%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:47:11 %FLAG TITLE %FORMAT(20a4) 111_trimethoxyethane %FLAG POINTERS %FORMAT(10I8) 20 4 12 7 24 9 18 24 0 0 83 1 7 9 24 4 7 7 4 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 O2 O3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -2.07005328E+00 2.46183273E+00 2.46183273E+00 2.46183273E+00 9.56852973E+00 -8.19092385E+00 -8.19092385E+00 -8.19092385E+00 1.10244915E+00 1.10244915E+00 1.10244915E+00 7.08847470E-01 7.08847470E-01 7.08847470E-01 7.08847470E-01 7.08847470E-01 7.08847470E-01 7.08847470E-01 7.08847470E-01 7.08847470E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 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 2 2 3 3 3 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 7 7 7 15 8 7 6 2 1 1 2 1 1 2 1 1 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) 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.78000000E+01 6.21000000E+01 4.64000000E+01 5.08000000E+01 7.17000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.97937875E+00 1.92073567E+00 1.89926811E+00 1.92405179E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01 3.83333333E-01 2.50000000E-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 1.00000000E+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) 1.04308023E+06 6.28541240E+05 3.61397723E+05 9.71708117E+04 5.33379252E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.26919150E+02 1.04986921E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 0 30 2 3 33 4 3 36 4 3 39 4 6 42 4 6 45 4 6 48 4 9 51 4 9 54 4 9 57 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 15 3 6 18 3 9 21 3 12 15 3 12 18 3 12 21 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 0 24 3 12 0 27 3 12 0 30 3 15 3 33 4 15 3 36 4 15 3 39 4 18 6 42 4 18 6 45 4 18 6 48 4 21 9 51 4 21 9 54 4 21 9 57 4 24 0 27 6 24 0 30 6 27 0 30 6 33 3 36 7 33 3 39 7 36 3 39 7 42 6 45 7 42 6 48 7 45 6 48 7 51 9 54 7 51 9 57 7 54 9 57 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 1 0 12 18 1 0 12 21 1 3 15 12 2 6 18 12 2 9 21 12 2 15 12 18 5 15 12 21 5 18 12 21 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 12 15 3 33 6 12 15 3 36 6 12 15 3 39 6 12 18 6 42 6 12 18 6 45 6 12 18 6 48 6 12 21 9 51 6 12 21 9 54 6 12 21 9 57 6 24 0 12 15 7 27 0 12 15 7 30 0 12 15 7 24 0 12 18 7 27 0 12 18 7 30 0 12 18 7 24 0 12 21 7 27 0 12 21 7 30 0 12 21 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 3 1 0 12 -15 3 2 0 12 18 6 1 0 12 -18 6 2 0 12 21 9 1 0 12 -21 9 2 3 15 12 18 3 3 15 -12 18 4 3 15 -12 18 5 3 15 12 21 3 3 15 -12 21 4 3 15 -12 21 5 6 18 12 15 3 6 18 -12 15 4 6 18 -12 15 5 6 18 12 21 3 6 18 -12 21 4 6 18 -12 21 5 9 21 12 15 3 9 21 -12 15 4 9 21 -12 15 5 9 21 12 18 3 9 21 -12 18 4 9 21 -12 18 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 5 6 7 8 12 13 14 5 6 7 8 15 16 17 5 6 7 8 18 19 20 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 8 9 10 11 12 13 14 8 9 10 11 15 16 17 9 10 11 18 19 20 10 11 11 0 13 14 14 0 16 17 17 0 19 20 20 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 os os os hc hc hc h1 h1 h1 h1 h1 h1 h1 h1 h1 %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 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 0 %FLAG IROTAT %FORMAT(10I8) 0 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 1.50000000E+00 1.50000000E+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 1.30000000E+00 %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 8.50000000E-01 8.50000000E-01