%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:25 %FLAG TITLE %FORMAT(20a4) [(Z)-(2-methyl-2-methylsulfanyl %FLAG POINTERS %FORMAT(10I8) 26 10 14 11 28 14 36 13 0 0 117 1 11 14 13 13 21 10 12 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 N1 O1 C5 O2 N2 C6 S1 C7 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.69649613E+00 -4.44624120E-01 -1.69649613E+00 6.98460759E+00 -6.62198382E+00 -4.63575312E+00 1.39145483E+01 -9.58675203E+00 -1.02992440E+01 1.69285167E+00 -5.67806868E+00 -5.37557850E-01 9.05648310E-01 9.05648310E-01 9.05648310E-01 9.05648310E-01 9.05648310E-01 9.05648310E-01 1.05871563E+00 5.98784778E+00 8.72848170E-01 8.72848170E-01 8.72848170E-01 1.16987166E+00 1.16987166E+00 1.16987166E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 7 8 6 8 7 6 16 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 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.20100000E+01 3.20600000E+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 3 4 2 5 3 1 6 1 7 7 7 7 7 7 8 9 10 10 10 10 10 10 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 16 11 12 6 6 7 3 5 4 11 3 2 1 1 2 1 1 1 3 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 2 3 5 8 12 17 23 30 38 47 4 5 6 9 13 18 24 31 39 48 7 8 9 10 14 19 25 32 40 49 11 12 13 14 15 20 26 33 41 50 16 17 18 19 20 21 27 34 42 51 22 23 24 25 26 27 28 35 43 52 29 30 31 32 33 34 35 36 44 53 37 38 39 40 41 42 43 44 45 54 46 47 48 49 50 51 52 53 54 55 %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 3.28300000E+02 2.25800000E+02 5.81100000E+02 3.48600000E+02 4.00500000E+02 4.11300000E+02 6.48000000E+02 4.78200000E+02 3.30600000E+02 4.10200000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.50800000E+00 1.82100000E+00 1.28800000E+00 1.08400000E+00 1.40600000E+00 1.34300000E+00 1.21400000E+00 1.34500000E+00 1.46000000E+00 1.00900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 6.35300000E+01 6.11000000E+01 4.63700000E+01 6.64700000E+01 4.53000000E+01 6.06300000E+01 6.36200000E+01 7.18300000E+01 5.24000000E+01 6.69500000E+01 7.59300000E+01 7.66800000E+01 6.39200000E+01 4.92100000E+01 7.58300000E+01 4.98200000E+01 4.60400000E+01 4.24000000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.94499575E+00 1.96681238E+00 1.92073567E+00 2.15583162E+00 2.08130603E+00 1.74393374E+00 1.83207290E+00 1.92876418E+00 2.10643878E+00 1.95616586E+00 2.15251549E+00 1.90729662E+00 2.11795796E+00 2.06751792E+00 2.12982620E+00 1.90799476E+00 2.03819637E+00 1.90834382E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 0.00000000E+00 3.33333333E-01 4.15000000E+00 1.55555556E-01 3.00000000E+00 2.70000000E+00 2.50000000E+00 2.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 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 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 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 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 9.24822270E+05 8.19971662E+05 9.95480466E+05 8.82619071E+05 9.44293233E+05 6.28541240E+05 5.57281136E+05 5.89818288E+05 3.61397723E+05 6.47841731E+05 5.74393458E+05 6.06829342E+05 3.70622491E+05 3.79876399E+05 2.09861767E+06 1.86068943E+06 2.01562190E+06 1.28707992E+06 1.32911052E+06 4.19430400E+06 9.71708117E+04 8.61541883E+04 8.96776989E+04 5.33379252E+04 5.44261042E+04 2.02461849E+05 7.51607703E+03 7.18621074E+04 6.37148278E+04 6.58473870E+04 3.86654993E+04 3.93690817E+04 1.50848032E+05 5.34045360E+03 3.76169105E+03 2.56678134E+03 2.27577561E+03 2.12601181E+03 1.03954408E+03 