%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:02 %FLAG TITLE %FORMAT(20a4) 2-phenylethanol %FLAG POINTERS %FORMAT(10I8) 19 7 10 9 21 10 39 12 0 0 92 1 9 10 12 8 12 8 7 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.39987691E+00 -2.39987691E+00 -2.15934255E+00 -1.36120581E+00 -2.15934255E+00 -2.39987691E+00 -6.76047330E-01 2.46547719E+00 -1.08750686E+01 2.33427663E+00 2.35432116E+00 2.42174367E+00 2.42174367E+00 2.35432116E+00 9.98582040E-01 9.98582040E-01 4.06357290E-01 4.06357290E-01 7.26705324E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 8 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 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 3 4 4 4 4 4 5 5 6 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 11 13 9 5 9 6 5 2 1 1 1 1 3 2 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) 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.03100000E+02 3.37300000E+02 3.14100000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.53500000E+00 1.09200000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.38400000E+01 6.32500000E+01 4.69600000E+01 6.77200000E+01 4.63600000E+01 4.63700000E+01 4.70900000E+01 5.09700000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 1.95634040E+00 1.92248100E+00 1.90991462E+00 1.92108473E+00 1.92073567E+00 1.88774893E+00 1.91776860E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.55555556E-01 2.50000000E-01 1.60000000E-01 0.00000000E+00 1.66666667E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+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 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 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) 8.19971662E+05 9.24822270E+05 1.04308023E+06 7.01803794E+05 7.91544157E+05 5.81803229E+05 7.62451550E+04 8.59947003E+04 6.00750218E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.82786631E+04 6.55825601E+03 7.51607703E+03 6.01816484E+04 6.78771368E+04 4.66922514E+04 4.33325458E+03 4.98586848E+03 3.25969625E+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) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.14502845E+02 6.93079947E+02 6.99746810E+02 1.04660679E+02 1.18043746E+02 1.16187983E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 1.25287818E+02 2.00642027E+01 2.17257828E+01 9.40505980E+01 1.06076943E+02 1.03606917E+02 1.63092814E+01 1.76949863E+01 1.43076527E+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 27 2 3 30 2 6 33 2 12 36 2 15 39 2 18 42 5 18 45 5 21 48 7 21 51 7 24 54 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 12 1 9 18 3 12 15 1 18 21 4 21 24 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 39 2 0 3 30 2 3 0 27 2 3 6 33 2 6 3 30 2 9 6 33 2 9 12 36 2 9 18 42 5 9 18 45 5 12 15 39 2 15 0 27 2 15 12 36 2 18 21 48 7 18 21 51 7 21 18 42 8 21 18 45 8 21 24 54 9 24 21 48 10 24 21 51 10 42 18 45 11 48 21 51 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 1 6 9 12 1 6 9 18 3 9 12 15 1 9 18 21 4 12 9 18 3 18 21 24 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 12 36 1 0 3 6 33 1 3 0 15 39 1 27 0 3 6 1 6 9 12 36 1 6 9 18 42 2 6 9 18 45 2 9 6 3 30 1 9 12 15 39 1 9 18 21 48 3 9 18 21 51 3 12 9 6 33 1 12 9 18 42 2 12 9 18 45 2 27 0 15 12 1 15 0 3 30 1 18 9 6 33 1 18 9 12 36 1 18 21 24 54 4 18 21 -24 54 5 24 21 18 42 4 24 21 -18 42 6 24 21 18 45 4 24 21 -18 45 6 27 0 15 39 1 27 0 3 30 1 30 3 6 33 1 36 12 15 39 1 42 18 21 48 3 42 18 21 51 3 45 18 21 48 3 45 18 21 51 3 48 21 24 54 7 51 21 24 54 7 27 0 -15 -3 8 0 6 -3 -30 8 3 9 -6 -33 8 9 15 -12 -36 8 0 12 -15 -39 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 3 -6 9 1 3 0 15 12 1 3 6 -9 12 1 3 6 9 18 1 15 0 3 6 1 6 9 -12 15 1 6 9 18 21 2 9 18 21 24 3 12 9 18 21 2 15 12 9 18 1 6 12 -9 -18 8 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 10 11 12 13 14 3 4 5 6 7 10 11 12 14 4 5 6 7 8 10 11 12 13 15 16 5 6 7 8 9 11 12 13 14 15 16 17 18 6 7 8 10 12 13 14 15 16 7 10 11 13 14 8 9 12 13 15 16 17 18 19 9 15 16 17 18 19 15 16 17 18 19 11 14 12 0 14 0 16 17 18 17 18 18 19 19 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca c3 c3 oh ha ha ha ha ha 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.50000000E+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 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 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