%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:47:28 %FLAG TITLE %FORMAT(20a4) 11_diethoxyethane %FLAG POINTERS %FORMAT(10I8) 22 5 14 7 31 7 33 14 0 0 101 1 7 7 14 5 10 8 5 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.85867460E+00 -1.85867460E+00 -1.91698596E+00 2.45089935E+00 2.45089935E+00 6.06073698E+00 -7.91576712E+00 -7.91576712E+00 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 9.42092910E-01 9.42092910E-01 9.42092910E-01 5.95869210E-01 5.95869210E-01 5.95869210E-01 5.95869210E-01 5.77646910E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 9 9 9 10 10 9 4 3 2 4 3 2 3 2 1 1 1 1 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) 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 3.26400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.10000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.78000000E+01 4.64000000E+01 4.60000000E+01 4.64000000E+01 6.21000000E+01 5.08000000E+01 7.17000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.92108473E+00 1.94761375E+00 1.92073567E+00 1.97937875E+00 1.89926811E+00 1.92405179E+00 1.89507931E+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 1.55555556E-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 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 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 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 4.68930885E+04 2.44050579E+04 3.25969625E+03 2.09814978E+03 1.32801250E+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 8.81685417E+01 7.10161395E+01 1.43076527E+01 1.14788417E+01 9.13231543E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 0 30 2 3 33 2 3 36 2 3 39 2 6 42 2 6 45 2 6 48 2 9 51 4 9 54 4 12 57 4 12 60 4 15 63 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 3 12 1 6 15 1 9 18 3 12 21 3 15 18 3 15 21 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 51 2 0 9 54 2 3 12 57 2 3 12 60 2 6 15 63 3 9 0 24 4 9 0 27 4 9 0 30 4 12 3 33 4 12 3 36 4 12 3 39 4 15 6 42 4 15 6 45 4 15 6 48 4 18 9 51 6 18 9 54 6 18 15 63 8 21 12 57 6 21 12 60 6 21 15 63 8 24 0 27 9 24 0 30 9 27 0 30 9 33 3 36 9 33 3 39 9 36 3 39 9 42 6 45 9 42 6 48 9 45 6 48 9 51 9 54 10 57 12 60 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 18 1 3 12 21 1 6 15 18 1 6 15 21 1 9 18 15 5 12 21 15 5 18 15 21 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 9 18 15 63 6 12 21 15 63 6 15 18 9 51 6 15 18 9 54 6 15 21 12 57 6 15 21 12 60 6 24 0 9 18 7 27 0 9 18 7 30 0 9 18 7 18 15 6 42 7 18 15 6 45 7 18 15 6 48 7 21 12 3 33 7 21 12 3 36 7 21 12 3 39 7 21 15 6 42 7 21 15 6 45 7 21 15 6 48 7 24 0 9 51 8 24 0 9 54 8 27 0 9 51 8 27 0 9 54 8 30 0 9 51 8 30 0 9 54 8 33 3 12 57 8 33 3 12 60 8 36 3 12 57 8 36 3 12 60 8 39 3 12 57 8 39 3 12 60 8 42 6 15 63 8 45 6 15 63 8 48 6 15 63 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 18 15 1 0 9 -18 15 2 3 12 21 15 1 3 12 -21 15 2 6 15 18 9 1 6 15 -18 9 2 6 15 21 12 1 6 15 -21 12 2 9 18 15 21 3 9 18 -15 21 4 9 18 -15 21 5 12 21 15 18 3 12 21 -15 18 4 12 21 -15 18 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 4 6 7 9 10 11 18 19 5 6 8 12 13 14 20 21 4 5 6 7 8 15 16 17 22 6 7 8 9 10 11 18 19 22 6 7 8 12 13 14 20 21 22 7 8 15 16 17 18 19 20 21 22 8 9 10 11 15 16 17 18 19 22 12 13 14 15 16 17 20 21 22 10 11 18 19 11 18 19 18 19 13 14 20 21 14 20 21 20 21 16 17 22 17 22 22 19 0 21 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 c3 os os hc hc hc hc hc hc hc hc hc h1 h1 h1 h1 h2 %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 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 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 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 1.50000000E+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 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 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 8.50000000E-01