%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:53:58 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 15 6 6 9 11 11 23 14 0 0 69 1 9 11 14 7 8 4 7 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 O1 O2 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -1.92791934E+00 -2.11014234E+00 -3.35290320E+00 -1.93520826E+00 -2.97752382E+00 2.02085307E+00 1.04122222E+01 -9.47195154E+00 -9.03279411E+00 2.53472193E+00 2.67321141E+00 2.50192179E+00 2.96294598E+00 2.00445300E-02 7.68069945E+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 1.60000000E+01 1.60000000E+01 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 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 11 9 10 8 6 4 1 3 2 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %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 3.86100000E+02 6.48000000E+02 3.48600000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.36200000E+00 1.21400000E+00 1.08400000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.46000000E+01 6.98000000E+01 6.87000000E+01 5.03000000E+01 4.89000000E+01 5.54000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.09334880E+00 2.15443535E+00 2.08916001E+00 1.91061275E+00 2.09439600E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 1.10000000E+00 1.05000000E+01 %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 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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 5.74393458E+05 3.79876399E+05 7.01803794E+05 4.71003287E+05 5.81803229E+05 7.62451550E+04 4.77908183E+04 6.00750218E+04 5.71629601E+03 6.37148278E+04 3.93690817E+04 4.96707306E+04 4.64559155E+03 3.76169105E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.55666448E+02 5.64885984E+02 6.14502845E+02 6.29300710E+02 6.99746810E+02 1.04660679E+02 1.03580945E+02 1.16187983E+02 1.85196588E+01 9.56748258E+01 9.40124296E+01 1.05648788E+02 1.66953734E+01 1.50233639E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 9 36 2 18 39 6 24 42 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 12 1 6 15 1 9 12 1 9 15 1 12 18 3 15 24 4 18 21 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 6 33 2 3 0 27 2 6 0 27 2 12 3 30 2 12 9 36 2 12 18 39 6 15 6 33 2 15 9 36 2 15 24 42 7 21 18 39 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 6 15 1 3 0 6 1 3 12 9 1 3 12 18 3 6 15 9 1 6 15 24 4 9 12 18 3 9 15 24 4 12 9 15 1 12 18 21 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 6 33 1 3 12 9 36 1 3 12 18 39 1 6 0 3 30 1 6 15 9 36 1 6 15 24 42 2 9 12 3 30 1 9 12 18 39 1 9 15 6 33 1 9 15 24 42 2 27 0 3 12 1 27 0 6 15 1 18 12 3 30 1 18 12 9 36 1 24 15 6 33 1 24 15 9 36 1 27 0 3 30 1 27 0 6 33 1 27 0 -6 -3 3 0 12 -3 -30 3 0 15 -6 -33 3 12 15 -9 -36 3 12 39 -18 -21 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 9 1 0 3 12 18 1 0 6 -15 9 1 0 6 15 24 1 3 0 6 15 1 3 12 -9 15 1 3 12 18 21 1 6 0 3 12 1 6 15 -9 12 1 9 12 18 21 1 12 9 15 24 1 15 9 12 18 1 18 3 -12 -9 3 6 9 -15 -24 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 9 10 11 12 3 4 5 6 7 8 10 11 12 13 14 4 5 6 9 10 11 12 13 15 5 6 7 8 9 11 12 13 14 15 6 7 8 9 10 11 13 14 7 9 10 12 13 15 8 11 13 14 14 12 13 15 11 12 0 0 0 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) ca ca ca ca ca ca c o oh ha ha ha ha h4 ho %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 1.50000000E+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 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