%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:54 %FLAG TITLE %FORMAT(20a4) methylsulfanylbenzene %FLAG POINTERS %FORMAT(10I8) 16 5 8 8 16 9 24 11 0 0 69 1 8 9 11 5 6 4 5 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 S1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -9.84004200E-01 -4.07815074E+00 -3.97246140E-01 -1.71107397E+00 -2.51467740E+00 -2.04818652E+00 -2.51467740E+00 -1.71107397E+00 1.17351612E+00 1.17351612E+00 1.17351612E+00 2.56023315E+00 2.44907712E+00 2.42356590E+00 2.44907712E+00 2.56023315E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 3.20600000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 10 12 8 7 7 5 4 2 1 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.25800000E+02 3.35900000E+02 2.56600000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.82100000E+00 1.09300000E+00 1.77000000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.08000000E+01 4.24000000E+01 6.20300000E+01 6.71800000E+01 4.84600000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.78233100E+00 1.90834382E+00 2.09317427E+00 2.09387240E+00 2.09457053E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.00000000E-01 3.62500000E+00 3.33333333E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 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 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 2.09861767E+06 4.19430400E+06 9.24822270E+05 1.86068943E+06 8.19971662E+05 6.78771368E+04 1.42791446E+05 6.01816484E+04 3.25969625E+03 8.59947003E+04 1.79647996E+05 7.62451550E+04 4.33325458E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.17824605E+03 2.04800000E+03 5.99015525E+02 1.04466382E+03 5.31102864E+02 1.06076943E+02 1.89165096E+02 9.40505980E+01 1.43076527E+01 1.18043746E+02 2.09772716E+02 1.04660679E+02 1.63092814E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 0 30 2 9 33 5 12 36 5 15 39 5 18 42 5 21 45 5 %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 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 24 2 3 0 27 2 3 0 30 2 6 21 45 5 6 9 33 5 9 12 36 5 12 9 33 5 12 15 39 5 15 12 36 5 15 18 42 5 18 15 39 5 18 21 45 5 21 18 42 5 24 0 27 6 24 0 30 6 27 0 30 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 21 3 3 6 9 3 6 21 18 4 6 9 12 4 9 6 21 4 9 12 15 4 12 15 18 4 15 18 21 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 21 45 2 3 6 9 33 2 24 0 3 6 3 27 0 3 6 3 30 0 3 6 3 6 21 18 42 2 6 9 12 36 2 9 6 21 45 2 9 12 15 39 2 12 15 18 42 2 15 12 9 33 2 15 18 21 45 2 18 15 12 36 2 21 6 9 33 2 21 18 15 39 2 33 9 12 36 2 36 12 15 39 2 39 15 18 42 2 42 18 21 45 2 6 12 -9 -33 4 9 15 -12 -36 4 12 18 -15 -39 4 15 21 -18 -42 4 6 18 -21 -45 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 21 1 0 3 6 9 1 3 6 21 18 2 3 6 9 12 2 6 21 18 15 2 6 9 -12 15 2 9 6 21 18 2 9 12 -15 18 2 12 9 6 21 2 12 15 -18 21 2 9 21 -6 -3 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 8 9 10 11 3 4 5 7 8 9 10 11 12 16 4 5 6 7 8 9 10 11 12 13 15 16 5 6 7 8 12 13 14 16 6 7 8 12 13 14 15 7 8 12 13 14 15 16 8 13 14 15 16 12 14 15 16 10 11 11 0 13 14 15 16 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 ss ca ca ca ca ca ca 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.80000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 9.60000000E-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 %FLAG IPOL %FORMAT(1I8) 0