%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:58 %FLAG TITLE %FORMAT(20a4) (2Z)-3,7-dimethylocta-2,6-dien- %FLAG POINTERS %FORMAT(10I8) 29 7 18 10 38 11 62 15 0 0 138 1 10 11 15 8 13 9 7 0 0 0 0 0 0 0 0 0 29 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 C9 C10 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -1.11156030E+00 -2.03178645E+00 -3.23992494E+00 -7.61692140E-01 -8.23647960E-01 -1.74751857E+00 -3.17979135E+00 2.98299051E+00 -1.08823576E+01 -1.18627173E+00 -1.11156030E+00 7.43469840E-01 7.43469840E-01 7.43469840E-01 2.14658694E+00 8.67381480E-01 8.67381480E-01 9.00181620E-01 9.00181620E-01 2.42538813E+00 4.77424260E-01 4.77424260E-01 7.23789756E+00 7.79914440E-01 7.79914440E-01 7.79914440E-01 7.43469840E-01 7.43469840E-01 7.43469840E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 8 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 1.60000000E+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 2 2 1 1 2 2 1 3 1 1 4 4 4 5 4 4 4 4 5 6 6 7 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 13 15 10 13 14 12 6 4 6 7 2 1 1 2 3 2 1 1 2 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %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 3.14100000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.09200000E+00 1.32400000E+00 1.08700000E+00 1.53500000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.43300000E+01 6.27000000E+01 4.70300000E+01 5.00400000E+01 6.35300000E+01 4.56600000E+01 4.63700000E+01 6.81800000E+01 4.70300000E+01 4.70900000E+01 5.09700000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.15408629E+00 2.03365852E+00 1.92841512E+00 2.11080210E+00 1.94499575E+00 2.04727209E+00 1.92073567E+00 1.92352819E+00 1.92789152E+00 1.88774893E+00 1.91776860E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.90000000E+00 6.65000000E+00 0.00000000E+00 1.15000000E+00 3.80000000E-01 1.55555556E-01 1.66666667E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+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 3.14159400E+00 0.00000000E+00 0.00000000E+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 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 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 7.91544157E+05 7.01803794E+05 5.81803229E+05 9.71708117E+04 8.61541883E+04 6.82786631E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 6.00750218E+04 6.55825601E+03 5.71629601E+03 6.78771368E+04 6.01816484E+04 4.66922514E+04 4.98586848E+03 4.33325458E+03 3.25969625E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 6.93079947E+02 6.14502845E+02 6.99746810E+02 1.26919150E+02 1.12529845E+02 1.25287818E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 1.16187983E+02 2.00642027E+01 1.85196588E+01 1.06076943E+02 9.40505980E+01 1.03606917E+02 1.76949863E+01 1.63092814E+01 1.43076527E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 0 36 2 0 39 2 6 42 4 9 45 2 9 48 2 12 51 2 12 54 2 18 57 4 21 60 7 21 63 7 24 66 8 27 69 2 27 72 2 27 75 2 30 78 2 30 81 2 30 84 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 3 30 1 6 9 1 9 12 5 12 15 1 15 18 3 15 27 1 18 21 1 21 24 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 33 3 3 0 36 3 3 0 39 3 3 6 42 4 3 30 78 3 3 30 81 3 3 30 84 3 6 9 45 3 6 9 48 3 9 6 42 6 9 12 51 7 9 12 54 7 12 9 45 7 12 9 48 7 15 12 51 3 15 12 54 3 15 18 57 4 15 27 69 3 15 27 72 3 15 27 75 3 18 21 60 9 18 21 63 9 21 18 57 6 21 24 66 10 24 21 60 11 24 21 63 11 33 0 36 12 33 0 39 12 36 0 39 12 45 9 48 12 51 12 54 12 60 21 63 13 69 27 72 12 69 27 75 12 72 27 75 12 78 30 81 12 78 30 84 12 81 30 84 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 30 2 3 6 9 1 6 3 30 1 6 9 12 5 9 12 15 5 12 15 18 1 12 15 27 2 15 18 21 1 18 15 27 1 18 21 24 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 42 2 0 3 30 78 3 0 3 30 81 3 0 3 30 84 3 3 6 9 45 4 3 6 -9 45 5 3 6 9 48 4 3 6 -9 48 5 33 0 3 6 4 33 0 -3 6 5 36 0 3 6 4 36 0 -3 6 5 39 0 3 6 4 39 0 -3 6 5 6 3 30 78 4 6 3 -30 78 5 6 3 30 81 4 6 3 -30 81 5 6 3 30 84 4 6 3 -30 84 5 6 9 12 51 6 6 9 12 54 6 12 9 6 42 3 12 15 18 57 2 12 15 27 69 3 12 15 27 72 3 12 15 27 75 3 15 12 9 45 6 15 12 9 48 6 15 18 21 60 3 15 18 21 63 3 18 15 12 51 4 18 15 -12 51 5 18 15 12 54 4 18 15 -12 54 5 18 15 27 69 4 18 15 -27 69 5 18 15 27 72 4 18 15 -27 72 5 18 15 27 75 4 18 15 -27 75 5 18 21 24 66 7 24 21 18 57 3 27 15 12 51 3 27 15 12 54 3 27 15 18 57 2 33 0 3 30 3 36 0 3 30 3 39 0 3 30 3 30 3 6 42 2 42 6 9 45 3 42 6 9 48 3 45 9 12 51 8 45 9 12 54 8 48 9 12 51 8 48 9 12 54 8 57 18 21 60 3 57 18 21 63 3 60 21 24 66 7 63 21 24 66 7 3 9 -6 -42 9 15 21 -18 -57 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 3 6 9 12 3 6 9 12 15 6 9 6 3 30 1 9 6 -3 30 2 9 12 15 18 3 9 12 15 27 3 12 15 18 21 1 12 15 -18 21 2 15 18 21 24 3 21 18 15 27 1 21 18 -15 27 2 6 0 -3 -30 9 18 12 -15 -27 9 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 11 12 13 14 15 27 28 29 3 4 5 11 12 13 14 15 16 17 27 28 29 4 5 6 11 12 13 14 15 16 17 18 19 27 28 29 5 6 7 10 11 15 16 17 18 19 6 7 8 10 15 16 17 18 19 20 24 25 26 7 8 9 10 16 17 18 19 20 21 22 24 25 26 8 9 10 18 19 20 21 22 23 24 25 26 9 10 20 21 22 23 20 21 22 23 18 19 20 24 25 26 12 13 14 15 27 28 29 13 14 14 0 16 17 17 18 19 18 19 19 0 21 22 22 23 23 0 25 26 26 0 28 29 29 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 c3 c2 c2 c3 oh c3 c3 hc hc hc ha hc hc hc hc ha h1 h1 ho 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 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 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 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 1.50000000E+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 8.00000000E-01 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 8.50000000E-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