%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:54 %FLAG TITLE %FORMAT(20a4) 2-methoxyaniline %FLAG POINTERS %FORMAT(10I8) 18 7 9 9 17 11 25 15 0 0 79 1 9 11 15 7 9 5 7 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 O1 C2 C3 C4 C5 C6 C7 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) 2.11378680E+00 -6.42700521E+00 4.75602030E-01 -1.87143021E+00 -2.99392389E+00 -1.79125209E+00 -3.39299226E+00 2.35067670E+00 -1.48129077E+01 7.28892000E-01 7.28892000E-01 7.28892000E-01 2.58392214E+00 2.43996597E+00 2.37983238E+00 2.41445475E+00 7.17229728E+00 7.17229728E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 8 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+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 2 3 3 3 3 3 3 4 5 5 5 6 6 6 6 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 10 14 8 7 7 7 6 3 2 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.01500000E+02 3.35900000E+02 3.72400000E+02 4.78400000E+02 3.44300000E+02 4.49000000E+02 4.01200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.37300000E+00 1.38700000E+00 1.08700000E+00 1.36400000E+00 1.01400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.22700000E+01 5.08400000E+01 6.97900000E+01 6.71800000E+01 6.93400000E+01 4.84600000E+01 4.90800000E+01 3.91800000E+01 4.00500000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.05896580E+00 1.89926811E+00 2.08043336E+00 2.09387240E+00 2.09666493E+00 2.09457053E+00 2.02685173E+00 1.91200902E+00 2.00451150E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 9.00000000E-01 3.62500000E+00 3.83333333E-01 1.05000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 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 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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 9.24822270E+05 5.57281136E+05 8.19971662E+05 9.95480466E+05 5.89818288E+05 8.82619071E+05 9.44293233E+05 6.78771368E+04 3.63097246E+04 6.01816484E+04 6.20665997E+04 3.25969625E+03 8.59947003E+04 4.68711055E+04 7.62451550E+04 7.91627154E+04 4.33325458E+03 5.71629601E+03 2.56678134E+03 1.03954408E+03 2.27577561E+03 2.12601181E+03 5.94667300E+01 8.90987508E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 5.99015525E+02 5.19163331E+02 5.31102864E+02 7.36907417E+02 6.33305958E+02 6.53361429E+02 8.01323529E+02 1.06076943E+02 8.66220817E+01 9.40505980E+01 1.13252061E+02 1.43076527E+01 1.18043746E+02 9.73010751E+01 1.04660679E+02 1.26451907E+02 1.63092814E+01 1.85196588E+01 2.06278363E+01 1.46567808E+01 1.82891803E+01 2.09604198E+01 1.93248820E+00 2.33864085E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 9 36 5 12 39 5 15 42 5 18 45 5 24 48 7 24 51 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 21 4 6 9 4 9 12 4 12 15 4 15 18 4 18 21 4 21 24 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 27 2 3 0 30 2 3 0 33 2 6 9 36 6 9 12 39 6 12 9 36 6 12 15 42 6 15 12 39 6 15 18 45 6 18 15 42 6 21 18 45 6 21 24 48 7 21 24 51 7 27 0 30 8 27 0 33 8 30 0 33 8 48 24 51 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 21 3 3 6 9 3 6 21 18 4 6 21 24 5 6 9 12 4 9 6 21 4 9 12 15 4 12 15 18 4 15 18 21 4 18 21 24 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 9 36 2 27 0 3 6 3 30 0 3 6 3 33 0 3 6 3 6 21 18 45 2 6 21 24 48 4 6 21 24 51 4 6 9 12 39 2 9 12 15 42 2 12 15 18 45 2 15 12 9 36 2 18 15 12 39 2 18 21 24 48 4 18 21 24 51 4 21 6 9 36 2 21 18 15 42 2 24 21 18 45 2 36 9 12 39 2 39 12 15 42 2 42 15 18 45 2 6 12 -9 -36 5 9 15 -12 -39 5 12 18 -15 -42 5 15 21 -18 -45 5 21 48 -24 -51 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 21 1 0 3 6 9 1 3 6 21 18 2 3 6 21 24 2 3 6 9 12 2 6 21 18 15 2 6 9 -12 15 2 9 6 21 18 2 9 6 21 24 2 9 12 -15 18 2 12 9 6 21 2 12 15 -18 21 2 15 18 21 24 2 9 21 -6 -3 5 6 18 -21 -24 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 8 10 11 12 3 4 5 7 8 9 10 11 12 13 4 5 6 7 8 9 10 11 12 13 14 16 17 18 5 6 7 8 9 13 14 15 6 7 8 13 14 15 16 7 8 9 13 14 15 16 8 9 14 15 16 17 18 9 13 15 16 17 18 16 17 18 11 12 12 0 14 15 16 0 18 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 os ca ca ca ca ca ca nh h1 h1 h1 ha ha ha ha hn hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+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 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-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