%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:08 %FLAG TITLE %FORMAT(20a4) (2S,5R)-2-isopropyl-5-methyl-cy %FLAG POINTERS %FORMAT(10I8) 29 4 18 11 42 15 70 30 0 0 172 1 11 15 30 4 7 10 4 0 0 0 0 0 0 0 0 0 29 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 H1 C3 C4 C5 H2 C6 O1 C7 C8 C9 C10 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -1.64729592E+00 -1.08787131E+00 9.80359740E-01 -1.49422860E+00 -1.31929452E+00 -2.84085657E+00 1.27920546E+00 1.04158667E+01 -9.70701921E+00 -3.25996947E+00 -1.06053786E+00 -1.70196282E+00 -1.70196282E+00 6.81514020E-01 6.81514020E-01 6.81514020E-01 8.20003500E-01 8.20003500E-01 9.16581690E-01 9.16581690E-01 1.23547194E+00 1.23547194E+00 1.16440497E+00 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 1 6 6 6 1 6 8 6 6 6 6 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 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 1 1 1 2 3 4 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 16 11 15 13 20 9 10 4 8 11 8 7 2 1 1 3 2 1 1 1 1 6 2 1 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 6.48000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.50800000E+00 1.21400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.63700000E+01 6.32100000E+01 6.37900000E+01 6.80300000E+01 6.28200000E+01 4.72000000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92073567E+00 1.93085858E+00 1.92911325E+00 2.14867576E+00 2.02545547E+00 1.91427794E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 0.00000000E+00 1.50000000E-01 8.00000000E-01 8.00000000E-02 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 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 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 9.71708117E+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 %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 %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 27 60 2 27 63 2 30 66 2 33 69 2 33 72 2 33 75 2 36 78 2 36 81 2 36 84 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 27 1 3 9 1 9 12 1 12 15 1 15 21 3 15 30 1 21 24 4 21 27 3 30 33 1 30 36 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 0 39 1 3 0 42 1 3 0 45 1 3 27 60 1 3 27 63 1 3 9 48 1 3 9 51 1 6 3 27 1 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 30 66 1 18 15 21 6 18 15 30 1 21 27 60 6 21 27 63 6 30 33 69 1 30 33 72 1 30 33 75 1 30 36 78 1 30 36 81 1 30 36 84 1 33 30 66 1 36 30 66 1 39 0 42 7 39 0 45 7 42 0 45 7 48 9 51 7 54 12 57 7 60 27 63 7 69 33 72 7 69 33 75 7 72 33 75 7 78 36 81 7 78 36 84 7 81 36 84 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 27 2 0 3 9 2 3 27 21 3 3 9 12 2 9 3 27 2 9 12 15 2 12 15 21 3 12 15 30 2 15 21 24 4 15 21 27 5 15 30 33 2 15 30 36 2 21 15 30 3 24 21 27 4 33 30 36 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 27 60 2 0 3 27 63 2 0 3 9 48 2 0 3 9 51 2 3 9 12 54 2 3 9 12 57 2 39 0 3 6 7 42 0 3 6 7 45 0 3 6 7 6 3 27 21 1 6 3 27 60 7 6 3 27 63 7 6 3 9 12 2 6 3 9 48 7 6 3 9 51 7 39 0 3 9 2 42 0 3 9 2 45 0 3 9 2 9 3 27 60 2 9 3 27 63 2 9 12 15 18 2 12 15 30 66 2 15 12 9 48 2 15 12 9 51 2 15 21 27 60 6 15 21 27 63 6 15 30 33 69 2 15 30 33 72 2 15 30 33 75 2 15 30 36 78 2 15 30 36 81 2 15 30 36 84 2 18 15 12 54 7 18 15 12 57 7 18 15 21 24 8 18 15 -21 24 9 18 15 21 27 6 18 15 30 33 2 18 15 30 36 2 18 15 30 66 7 21 15 12 54 1 21 15 12 57 1 21 15 30 66 1 24 21 27 60 8 24 21 -27 60 9 24 21 27 63 8 24 21 -27 63 9 39 0 3 27 2 42 0 3 27 2 45 0 3 27 2 27 3 9 48 2 27 3 9 51 2 30 15 12 54 2 30 15 12 57 2 33 30 36 78 2 33 30 36 81 2 33 30 36 84 2 36 30 33 69 2 36 30 33 72 2 36 30 33 75 2 48 9 12 54 7 48 9 12 57 7 51 9 12 54 7 51 9 12 57 7 66 30 33 69 7 66 30 33 72 7 66 30 33 75 7 66 30 36 78 7 66 30 36 81 7 66 30 36 84 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 27 21 1 0 3 9 12 3 0 3 -9 12 4 0 3 -9 12 5 3 27 21 15 6 3 27 21 24 6 3 9 -12 15 3 3 9 -12 15 4 3 9 -12 15 5 9 3 27 21 1 9 12 -15 21 1 9 12 15 30 3 9 12 -15 30 4 9 12 -15 30 5 12 9 3 27 3 12 9 -3 27 4 12 9 -3 27 5 12 15 21 24 6 12 15 -21 27 6 12 15 30 33 3 12 15 -30 33 4 12 15 -30 33 5 12 15 30 36 3 12 15 -30 36 4 12 15 -30 36 5 21 15 30 33 1 21 15 30 36 1 24 21 15 30 6 27 21 15 30 6 15 27 -21 -24 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 8 10 14 15 16 17 18 21 22 3 4 5 6 8 9 10 14 15 16 17 18 19 20 21 22 4 5 8 10 14 15 16 17 18 21 22 5 6 7 8 10 11 14 15 16 17 18 19 20 21 22 6 7 8 9 10 11 12 13 17 18 19 20 23 7 8 9 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 28 29 8 9 10 11 12 13 19 20 23 9 10 11 12 13 19 20 21 22 23 10 11 21 22 11 14 15 16 17 18 21 22 12 13 19 20 23 24 25 26 27 28 29 13 23 24 25 26 27 28 29 23 24 25 26 27 28 29 15 16 16 0 18 19 20 19 20 20 0 22 0 24 25 26 27 28 29 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 c3 hc c3 c3 c3 hc c o c3 c3 c3 c3 hc hc hc hc hc hc hc hc hc hc 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 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+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 %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 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0