%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:28 %FLAG TITLE %FORMAT(20a4) 2-isopropylsulfanylpropane %FLAG POINTERS %FORMAT(10I8) 21 4 14 6 30 7 38 4 0 0 102 1 6 7 4 4 7 3 4 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 S1 C4 C5 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.56529557E+00 4.04535060E-01 -1.56529557E+00 -6.20651538E+00 4.04535060E-01 -1.56529557E+00 -1.56529557E+00 7.85381130E-01 7.85381130E-01 7.85381130E-01 1.12067145E+00 7.85381130E-01 7.85381130E-01 7.85381130E-01 1.12067145E+00 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 16 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 3.20600000E+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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 1 1 1 3 3 3 4 3 3 3 4 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 13 9 17 10 8 7 3 2 1 3 2 1 1 6 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 2.25800000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.82100000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 6.11000000E+01 4.63600000E+01 4.63700000E+01 6.06300000E+01 4.24000000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.96681238E+00 1.92108473E+00 1.92073567E+00 1.74393374E+00 1.90834382E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 3.33333333E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+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 2.09861767E+06 4.19430400E+06 9.71708117E+04 2.02461849E+05 7.51607703E+03 6.78771368E+04 1.42791446E+05 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.17824605E+03 2.04800000E+03 1.26919150E+02 2.25248294E+02 2.17257828E+01 1.06076943E+02 1.89165096E+02 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 4 6 33 2 6 36 2 6 39 2 12 42 4 15 45 2 15 48 2 15 51 2 18 54 2 18 57 2 18 60 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 3 9 12 3 12 15 1 12 18 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 3 3 0 21 4 3 0 24 4 3 0 27 4 3 6 33 4 3 6 36 4 3 6 39 4 6 3 30 3 9 3 30 6 9 12 42 6 12 15 45 4 12 15 48 4 12 15 51 4 12 18 54 4 12 18 57 4 12 18 60 4 15 12 42 3 18 12 42 3 21 0 24 7 21 0 27 7 24 0 27 7 33 6 36 7 33 6 39 7 36 6 39 7 45 15 48 7 45 15 51 7 48 15 51 7 54 18 57 7 54 18 60 7 57 18 60 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 9 12 5 6 3 9 2 9 12 15 2 9 12 18 2 15 12 18 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 33 1 0 3 6 36 1 0 3 6 39 1 3 9 12 42 2 21 0 3 6 1 24 0 3 6 1 27 0 3 6 1 21 0 3 9 3 24 0 3 9 3 27 0 3 9 3 9 3 6 33 3 9 3 6 36 3 9 3 6 39 3 9 12 15 45 3 9 12 15 48 3 9 12 15 51 3 9 12 18 54 3 9 12 18 57 3 9 12 18 60 3 12 9 3 30 2 15 12 18 54 1 15 12 18 57 1 15 12 18 60 1 18 12 15 45 1 18 12 15 48 1 18 12 15 51 1 21 0 3 30 3 24 0 3 30 3 27 0 3 30 3 30 3 6 33 3 30 3 6 36 3 30 3 6 39 3 42 12 15 45 3 42 12 15 48 3 42 12 15 51 3 42 12 18 54 3 42 12 18 57 3 42 12 18 60 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 3 9 12 15 2 3 9 12 18 2 6 3 9 12 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 8 9 10 11 12 13 14 3 4 5 6 7 8 9 10 11 12 13 14 15 4 5 8 9 10 11 12 13 14 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 7 11 15 16 17 18 19 20 21 7 15 16 17 18 19 20 21 15 16 17 18 19 20 21 9 10 11 10 11 11 12 13 14 13 14 14 0 16 17 18 19 20 21 17 18 18 0 20 21 21 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 ss c3 c3 c3 hc hc hc h1 hc hc hc h1 hc hc hc hc hc hc %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 %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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.80000000E+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 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 9.60000000E-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 %FLAG IPOL %FORMAT(1I8) 0