1.02595236E+03 5.97860700E+03 1.07193646E+02 6.63368273E+01 1.39982777E-01 6.78771368E+04 6.01816484E+04 6.20665997E+04 3.63097246E+04 3.69471530E+04 1.42791446E+05 4.98586848E+03 3.50301067E+03 5.94667300E+01 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 7.36907417E+02 6.53361429E+02 8.01323529E+02 5.85549272E+02 5.19163331E+02 6.33305958E+02 4.95732238E+02 6.26720080E+02 5.55666448E+02 6.77220874E+02 5.29252520E+02 5.64885984E+02 1.17824605E+03 1.04466382E+03 1.28923404E+03 1.03022002E+03 1.10369829E+03 2.04800000E+03 1.26919150E+02 1.12529845E+02 1.36131731E+02 1.04986921E+02 1.11805549E+02 2.25248294E+02 2.17257828E+01 1.07908863E+02 9.56748258E+01 1.15327881E+02 8.83744760E+01 9.40124296E+01 1.92224012E+02 1.81057616E+01 1.50233639E+01 2.06278363E+01 1.82891803E+01 2.09604198E+01 1.46567808E+01 1.53505284E+01 3.87070358E+01 2.59456373E+00 2.01792524E+00 9.37598976E-02 1.06076943E+02 9.40505980E+01 1.13252061E+02 8.66220817E+01 9.21192136E+01 1.89165096E+02 1.76949863E+01 1.46638650E+01 1.93248820E+00 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 0 39 2 0 42 2 6 45 2 6 48 2 6 51 2 9 54 6 24 57 12 27 60 13 27 63 13 27 66 13 33 69 13 33 72 13 33 75 13 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 3 3 30 4 9 12 5 12 15 7 15 18 8 18 21 9 18 24 10 24 27 11 30 33 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 36 4 3 0 39 4 3 0 42 4 3 6 45 4 3 6 48 4 3 6 51 4 3 9 54 6 12 9 54 10 18 24 57 15 24 27 60 17 24 27 63 17 24 27 66 17 27 24 57 18 30 33 69 19 30 33 72 19 30 33 75 19 36 0 39 20 36 0 42 20 39 0 42 20 45 6 48 20 45 6 51 20 48 6 51 20 60 27 63 21 60 27 66 21 63 27 66 21 69 33 72 21 69 33 75 21 72 33 75 21 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 0 3 30 3 3 9 12 5 3 30 33 7 6 3 9 2 6 3 30 3 9 3 30 8 9 12 15 9 12 15 18 11 15 18 21 12 15 18 24 13 18 24 27 14 21 18 24 16 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 45 1 0 3 6 48 1 0 3 6 51 1 0 3 9 54 2 3 30 33 69 3 3 30 33 72 3 3 30 33 75 3 36 0 3 6 1 39 0 3 6 1 42 0 3 6 1 6 3 9 54 2 36 0 3 9 5 39 0 3 9 5 42 0 3 9 5 9 3 6 45 5 9 3 6 48 5 9 3 6 51 5 15 12 9 54 4 15 18 24 57 8 18 24 27 60 2 18 24 27 63 2 18 24 27 66 2 21 18 24 57 9 21 18 -24 57 8 36 0 3 30 5 39 0 3 30 5 42 0 3 30 5 30 3 6 45 5 30 3 6 48 5 30 3 6 51 5 30 3 9 54 2 57 24 27 60 2 57 24 27 63 2 57 24 27 66 2 3 54 -9 -12 10 18 27 -24 -57 10 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 0 3 30 33 3 3 9 12 15 4 6 3 9 12 2 6 3 30 33 3 9 3 30 33 3 9 12 15 18 6 12 9 3 30 2 12 15 18 21 7 12 15 18 24 7 15 18 24 27 8 21 18 24 27 8 24 21 -18 -15 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 11 12 13 14 15 16 17 18 19 3 4 5 6 11 12 13 14 15 16 17 18 19 24 25 26 4 5 11 12 13 14 15 16 17 18 19 5 6 7 11 12 13 14 15 16 17 18 19 6 7 8 9 11 19 7 8 9 10 19 20 8 9 10 20 21 22 23 9 10 20 10 20 21 22 23 20 21 22 23 12 13 14 15 16 17 18 19 24 25 26 24 25 26 14 15 15 0 17 18 18 0 0 21 22 23 22 23 23 0 25 26 26 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 c2 n2 os c o n c3 ss c3 hc hc hc hc hc hc h4 hn 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 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 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 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 1.70000000E+00 1.55000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.80000000E+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 7.20000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 9.60000000E-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