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 2 0 6 27 4 3 0 21 6 3 9 30 8 6 0 21 4 6 12 33 10 9 3 24 8 9 15 36 12 12 6 27 13 12 18 39 15 12 18 42 15 15 9 30 16 15 18 39 15 15 18 42 15 18 12 33 17 18 15 36 17 39 18 42 18 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 3 3 0 6 5 3 9 15 7 6 12 18 9 9 15 18 11 12 18 15 14 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 30 1 0 6 12 33 2 3 0 6 27 1 3 9 15 36 2 6 0 3 24 2 6 12 18 39 3 6 12 18 42 3 21 0 3 9 2 9 15 18 39 3 9 15 18 42 3 21 0 6 12 1 12 18 15 36 3 15 9 3 24 1 15 18 12 33 3 18 12 6 27 2 18 15 9 30 2 21 0 3 24 2 21 0 6 27 1 24 3 9 30 1 27 6 12 33 2 30 9 15 36 2 33 12 18 39 3 33 12 18 42 3 36 15 18 39 3 36 15 18 42 3 21 0 -3 -6 4 0 9 -3 -24 4 12 0 -6 -27 4 15 3 -9 -30 4 18 6 -12 -33 4 18 9 -15 -36 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 12 18 2 3 0 6 12 1 3 9 15 18 2 6 0 3 9 2 6 12 18 15 3 9 15 18 12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 3 4 5 6 7 8 9 10 11 13 4 5 6 7 8 9 10 12 14 15 5 6 7 8 9 11 13 14 15 6 7 8 10 12 13 14 15 7 9 11 12 13 14 15 10 11 12 13 14 15 9 10 11 12 13 14 15 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) ce cf ce cf c2 c2 c3 ha ha ha ha ha ha 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 1.30000000E+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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01