%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:52:17 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 18 4 12 5 24 7 39 7 0 0 91 1 5 7 7 4 5 7 4 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.61996247E+00 -2.18849823E+00 -2.18849823E+00 -1.16258274E+00 2.73152277E+00 -1.09862247E+01 6.48713880E-01 6.48713880E-01 6.48713880E-01 7.43469840E-01 7.43469840E-01 7.43469840E-01 7.43469840E-01 7.43469840E-01 7.43469840E-01 8.72848170E-01 8.72848170E-01 7.26158655E+00 %FLAG MASS %FORMAT(5E16.8) 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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 13 12 14 13 9 4 3 2 2 1 1 2 1 1 1 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 3.14100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.42600000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.77000000E+01 4.71000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90991462E+00 1.88774893E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.55555556E-01 1.60000000E-01 2.50000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 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 7.91544157E+05 5.81803229E+05 9.71708117E+04 6.82786631E+04 7.51607703E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.93079947E+02 6.99746810E+02 1.26919150E+02 1.25287818E+02 2.17257828E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 0 24 2 3 27 2 3 30 2 3 33 2 6 36 2 6 39 2 6 42 2 9 45 2 9 48 2 15 51 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 3 12 1 6 12 1 9 12 1 12 15 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 45 2 0 9 48 2 9 0 18 2 9 0 21 2 9 0 24 2 12 3 27 2 12 3 30 2 12 3 33 2 12 6 36 2 12 6 39 2 12 6 42 2 12 9 45 2 12 9 48 2 12 15 51 4 18 0 21 5 18 0 24 5 21 0 24 5 27 3 30 5 27 3 33 5 30 3 33 5 36 6 39 5 36 6 42 5 39 6 42 5 45 9 48 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 12 1 3 12 6 1 3 12 9 1 3 12 15 3 6 12 9 1 6 12 15 3 9 12 15 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 12 6 36 5 3 12 6 39 5 3 12 6 42 5 3 12 9 45 5 3 12 9 48 5 3 12 15 51 6 3 12 -15 51 5 6 12 3 27 5 6 12 3 30 5 6 12 3 33 5 6 12 9 45 5 6 12 9 48 5 6 12 15 51 6 6 12 -15 51 5 9 12 3 27 5 9 12 3 30 5 9 12 3 33 5 9 12 6 36 5 9 12 6 39 5 9 12 6 42 5 9 12 15 51 6 9 12 -15 51 5 18 0 9 12 5 21 0 9 12 5 24 0 9 12 5 15 12 3 27 6 15 12 3 30 6 15 12 3 33 6 15 12 6 36 6 15 12 6 39 6 15 12 6 42 6 15 12 9 45 6 15 12 9 48 6 18 0 9 45 7 18 0 9 48 7 21 0 9 45 7 21 0 9 48 7 24 0 9 45 7 24 0 9 48 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 12 3 1 0 9 -12 3 2 0 9 -12 3 3 0 9 12 6 1 0 9 -12 6 2 0 9 -12 6 3 0 9 12 15 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 16 17 3 4 5 6 10 11 12 13 14 15 16 17 18 4 5 6 10 11 12 13 14 15 16 17 18 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 7 8 9 10 11 12 13 14 15 16 17 18 10 11 12 13 14 15 16 17 18 8 9 16 17 9 16 17 16 17 11 12 12 0 14 15 15 0 17 0 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 c3 c3 oh hc hc hc hc hc hc hc hc hc hc hc ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA 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 0 %FLAG IROTAT %FORMAT(10I8) 0 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 1.50000000E+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 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01