%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:12 %FLAG TITLE %FORMAT(20a4) (4S)-4-isopropenylcyclohexene-1 %FLAG POINTERS %FORMAT(10I8) 25 6 14 11 31 14 58 20 0 0 135 1 11 14 20 10 20 14 8 0 0 0 0 0 0 0 0 0 25 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 H1 C5 C6 C7 C8 C9 C10 O1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.18991619E+00 -1.97347509E+00 -4.03806168E+00 -5.41202310E-01 1.00222650E+00 -1.31018337E+00 -6.74225100E-01 -3.91232781E+00 -1.78396317E+00 -1.01133765E+00 1.02901328E+01 -9.60315210E+00 7.83558900E-01 7.83558900E-01 7.83558900E-01 2.07551997E+00 2.07551997E+00 8.67381480E-01 8.67381480E-01 1.12796037E+00 1.12796037E+00 2.25045405E+00 1.09698246E+00 1.09698246E+00 -1.91334150E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 1 6 6 6 6 6 6 8 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 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 1 3 1 1 2 2 1 2 4 3 3 3 5 5 3 3 3 3 5 3 3 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 16 9 18 8 11 11 12 9 6 5 1 2 1 1 1 1 3 2 1 1 2 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) 3.28300000E+02 3.37300000E+02 5.89700000E+02 3.44300000E+02 3.03100000E+02 3.31300000E+02 5.60500000E+02 3.63800000E+02 6.48000000E+02 3.10500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.09200000E+00 1.32400000E+00 1.08700000E+00 1.53500000E+00 1.50500000E+00 1.33900000E+00 1.47400000E+00 1.21400000E+00 1.11230000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.43300000E+01 6.27000000E+01 4.70300000E+01 5.00400000E+01 6.35300000E+01 4.63700000E+01 6.32100000E+01 6.37000000E+01 6.43000000E+01 6.33500000E+01 4.70000000E+01 6.41700000E+01 4.95700000E+01 6.92700000E+01 4.69300000E+01 6.58200000E+01 4.56600000E+01 5.42800000E+01 3.94300000E+01 3.80200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.15408629E+00 2.03365852E+00 1.92841512E+00 2.11080210E+00 1.94499575E+00 1.92073567E+00 1.93085858E+00 1.93836350E+00 2.14483604E+00 2.04063984E+00 1.93696723E+00 2.14815216E+00 2.11516543E+00 2.14535964E+00 2.00503510E+00 2.10172639E+00 2.04727209E+00 2.11062757E+00 1.89106506E+00 2.05338075E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 6.65000000E+00 0.00000000E+00 1.55555556E-01 1.15000000E+00 3.80000000E-01 1.60000000E-01 1.50000000E-01 0.00000000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01 2.17500000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 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 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 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.71708117E+04 8.61541883E+04 7.51607703E+03 6.47841731E+05 5.74393458E+05 5.44261042E+04 3.79876399E+05 8.59947003E+04 7.62451550E+04 6.55825601E+03 4.77908183E+04 5.71629601E+03 7.18621074E+04 6.37148278E+04 5.34045360E+03 3.93690817E+04 4.64559155E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 1.26919150E+02 1.12529845E+02 2.17257828E+01 6.26720080E+02 5.55666448E+02 1.11805549E+02 5.64885984E+02 1.18043746E+02 1.04660679E+02 2.00642027E+01 1.03580945E+02 1.85196588E+01 1.07908863E+02 9.56748258E+01 1.81057616E+01 9.40124296E+01 1.66953734E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 0 39 2 0 42 2 6 45 4 6 48 4 9 12 2 15 51 2 15 54 2 18 57 2 18 60 2 24 63 4 27 66 2 27 69 2 30 72 10 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 3 9 1 9 27 5 9 15 5 15 18 5 18 21 6 21 24 7 21 30 8 24 27 1 30 33 9 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 36 3 3 0 39 3 3 0 42 3 3 6 45 4 3 6 48 4 3 9 12 3 9 27 66 6 9 27 69 6 9 15 51 6 9 15 54 6 12 9 27 6 12 9 15 6 15 18 57 6 15 18 60 6 18 15 51 6 18 15 54 6 21 18 57 11 21 18 60 11 21 24 63 13 21 30 72 15 24 27 66 3 24 27 69 3 27 24 63 17 33 30 72 18 36 0 39 19 36 0 42 19 39 0 42 19 45 6 48 20 51 15 54 19 57 18 60 19 66 27 69 19 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 9 27 5 3 9 15 5 6 3 9 1 9 27 24 5 9 15 18 7 15 9 27 7 15 18 21 8 18 21 24 9 18 21 30 10 21 24 27 12 21 30 33 14 24 21 30 16 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 45 1 0 3 6 48 1 0 3 9 12 2 3 9 27 66 3 3 9 27 69 3 3 9 15 51 3 3 9 15 54 3 36 0 3 6 4 36 0 -3 6 5 39 0 3 6 4 39 0 -3 6 5 42 0 3 6 4 42 0 -3 6 5 6 3 9 12 4 6 3 -9 12 5 36 0 3 9 2 39 0 3 9 2 42 0 3 9 2 9 3 6 45 1 9 3 6 48 1 9 27 24 63 2 9 15 18 57 6 9 15 18 60 6 12 9 27 24 3 12 9 27 66 7 12 9 27 69 7 12 9 15 18 6 12 9 15 51 7 12 9 15 54 7 15 9 27 66 6 15 9 27 69 6 18 21 24 63 1 18 21 30 72 12 21 18 15 51 3 21 18 15 54 3 21 24 27 66 2 21 24 27 69 2 24 21 18 57 4 24 21 -18 57 5 24 21 18 60 4 24 21 -18 60 5 24 21 30 72 12 27 9 15 51 6 27 9 15 54 6 30 21 18 57 4 30 21 -18 57 5 30 21 18 60 4 30 21 -18 60 5 30 21 24 63 1 51 15 18 57 7 51 15 18 60 7 54 15 18 57 7 54 15 18 60 7 63 24 27 66 2 63 24 27 69 2 3 45 -6 -48 13 27 21 -24 -63 13 21 72 -30 -33 14 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 27 2 0 3 9 15 2 3 9 27 24 3 3 9 15 18 3 6 3 9 27 2 6 3 9 15 2 9 27 24 21 2 9 15 -18 21 3 15 9 27 24 3 15 18 -21 24 8 15 18 21 30 8 18 15 9 27 9 18 15 -9 27 10 18 15 -9 27 11 18 21 -24 27 1 18 21 30 33 12 24 21 30 33 12 27 24 21 30 1 6 0 -3 -9 13 30 24 -21 -18 13 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 10 13 14 15 16 17 3 4 5 6 7 9 10 13 14 15 16 17 18 19 23 24 4 5 6 10 13 14 15 16 17 5 6 7 8 9 10 13 14 15 16 17 18 19 20 21 22 23 24 6 7 9 10 18 19 23 24 7 8 9 10 11 18 19 20 21 23 24 8 9 10 11 12 18 19 20 21 22 25 9 10 11 12 18 19 20 21 22 23 24 25 10 11 12 20 21 22 23 24 25 11 18 19 22 23 24 12 20 21 22 25 25 14 15 15 0 17 0 19 20 21 20 21 21 0 23 24 24 0 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 c2 c2 c3 hc c3 c3 ce c2 c3 c o hc hc hc ha ha hc hc hc hc ha hc hc h4 %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 %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 %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 %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 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 8.50000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0