%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:01:55 %FLAG TITLE %FORMAT(20a4) hept_1_yne %FLAG POINTERS %FORMAT(10I8) 19 4 12 6 27 5 36 8 0 0 92 1 6 5 8 5 7 7 4 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -2.96294598E+00 -2.37436569E+00 -1.64000700E+00 -1.71289620E-01 -1.41951717E+00 -1.34662797E+00 -1.43591724E+00 2.96841267E+00 5.84935830E-01 5.84935830E-01 5.84935830E-01 1.04596002E+00 1.04596002E+00 7.08847470E-01 7.08847470E-01 8.49159180E-01 8.49159180E-01 7.12491930E-01 7.12491930E-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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 8 10 10 11 9 11 1 4 3 2 3 2 3 2 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) 9.86200000E+02 3.75900000E+02 3.68300000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.18100000E+00 1.06600000E+00 1.47000000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.64000000E+01 4.48000000E+01 6.42000000E+01 4.83000000E+01 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 3.10651287E+00 3.11331965E+00 1.94761375E+00 1.91549968E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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) 2.00225638E+06 1.44516921E+06 1.04308023E+06 1.19144136E+05 8.59947003E+04 5.71629601E+03 1.34628441E+05 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.29687909E+03 9.36048820E+02 6.75612247E+02 1.63547523E+02 1.18043746E+02 1.85196588E+01 1.75844238E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 6 24 5 6 27 5 6 30 5 9 33 5 9 36 5 12 39 5 12 42 5 15 45 5 15 48 5 18 51 5 18 54 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 9 3 6 12 4 9 15 4 12 18 4 15 18 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 21 2 3 9 33 4 3 9 36 4 6 12 39 6 6 12 42 6 9 15 45 6 9 15 48 6 12 6 24 6 12 6 27 6 12 6 30 6 12 18 51 6 12 18 54 6 15 9 33 6 15 9 36 6 15 18 51 6 15 18 54 6 18 12 39 6 18 12 42 6 18 15 45 6 18 15 48 6 24 6 27 7 24 6 30 7 27 6 30 7 33 9 36 7 39 12 42 7 45 15 48 7 51 18 54 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 3 9 15 3 6 12 18 5 9 15 18 5 12 18 15 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 33 1 0 3 9 36 1 3 9 15 45 2 3 9 15 48 2 6 12 18 51 6 6 12 18 54 6 21 0 3 9 1 9 15 18 51 6 9 15 18 54 6 12 18 15 45 6 12 18 15 48 6 15 18 12 39 6 15 18 12 42 6 18 12 6 24 6 18 12 6 27 6 18 12 6 30 6 18 15 9 33 6 18 15 9 36 6 24 6 12 39 7 24 6 12 42 7 27 6 12 39 7 27 6 12 42 7 30 6 12 39 7 30 6 12 42 7 33 9 15 45 7 33 9 15 48 7 36 9 15 45 7 36 9 15 48 7 39 12 18 51 7 39 12 18 54 7 42 12 18 51 7 42 12 18 54 7 45 15 18 51 7 45 15 18 54 7 48 15 18 51 7 48 15 18 54 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 3 9 15 18 2 6 12 18 15 3 6 12 -18 15 4 6 12 -18 15 5 9 15 18 12 3 9 15 -18 12 4 9 15 -18 12 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 4 6 8 12 13 4 6 7 8 12 13 16 17 5 6 7 9 10 11 14 15 18 19 5 6 7 8 12 13 16 17 18 19 6 7 9 10 11 14 15 16 17 18 19 7 12 13 14 15 16 17 18 19 9 10 11 12 13 14 15 16 17 18 19 0 10 11 14 15 11 14 15 14 15 13 16 17 16 17 15 18 19 18 19 17 18 19 18 19 19 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c1 c1 c3 c3 c3 c3 c3 ha hc hc hc hc hc hc hc hc 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 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 0 %FLAG IROTAT %FORMAT(10I8) 0 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 1.70000000E+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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01