%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:52 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 5 8 9 16 11 30 14 0 0 78 1 9 11 14 6 8 6 6 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -1.84045230E+00 -2.64770019E+00 -2.64770019E+00 -1.49605083E+00 -1.49605083E+00 -3.21805818E+00 1.04286223E+01 -3.53148174E+00 -9.74528604E+00 2.45454381E+00 2.48916618E+00 2.48916618E+00 2.64405573E+00 2.64405573E+00 1.15893828E+00 1.15893828E+00 1.15893828E+00 %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 1.20100000E+01 1.60000000E+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 1 2 3 4 4 4 4 4 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 9 8 10 7 4 3 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 3.49700000E+02 3.28300000E+02 6.48000000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.50800000E+00 1.21400000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.46000000E+01 6.23000000E+01 6.87000000E+01 4.72000000E+01 6.80000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.08619295E+00 2.15443535E+00 1.91427794E+00 2.14867576E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+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 3.14159400E+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 5.74393458E+05 6.47841731E+05 3.79876399E+05 7.62451550E+04 8.59947003E+04 4.77908183E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 5.44261042E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.55666448E+02 6.26720080E+02 5.64885984E+02 1.04660679E+02 1.18043746E+02 1.03580945E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 1.11805549E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 9 36 2 12 39 2 21 42 6 21 45 6 21 48 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 18 3 18 21 4 18 24 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 6 33 2 3 0 27 2 3 9 36 2 6 0 27 2 6 12 39 2 9 3 30 2 12 6 33 2 15 9 36 2 15 12 39 2 18 21 42 6 18 21 45 6 18 21 48 6 42 21 45 8 42 21 48 8 45 21 48 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 18 3 12 15 18 3 15 18 21 4 15 18 24 5 21 18 24 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 36 1 0 6 12 39 1 3 0 6 33 1 6 0 3 30 1 27 0 3 9 1 9 15 12 39 1 27 0 6 12 1 12 15 9 36 1 15 9 3 30 1 15 12 6 33 1 15 18 21 42 2 15 18 21 45 2 15 18 21 48 2 18 15 9 36 1 18 15 12 39 1 24 18 21 42 3 24 18 -21 42 4 24 18 21 45 3 24 18 -21 45 4 24 18 21 48 3 24 18 -21 48 4 27 0 3 30 1 27 0 6 33 1 30 3 9 36 1 33 6 12 39 1 27 0 -6 -3 5 0 9 -3 -30 5 0 12 -6 -33 5 3 15 -9 -36 5 6 15 -12 -39 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 18 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 18 1 9 15 18 21 1 9 15 18 24 1 12 15 18 21 1 12 15 18 24 1 18 9 -15 -12 5 15 21 -18 -24 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 10 11 12 13 14 3 4 5 6 7 10 11 12 13 4 5 6 7 10 11 12 14 5 6 7 8 9 10 11 13 14 6 7 8 9 10 12 13 14 7 8 9 11 12 13 14 15 16 17 8 9 13 14 15 16 17 9 15 16 17 15 16 17 11 12 13 14 0 0 16 17 17 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 c c3 o ha 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 BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 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 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 1.70000000E+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 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 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 8.50000000E-01