%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:37 %FLAG TITLE %FORMAT(20a4) nonan-1-ol %FLAG POINTERS %FORMAT(10I8) 30 5 20 9 47 8 71 19 0 0 160 1 9 8 19 5 8 9 5 0 0 0 0 0 0 0 0 0 30 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 %FLAG CHARGE %FORMAT(5E16.8) -1.67098491E+00 -1.46142846E+00 -1.43591724E+00 -1.42316163E+00 -1.42133940E+00 -1.42680609E+00 -1.41040602E+00 -1.54342881E+00 2.41081029E+00 -1.09844024E+01 5.97691440E-01 5.97691440E-01 5.97691440E-01 6.86980710E-01 6.86980710E-01 6.99736320E-01 6.99736320E-01 7.25247540E-01 7.25247540E-01 7.14314160E-01 7.14314160E-01 7.48936530E-01 7.48936530E-01 7.14314160E-01 7.14314160E-01 1.00404873E+00 1.00404873E+00 3.62623770E-01 3.62623770E-01 7.26340878E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 8 1 1 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 1.20100000E+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 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 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 13 13 13 13 11 8 5 4 3 2 3 2 3 2 3 2 3 2 3 2 3 2 3 2 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 3.14100000E+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 3.91800000E+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 1.91200902E+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 30 2 0 33 2 0 36 2 3 39 2 3 42 2 6 45 2 6 48 2 9 51 2 9 54 2 12 57 2 12 60 2 15 63 2 15 66 2 18 69 2 18 72 2 21 75 2 21 78 2 24 81 4 24 84 4 27 87 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 12 15 1 15 18 1 18 21 1 21 24 1 24 27 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 39 2 0 3 42 2 3 0 30 2 3 0 33 2 3 0 36 2 3 6 45 2 3 6 48 2 6 3 39 2 6 3 42 2 6 9 51 2 6 9 54 2 9 6 45 2 9 6 48 2 9 12 57 2 9 12 60 2 12 9 51 2 12 9 54 2 12 15 63 2 12 15 66 2 15 12 57 2 15 12 60 2 15 18 69 2 15 18 72 2 18 15 63 2 18 15 66 2 18 21 75 2 18 21 78 2 21 18 69 2 21 18 72 2 21 24 81 4 21 24 84 4 24 21 75 2 24 21 78 2 24 27 87 5 27 24 81 6 27 24 84 6 30 0 33 7 30 0 36 7 33 0 36 7 39 3 42 7 45 6 48 7 51 9 54 7 57 12 60 7 63 15 66 7 69 18 72 7 75 21 78 7 81 24 84 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 9 12 15 1 12 15 18 1 15 18 21 1 18 21 24 1 21 24 27 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 45 4 0 3 6 48 4 3 6 9 51 4 3 6 9 54 4 30 0 3 6 4 33 0 3 6 4 36 0 3 6 4 6 9 12 57 4 6 9 12 60 4 9 6 3 39 4 9 6 3 42 4 9 12 15 63 4 9 12 15 66 4 12 9 6 45 4 12 9 6 48 4 12 15 18 69 4 12 15 18 72 4 15 12 9 51 4 15 12 9 54 4 15 18 21 75 4 15 18 21 78 4 18 15 12 57 4 18 15 12 60 4 18 21 24 81 5 18 21 24 84 5 21 18 15 63 4 21 18 15 66 4 21 24 27 87 6 21 24 -27 87 4 24 21 18 69 4 24 21 18 72 4 27 24 21 75 6 27 24 -21 75 7 27 24 21 78 6 27 24 -21 78 7 30 0 3 39 8 30 0 3 42 8 33 0 3 39 8 33 0 3 42 8 36 0 3 39 8 36 0 3 42 8 39 3 6 45 8 39 3 6 48 8 42 3 6 45 8 42 3 6 48 8 45 6 9 51 8 45 6 9 54 8 48 6 9 51 8 48 6 9 54 8 51 9 12 57 8 51 9 12 60 8 54 9 12 57 8 54 9 12 60 8 57 12 15 63 8 57 12 15 66 8 60 12 15 63 8 60 12 15 66 8 63 15 18 69 8 63 15 18 72 8 66 15 18 69 8 66 15 18 72 8 69 18 21 75 8 69 18 21 78 8 72 18 21 75 8 72 18 21 78 8 75 21 24 81 5 75 21 24 84 5 78 21 24 81 5 78 21 24 84 5 81 24 27 87 9 84 24 27 87 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 6 9 12 1 3 6 -9 12 2 3 6 -9 12 3 6 9 12 15 1 6 9 -12 15 2 6 9 -12 15 3 9 12 15 18 1 9 12 -15 18 2 9 12 -15 18 3 12 15 18 21 1 12 15 -18 21 2 12 15 -18 21 3 15 18 21 24 1 15 18 -21 24 2 15 18 -21 24 3 18 21 24 27 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 11 12 13 14 15 16 17 3 4 5 11 12 13 14 15 16 17 18 19 4 5 6 11 12 13 14 15 16 17 18 19 20 21 5 6 7 14 15 16 17 18 19 20 21 22 23 6 7 8 16 17 18 19 20 21 22 23 24 25 7 8 9 18 19 20 21 22 23 24 25 26 27 8 9 10 20 21 22 23 24 25 26 27 28 29 9 10 22 23 24 25 26 27 28 29 30 10 24 25 26 27 28 29 30 26 27 28 29 30 12 13 14 15 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 28 29 28 29 29 30 30 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 c3 c3 oh hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc h1 h1 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 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 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 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 1.70000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0