%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:58 %FLAG TITLE %FORMAT(20a4) (1S,5R)-5-isopropenyl-2-methyl- %FLAG POINTERS %FORMAT(10I8) 27 7 16 11 34 15 65 23 0 0 147 1 11 15 23 8 16 15 7 0 0 0 0 0 0 0 0 0 27 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 H1 C6 C7 H2 O1 C8 C9 C10 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -1.03320441E+00 -1.98440847E+00 -2.83538988E+00 -7.74447750E-01 -4.81068720E-01 1.19902734E+00 -1.86960798E+00 3.28730292E+00 6.23202660E-01 -1.08131128E+01 -1.97347509E+00 -4.11641757E+00 -1.15893828E+00 8.10892350E-01 8.10892350E-01 8.10892350E-01 2.23769844E+00 9.54848520E-01 9.54848520E-01 8.67381480E-01 8.67381480E-01 7.23060864E+00 2.05000875E+00 2.05000875E+00 7.61692140E-01 7.61692140E-01 7.61692140E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 1 6 6 1 8 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 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.60000000E+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 2 2 1 1 3 1 1 4 5 2 2 1 3 3 3 6 3 3 3 3 7 6 6 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 16 14 12 18 9 11 10 4 3 11 6 5 2 1 1 2 1 1 1 1 1 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 3.35900000E+02 3.14100000E+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 1.09300000E+00 1.42600000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.27000000E+01 6.43300000E+01 4.70300000E+01 6.35300000E+01 4.70300000E+01 6.81800000E+01 5.00400000E+01 4.56600000E+01 4.63700000E+01 6.32100000E+01 4.63600000E+01 6.77200000E+01 4.70900000E+01 5.09700000E+01 3.94300000E+01 3.80200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.03365852E+00 2.15408629E+00 1.92841512E+00 1.94499575E+00 1.92789152E+00 1.92352819E+00 2.11080210E+00 2.04727209E+00 1.92073567E+00 1.93085858E+00 1.92108473E+00 1.90991462E+00 1.88774893E+00 1.91776860E+00 1.89106506E+00 2.05338075E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.90000000E+00 6.65000000E+00 1.55555556E-01 1.66666667E-01 1.15000000E+00 3.80000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 2.50000000E-01 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 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 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 9.71708117E+04 8.61541883E+04 7.51607703E+03 6.78771368E+04 6.01816484E+04 4.98586848E+03 3.25969625E+03 7.91544157E+05 7.01803794E+05 6.82786631E+04 4.66922514E+04 5.81803229E+05 8.59947003E+04 7.62451550E+04 6.55825601E+03 4.33325458E+03 6.00750218E+04 5.71629601E+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 1.26919150E+02 1.12529845E+02 2.17257828E+01 1.06076943E+02 9.40505980E+01 1.76949863E+01 1.43076527E+01 6.93079947E+02 6.14502845E+02 1.25287818E+02 1.03606917E+02 6.99746810E+02 1.18043746E+02 1.04660679E+02 2.00642027E+01 1.63092814E+01 1.16187983E+02 1.85196588E+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 39 2 0 42 2 0 45 2 6 48 4 9 51 2 9 54 2 12 15 2 18 57 2 18 60 2 21 24 6 27 63 8 33 66 4 33 69 4 36 72 2 36 75 2 36 78 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 21 1 3 6 3 6 9 1 9 12 5 12 18 5 12 30 1 18 21 5 21 27 7 30 33 3 30 36 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 39 3 3 0 42 3 3 0 45 3 3 21 24 5 3 6 48 7 6 9 51 3 6 9 54 3 9 6 48 8 9 12 15 9 12 9 51 9 12 9 54 9 12 18 57 9 12 18 60 9 15 12 18 9 15 12 30 3 18 21 24 11 21 18 57 9 21 18 60 9 21 27 63 13 24 21 27 14 30 33 66 7 30 33 69 7 30 36 72 3 30 36 75 3 30 36 78 3 39 0 42 15 39 0 45 15 42 0 45 15 51 9 54 15 57 18 60 15 66 33 69 16 72 36 75 15 72 36 78 15 75 36 78 15 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 21 1 0 3 6 2 3 21 18 4 3 21 27 6 3 6 9 2 6 3 21 2 6 9 12 4 9 12 18 10 9 12 30 4 12 18 21 10 12 30 33 2 12 30 36 1 18 12 30 4 18 21 27 12 33 30 36 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 21 24 1 0 3 6 48 3 3 21 18 57 4 3 21 18 60 4 3 21 27 63 5 3 6 9 51 6 3 6 -9 51 7 3 6 9 54 6 3 6 -9 54 7 39 0 3 6 6 39 0 -3 6 7 42 0 3 6 6 42 0 -3 6 7 45 0 3 6 6 45 0 -3 6 7 6 3 21 24 1 6 9 12 15 4 9 12 18 57 11 9 12 18 60 11 12 9 6 48 1 12 18 21 24 4 12 30 33 66 3 12 30 33 69 3 12 30 36 72 1 12 30 36 75 1 12 30 36 78 1 15 12 9 51 12 15 12 9 54 12 15 12 18 21 11 15 12 18 57 12 15 12 18 60 12 15 12 30 33 6 15 12 -30 33 7 15 12 30 36 1 18 12 9 51 11 18 12 9 54 11 18 21 27 63 13 18 21 -27 63 11 39 0 3 21 1 42 0 3 21 1 45 0 3 21 1 21 3 6 48 3 24 21 18 57 4 24 21 18 60 4 24 21 27 63 5 27 21 18 57 13 27 21 -18 57 14 27 21 18 60 13 27 21 -18 60 14 30 12 9 51 4 30 12 9 54 4 30 12 18 57 4 30 12 18 60 4 33 30 36 72 6 33 30 -36 72 7 33 30 36 75 6 33 30 -36 75 7 33 30 36 78 6 33 30 -36 78 7 36 30 33 66 3 36 30 33 69 3 48 6 9 51 1 48 6 9 54 1 3 9 -6 -48 15 30 66 -33 -69 15 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 21 18 1 0 3 21 27 1 0 3 6 9 2 0 3 -6 9 3 3 21 18 12 4 3 6 -9 12 1 6 3 21 18 1 6 3 21 27 1 6 9 -12 18 4 6 9 12 30 4 9 6 3 21 2 9 6 -3 21 3 9 12 -18 21 8 9 12 -18 21 9 9 12 -18 21 10 9 12 30 33 1 9 12 30 36 1 12 18 21 27 4 18 12 30 33 1 18 12 30 36 1 21 18 12 30 4 6 0 -3 -21 15 33 12 -30 -36 15 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 7 8 9 10 14 15 16 17 3 4 5 7 8 9 10 14 15 16 17 18 19 20 21 22 4 5 6 7 8 9 10 11 14 15 16 17 18 19 5 6 7 8 11 12 13 17 18 19 20 21 6 7 8 9 10 11 12 13 17 18 19 20 21 23 24 25 26 27 7 8 11 12 13 18 19 20 21 8 9 10 11 12 13 18 19 20 21 22 9 10 11 14 15 16 17 20 21 22 10 20 21 22 20 21 22 12 13 18 19 20 21 23 24 25 26 27 13 23 24 25 26 27 23 24 25 26 27 15 16 16 0 18 19 19 0 21 0 0 24 0 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 c2 c2 c3 c3 hc c3 c3 h1 oh c2 c2 c3 hc hc hc ha hc hc hc hc ho ha ha 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 %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 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+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 8.00000000E-01 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 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-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