%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:07 %FLAG TITLE %FORMAT(20a4) (2R,5R)-5-isopropenyl-2-methyl- %FLAG POINTERS %FORMAT(10I8) 27 5 16 11 36 15 64 25 0 0 153 1 11 15 25 7 13 15 6 0 0 0 0 0 0 0 0 0 27 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 H1 C3 C4 C5 H2 C6 C7 O1 C8 C9 C10 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -1.53796212E+00 -2.95019037E+00 1.24458309E+00 -1.30653891E+00 -1.43227278E+00 -4.20935130E-01 1.08240462E+00 -3.22716933E+00 1.03466219E+01 -9.65781900E+00 -1.95343056E+00 -4.07997297E+00 -1.16258274E+00 7.98136740E-01 7.98136740E-01 7.98136740E-01 8.87426010E-01 8.87426010E-01 8.72848170E-01 8.72848170E-01 1.30289445E+00 1.30289445E+00 2.06823105E+00 2.06823105E+00 7.98136740E-01 7.98136740E-01 7.98136740E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 1 6 6 6 1 6 6 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 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 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 1 2 1 1 1 2 1 3 4 3 3 1 2 2 2 2 2 2 2 2 2 5 5 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 16 10 14 13 18 9 9 9 2 11 6 5 2 1 1 3 2 1 1 1 1 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %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 3.28300000E+02 6.48000000E+02 5.89700000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.50800000E+00 1.50800000E+00 1.21400000E+00 1.32400000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.63700000E+01 6.37900000E+01 6.32100000E+01 6.28200000E+01 6.80300000E+01 4.72000000E+01 6.35300000E+01 6.43300000E+01 6.27000000E+01 4.70300000E+01 5.00400000E+01 3.94300000E+01 3.80200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92073567E+00 1.92911325E+00 1.93085858E+00 2.02545547E+00 2.14867576E+00 1.91427794E+00 1.94499575E+00 2.15408629E+00 2.03365852E+00 1.92841512E+00 2.11080210E+00 1.89106506E+00 2.05338075E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 8.00000000E-01 8.00000000E-02 1.55555556E-01 0.00000000E+00 6.65000000E+00 1.15000000E+00 3.80000000E-01 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 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 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 9.24822270E+05 8.61541883E+04 8.19971662E+05 6.47841731E+05 5.44261042E+04 5.74393458E+05 3.79876399E+05 8.59947003E+04 6.55825601E+03 7.62451550E+04 4.77908183E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 5.99015525E+02 1.12529845E+02 5.31102864E+02 6.26720080E+02 1.11805549E+02 5.55666448E+02 5.64885984E+02 1.18043746E+02 2.00642027E+01 1.04660679E+02 1.03580945E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 39 2 0 42 2 0 45 2 3 6 2 9 48 2 9 51 2 12 54 2 12 57 2 15 18 2 21 60 2 21 63 2 33 66 7 33 69 7 36 72 2 36 75 2 36 78 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 24 3 3 9 1 9 12 1 12 15 1 15 21 1 15 30 4 21 24 3 24 27 5 30 33 6 30 36 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 0 39 1 3 0 42 1 3 0 45 1 3 9 48 1 3 9 51 1 6 3 24 6 6 3 9 1 9 12 54 1 9 12 57 1 12 9 48 1 12 9 51 1 12 15 18 1 15 12 54 1 15 12 57 1 15 21 60 1 15 21 63 1 18 15 21 1 18 15 30 10 24 21 60 6 24 21 63 6 30 33 66 11 30 33 69 11 30 36 72 10 30 36 75 10 30 36 78 10 39 0 42 12 39 0 45 12 42 0 45 12 48 9 51 12 54 12 57 12 60 21 63 12 66 33 69 13 72 36 75 12 72 36 78 12 75 36 78 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 24 2 0 3 9 3 3 24 21 4 3 24 27 5 3 9 12 3 9 3 24 2 9 12 15 3 12 15 21 3 12 15 30 7 15 21 24 2 15 30 33 8 15 30 36 9 21 15 30 7 21 24 27 5 33 30 36 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 48 5 0 3 9 51 5 3 24 21 60 1 3 24 21 63 1 3 9 12 54 5 3 9 12 57 5 39 0 3 6 6 42 0 3 6 6 45 0 3 6 6 6 3 24 21 1 6 3 24 27 7 6 3 -24 27 8 6 3 9 12 5 6 3 9 48 6 6 3 9 51 6 39 0 3 9 5 42 0 3 9 5 45 0 3 9 5 9 12 15 18 5 12 15 21 60 5 12 15 21 63 5 15 12 9 48 5 15 12 9 51 5 15 30 33 66 11 15 30 33 69 11 15 30 36 72 10 15 30 36 75 10 15 30 36 78 10 18 15 12 54 6 18 15 12 57 6 18 15 21 24 9 18 15 21 60 6 18 15 21 63 6 18 15 30 33 12 18 15 -30 33 13 18 15 30 36 10 21 15 12 54 5 21 15 12 57 5 39 0 3 24 9 42 0 3 24 9 45 0 3 24 9 24 3 9 48 9 24 3 9 51 9 27 24 21 60 7 27 24 -21 60 8 27 24 21 63 7 27 24 -21 63 8 30 15 12 54 9 30 15 12 57 9 30 15 21 60 9 30 15 21 63 9 33 30 36 72 12 33 30 -36 72 13 33 30 36 75 12 33 30 -36 75 13 33 30 36 78 12 33 30 -36 78 13 36 30 33 66 11 36 30 33 69 11 48 9 12 54 6 48 9 12 57 6 51 9 12 54 6 51 9 12 57 6 30 66 -33 -69 15 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 24 21 1 0 3 24 27 1 0 3 9 12 2 0 3 -9 12 3 0 3 -9 12 4 3 24 21 15 1 3 9 -12 15 2 3 9 -12 15 3 3 9 -12 15 4 9 3 24 21 1 9 3 24 27 1 9 12 -15 21 2 9 12 -15 21 3 9 12 -15 21 4 9 12 15 30 9 12 9 3 24 9 12 15 -21 24 9 12 15 30 33 10 12 15 30 36 10 15 21 24 27 1 21 15 30 33 10 21 15 30 36 10 24 21 15 30 9 3 21 -24 -27 14 33 15 -30 -36 15 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 8 9 10 14 15 16 17 18 3 4 5 6 8 9 10 14 15 16 17 18 19 20 21 22 4 5 8 9 10 14 15 16 17 18 5 6 7 8 9 10 11 14 15 16 17 18 19 20 6 7 8 9 11 12 13 17 18 19 20 21 22 7 8 9 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 8 9 11 12 13 19 20 21 22 9 10 11 12 13 19 20 21 22 10 11 14 15 16 17 18 21 22 21 22 12 13 19 20 21 22 23 24 25 26 27 13 23 24 25 26 27 23 24 25 26 27 15 16 16 0 18 19 20 19 20 20 0 22 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 c3 hc c3 c3 c3 hc c3 c o c2 c2 c3 hc hc hc hc hc hc hc hc hc 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 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+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 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 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-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