%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:31 %FLAG TITLE %FORMAT(20a4) cycloheptanol %FLAG POINTERS %FORMAT(10I8) 22 5 14 8 34 9 63 23 0 0 133 1 8 9 23 5 7 9 5 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.34845020E+00 -1.34845020E+00 -1.26098316E+00 -1.65822930E+00 2.64770019E+00 -1.65822930E+00 -1.26098316E+00 -1.10372471E+01 6.81514020E-01 6.81514020E-01 6.81514020E-01 6.81514020E-01 7.17958620E-01 7.17958620E-01 8.92892700E-01 8.92892700E-01 5.21157780E-01 8.92892700E-01 8.92892700E-01 7.17958620E-01 7.17958620E-01 7.23060864E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 8 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 1.60000000E+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 1 1 1 1 1 2 3 3 3 3 3 3 3 3 4 3 3 3 3 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 16 15 14 14 13 12 10 6 5 4 3 2 3 2 2 1 3 3 2 1 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 3.14100000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.77200000E+01 4.63600000E+01 4.70900000E+01 5.09700000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90991462E+00 1.92108473E+00 1.88774893E+00 1.91776860E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 2.50000000E-01 0.00000000E+00 1.50000000E-01 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+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 0.00000000E+00 0.00000000E+00 0.00000000E+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 %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 %FLAG SOLTY %FORMAT(5E16.8) 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 7.91544157E+05 5.81803229E+05 9.71708117E+04 6.82786631E+04 7.51607703E+03 6.78771368E+04 4.66922514E+04 4.98586848E+03 3.25969625E+03 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 6.93079947E+02 6.99746810E+02 1.26919150E+02 1.25287818E+02 2.17257828E+01 1.06076943E+02 1.03606917E+02 1.76949863E+01 1.43076527E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 3 30 2 3 33 2 6 36 2 6 39 2 9 42 2 9 45 2 12 48 4 15 51 2 15 54 2 18 57 2 18 60 2 21 63 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 1 0 3 1 3 6 1 6 9 1 9 12 1 12 15 1 12 21 3 15 18 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 18 57 2 0 18 60 2 0 3 30 2 0 3 33 2 3 0 24 2 3 0 27 2 3 6 36 2 3 6 39 2 6 3 30 2 6 3 33 2 6 9 42 2 6 9 45 2 9 6 36 2 9 6 39 2 9 12 48 4 12 9 42 2 12 9 45 2 12 15 51 2 12 15 54 2 12 21 63 5 15 12 48 4 15 18 57 2 15 18 60 2 18 0 24 2 18 0 27 2 18 15 51 2 18 15 54 2 21 12 48 6 24 0 27 7 30 3 33 7 36 6 39 7 42 9 45 7 51 15 54 7 57 18 60 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 15 1 0 3 6 1 3 0 18 1 3 6 9 1 6 9 12 1 9 12 15 1 9 12 21 3 12 15 18 1 15 12 21 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 15 51 4 0 18 15 54 4 0 3 6 36 4 0 3 6 39 4 3 0 18 57 4 3 0 18 60 4 3 6 9 42 4 3 6 9 45 4 24 0 3 6 4 27 0 3 6 4 6 9 12 48 5 9 6 3 30 4 9 6 3 33 4 9 12 15 51 4 9 12 15 54 4 9 12 21 63 6 9 12 -21 63 4 12 9 6 36 4 12 9 6 39 4 12 15 18 57 4 12 15 18 60 4 15 12 9 42 4 15 12 9 45 4 15 12 21 63 6 15 12 -21 63 4 24 0 18 15 4 27 0 18 15 4 18 0 3 30 4 18 0 3 33 4 18 15 12 48 5 21 12 9 42 6 21 12 -9 42 7 21 12 9 45 6 21 12 -9 45 7 21 12 15 51 6 21 12 -15 51 7 21 12 15 54 6 21 12 -15 54 7 24 0 18 57 8 24 0 18 60 8 24 0 3 30 8 24 0 3 33 8 27 0 18 57 8 27 0 18 60 8 27 0 3 30 8 27 0 3 33 8 30 3 6 36 8 30 3 6 39 8 33 3 6 36 8 33 3 6 39 8 36 6 9 42 8 36 6 9 45 8 39 6 9 42 8 39 6 9 45 8 42 9 12 48 5 45 9 12 48 5 48 12 15 51 5 48 12 15 54 5 48 12 21 63 9 51 15 18 57 8 51 15 18 60 8 54 15 18 57 8 54 15 18 60 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 15 12 1 0 18 -15 12 2 0 18 -15 12 3 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 0 18 15 1 3 0 -18 15 2 3 0 -18 15 3 3 6 9 12 1 3 6 -9 12 2 3 6 -9 12 3 18 0 3 6 1 18 0 -3 6 2 18 0 -3 6 3 6 9 12 15 1 6 9 -12 15 2 6 9 -12 15 3 6 9 12 21 5 9 12 15 18 1 9 12 -15 18 2 9 12 -15 18 3 18 15 12 21 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 9 10 11 12 13 14 18 19 20 21 3 4 5 6 7 9 10 11 12 13 14 15 16 20 21 4 5 6 7 8 9 10 11 12 13 14 15 16 17 5 6 7 8 11 12 13 14 15 16 17 18 19 22 6 7 8 13 14 15 16 17 18 19 20 21 22 7 8 9 10 15 16 17 18 19 20 21 22 8 9 10 11 12 17 18 19 20 21 15 16 17 18 19 22 10 11 12 20 21 11 12 20 21 12 13 14 13 14 14 15 16 15 16 16 17 17 18 19 22 19 20 21 20 21 21 0 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 oh hc hc hc hc hc hc hc hc h1 hc hc hc hc ho %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 %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 %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 %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 1.50000000E+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 8.00000000E-01 %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 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