%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:47 %FLAG TITLE %FORMAT(20a4) non-1-ene %FLAG POINTERS %FORMAT(10I8) 27 4 18 8 41 7 62 14 0 0 139 1 8 7 14 5 9 11 4 0 0 0 0 0 0 0 0 0 27 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -1.68374052E+00 -1.45596177E+00 -1.47782853E+00 -1.39400595E+00 -1.38307257E+00 -1.35756135E+00 -9.82181970E-01 -2.94654591E+00 -4.08543966E+00 5.94046980E-01 5.94046980E-01 5.94046980E-01 6.85158480E-01 6.85158480E-01 7.43469840E-01 7.43469840E-01 7.03380780E-01 7.03380780E-01 6.86980710E-01 6.86980710E-01 7.47114300E-01 7.47114300E-01 8.50981410E-01 8.50981410E-01 2.12836464E+00 2.00991969E+00 2.00991969E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 1 1 1 1 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 1.20100000E+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 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 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 13 13 12 11 8 5 4 3 2 3 2 3 2 3 2 3 2 3 2 2 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 3.28300000E+02 5.89700000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.50800000E+00 1.32400000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.35300000E+01 6.43300000E+01 4.56600000E+01 4.70300000E+01 5.00400000E+01 3.94300000E+01 3.80200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.94499575E+00 2.15408629E+00 2.04727209E+00 1.92841512E+00 2.11080210E+00 1.89106506E+00 2.05338075E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 0.00000000E+00 6.65000000E+00 1.15000000E+00 3.80000000E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 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 2.00000000E+00 0.00000000E+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 9.24822270E+05 8.19971662E+05 9.71708117E+04 8.61541883E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 6.55825601E+03 5.71629601E+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 1.18043746E+02 1.04660679E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 3 36 2 3 39 2 6 42 2 6 45 2 9 48 2 9 51 2 12 54 2 12 57 2 15 60 2 15 63 2 18 66 2 18 69 2 21 72 5 24 75 5 24 78 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 12 15 1 15 18 1 18 21 3 21 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 0 3 39 2 3 0 27 2 3 0 30 2 3 0 33 2 3 6 42 2 3 6 45 2 6 3 36 2 6 3 39 2 6 9 48 2 6 9 51 2 9 6 42 2 9 6 45 2 9 12 54 2 9 12 57 2 12 9 48 2 12 9 51 2 12 15 60 2 12 15 63 2 15 12 54 2 15 12 57 2 15 18 66 2 15 18 69 2 18 15 60 2 18 15 63 2 18 21 72 5 21 18 66 6 21 18 69 6 21 24 75 7 21 24 78 7 24 21 72 7 27 0 30 8 27 0 33 8 30 0 33 8 36 3 39 8 42 6 45 8 48 9 51 8 54 12 57 8 60 15 63 8 66 18 69 8 75 24 78 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 9 12 15 1 12 15 18 1 15 18 21 3 18 21 24 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 42 4 0 3 6 45 4 3 6 9 48 4 3 6 9 51 4 27 0 3 6 4 30 0 3 6 4 33 0 3 6 4 6 9 12 54 4 6 9 12 57 4 9 6 3 36 4 9 6 3 39 4 9 12 15 60 4 9 12 15 63 4 12 9 6 42 4 12 9 6 45 4 12 15 18 66 4 12 15 18 69 4 15 12 9 48 4 15 12 9 51 4 15 18 21 72 6 18 15 12 54 4 18 15 12 57 4 18 21 24 75 7 18 21 24 78 7 21 18 15 60 5 21 18 15 63 5 24 21 18 66 8 24 21 -18 66 9 24 21 18 69 8 24 21 -18 69 9 27 0 3 36 10 27 0 3 39 10 30 0 3 36 10 30 0 3 39 10 33 0 3 36 10 33 0 3 39 10 36 3 6 42 10 36 3 6 45 10 39 3 6 42 10 39 3 6 45 10 42 6 9 48 10 42 6 9 51 10 45 6 9 48 10 45 6 9 51 10 48 9 12 54 10 48 9 12 57 10 51 9 12 54 10 51 9 12 57 10 54 12 15 60 10 54 12 15 63 10 57 12 15 60 10 57 12 15 63 10 60 15 18 66 10 60 15 18 69 10 63 15 18 66 10 63 15 18 69 10 66 18 21 72 6 69 18 21 72 6 72 21 24 75 7 72 21 24 78 7 24 18 -21 -72 11 21 75 -24 -78 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 6 9 12 1 3 6 -9 12 2 3 6 -9 12 3 6 9 12 15 1 6 9 -12 15 2 6 9 -12 15 3 9 12 15 18 1 9 12 -15 18 2 9 12 -15 18 3 12 15 18 21 5 15 18 21 24 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 10 11 12 13 14 15 16 3 4 5 10 11 12 13 14 15 16 17 18 4 5 6 10 11 12 13 14 15 16 17 18 19 20 5 6 7 13 14 15 16 17 18 19 20 21 22 6 7 8 15 16 17 18 19 20 21 22 23 24 7 8 9 17 18 19 20 21 22 23 24 25 8 9 19 20 21 22 23 24 25 26 27 9 21 22 23 24 25 26 27 23 24 25 26 27 11 12 13 14 12 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 25 25 26 27 27 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 c3 c3 c3 c3 c2 c2 hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc 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 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 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 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 1.70000000E+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 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 7.20000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0