%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:43 %FLAG TITLE %FORMAT(20a4) N-methyl-N-(2,2,2-trifluoroethy %FLAG POINTERS %FORMAT(10I8) 23 6 10 13 21 18 43 19 0 0 111 1 13 18 19 7 11 7 6 0 0 0 0 0 0 0 0 0 23 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 N1 C2 C3 F1 F2 F3 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) 3.80299401E+00 -1.28594771E+01 3.95059464E+00 1.04723558E+01 -4.38610761E+00 -4.38610761E+00 -4.38610761E+00 3.40028118E+00 -3.34925874E+00 -1.70925174E+00 -2.99756835E+00 -1.70925174E+00 -3.34925874E+00 8.05425660E-01 8.05425660E-01 8.05425660E-01 1.53067320E+00 1.53067320E+00 2.39623245E+00 2.39987691E+00 2.43814374E+00 2.39987691E+00 2.39623245E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 7 6 6 9 9 9 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 17 12 6 4 3 2 14 8 7 7 5 4 2 1 1 1 1 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.32700000E+02 3.35900000E+02 4.49000000E+02 3.03100000E+02 3.63800000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.45800000E+00 1.09300000E+00 1.36400000E+00 1.53500000E+00 1.34400000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.35300000E+01 6.45600000E+01 4.97300000E+01 6.63900000E+01 6.93400000E+01 6.62200000E+01 4.63600000E+01 7.12600000E+01 6.71800000E+01 4.84600000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.99735565E+00 2.05547514E+00 1.91916487E+00 1.92771699E+00 2.09666493E+00 1.90956555E+00 1.92108473E+00 1.87029563E+00 2.09387240E+00 2.09457053E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.05000000E+00 1.55555556E-01 3.62500000E+00 1.90000000E-01 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.95480466E+05 9.44293233E+05 4.68919175E+05 4.42327516E+05 2.06132451E+05 9.24822270E+05 8.82619071E+05 4.15756030E+05 8.19971662E+05 6.78771368E+04 6.20665997E+04 2.81053481E+04 6.01816484E+04 3.25969625E+03 8.59947003E+04 7.91627154E+04 3.60700839E+04 7.62451550E+04 4.33325458E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 3.91440521E+02 4.24469669E+02 2.24268406E+02 5.99015525E+02 6.53361429E+02 3.47061425E+02 5.31102864E+02 1.06076943E+02 1.13252061E+02 5.89836782E+01 9.40505980E+01 1.43076527E+01 1.18043746E+02 1.26451907E+02 6.60630842E+01 1.04660679E+02 1.63092814E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 39 2 0 42 2 0 45 2 6 48 2 6 51 2 24 54 7 27 57 7 30 60 7 33 63 7 36 66 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 21 3 6 9 4 9 12 5 9 15 5 9 18 5 21 36 6 21 24 6 24 27 6 27 30 6 30 33 6 33 36 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 39 3 3 0 42 3 3 0 45 3 3 6 48 3 3 6 51 3 9 6 48 7 9 6 51 7 21 36 66 10 21 24 54 10 24 27 57 10 27 24 54 10 27 30 60 10 30 27 57 10 30 33 63 10 33 30 60 10 33 36 66 10 36 33 63 10 39 0 42 11 39 0 45 11 42 0 45 11 48 6 51 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 21 2 3 6 9 4 3 21 36 5 3 21 24 5 6 3 21 2 6 9 12 6 6 9 15 6 6 9 18 6 12 9 15 8 12 9 18 8 15 9 18 8 21 36 33 9 21 24 27 9 24 21 36 9 24 27 30 9 27 30 33 9 30 33 36 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 48 1 0 3 6 51 1 3 21 36 66 4 3 21 24 54 4 39 0 3 6 1 42 0 3 6 1 45 0 3 6 1 12 9 6 48 5 12 9 -6 48 6 12 9 6 51 5 12 9 -6 51 6 15 9 6 48 5 15 9 -6 48 6 15 9 6 51 5 15 9 -6 51 6 18 9 6 48 5 18 9 -6 48 6 18 9 6 51 5 18 9 -6 51 6 39 0 3 21 1 42 0 3 21 1 45 0 3 21 1 21 3 6 48 1 21 3 6 51 1 21 36 33 63 4 21 24 27 57 4 24 21 36 66 4 24 27 30 60 4 27 30 33 63 4 30 27 24 54 4 30 33 36 66 4 33 30 27 57 4 36 21 24 54 4 36 33 30 60 4 54 24 27 57 4 57 27 30 60 4 60 30 33 63 4 63 33 36 66 4 21 27 -24 -54 7 24 30 -27 -57 7 27 33 -30 -60 7 30 36 -33 -63 7 21 33 -36 -66 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 21 36 2 0 3 21 24 2 3 6 9 12 3 3 6 9 15 3 3 6 9 18 3 3 21 36 33 4 3 21 24 27 4 6 3 21 36 2 6 3 21 24 2 9 6 3 21 1 21 36 33 30 4 21 24 -27 30 4 24 21 36 33 4 24 27 -30 33 4 27 24 21 36 4 27 30 -33 36 4 0 6 -3 -21 7 24 36 -21 -3 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 8 9 13 14 15 16 17 18 3 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 23 4 5 6 7 8 9 13 14 15 16 17 18 5 6 7 8 17 18 6 7 17 18 7 17 18 17 18 9 10 11 12 13 14 15 16 17 18 19 20 22 23 10 11 12 13 19 20 21 23 11 12 13 19 20 21 22 12 13 19 20 21 22 23 13 20 21 22 23 19 21 22 23 15 16 16 0 18 0 20 21 22 23 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 nh c3 c3 f f f ca ca ca ca ca ca h1 h1 h1 h1 h1 ha ha ha ha ha %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 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 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 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-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 %FLAG IPOL %FORMAT(1I8) 0