%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:47:06 %FLAG TITLE %FORMAT(20a4) 111_trifluoro_222_trimethoxyeth %FLAG POINTERS %FORMAT(10I8) 20 4 9 10 18 15 9 33 0 0 83 1 10 15 33 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 F1 F2 F3 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) 2.28143196E+00 2.28143196E+00 2.28143196E+00 9.25692840E+00 1.13506707E+01 -7.76269980E+00 -7.76269980E+00 -7.76269980E+00 -4.23668475E+00 -4.23668475E+00 -4.23668475E+00 9.49381830E-01 9.49381830E-01 9.49381830E-01 9.49381830E-01 9.49381830E-01 9.49381830E-01 9.49381830E-01 9.49381830E-01 9.49381830E-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 1.90000000E+01 1.90000000E+01 1.90000000E+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 %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) 8 8 8 16 6 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) 3.01500000E+02 3.35900000E+02 3.03100000E+02 3.63800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.53500000E+00 1.34400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.21000000E+01 6.62000000E+01 6.78000000E+01 5.08000000E+01 7.17000000E+01 7.13000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.97937875E+00 1.90956555E+00 1.89228679E+00 1.89926811E+00 1.92405179E+00 1.87029563E+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 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 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) 1.04308023E+06 6.28541240E+05 3.61397723E+05 4.68919175E+05 2.73550530E+05 2.06132451E+05 6.78771368E+04 3.63097246E+04 2.81053481E+04 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 3.91440521E+02 3.33805482E+02 2.24268406E+02 1.06076943E+02 8.66220817E+01 5.89836782E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 0 36 2 0 39 2 3 42 2 3 45 2 3 48 2 6 51 2 6 54 2 6 57 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 3 18 1 6 21 1 9 12 3 9 15 1 9 18 1 9 21 1 12 24 4 12 27 4 12 30 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 15 0 33 4 15 0 36 4 15 0 39 4 18 3 42 4 18 3 45 4 18 3 48 4 21 6 51 4 21 6 54 4 21 6 57 4 33 0 36 7 33 0 39 7 36 0 39 7 42 3 45 7 42 3 48 7 45 3 48 7 51 6 54 7 51 6 57 7 54 6 57 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 9 1 3 18 9 1 6 21 9 1 9 12 24 2 9 12 27 2 9 12 30 2 12 9 15 3 12 9 18 3 12 9 21 3 15 9 18 5 15 9 21 5 18 9 21 5 24 12 27 6 24 12 30 6 27 12 30 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 33 0 15 9 6 36 0 15 9 6 39 0 15 9 6 9 18 3 42 6 9 18 3 45 6 9 18 3 48 6 9 21 6 51 6 9 21 6 54 6 9 21 6 57 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 9 12 1 0 15 -9 12 2 0 15 9 18 3 0 15 -9 18 4 0 15 -9 18 5 0 15 9 21 3 0 15 -9 21 4 0 15 -9 21 5 3 18 9 12 1 3 18 -9 12 2 3 18 9 15 3 3 18 -9 15 4 3 18 -9 15 5 3 18 9 21 3 3 18 -9 21 4 3 18 -9 21 5 6 21 9 12 1 6 21 -9 12 2 6 21 9 15 3 6 21 -9 15 4 6 21 -9 15 5 6 21 9 18 3 6 21 -9 18 4 6 21 -9 18 5 15 9 12 24 7 15 9 12 27 7 15 9 12 30 7 18 9 12 24 7 18 9 12 27 7 18 9 12 30 7 21 9 12 24 7 21 9 12 27 7 21 9 12 30 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 4 5 6 7 8 12 13 14 4 5 6 7 8 15 16 17 4 5 6 7 8 18 19 20 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 7 8 9 10 11 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 f f f 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 1.50000000E+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 %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 8.80000000E-01 8.80000000E-01 8.80000000E-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