%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:26 %FLAG TITLE %FORMAT(20a4) indane %FLAG POINTERS %FORMAT(10I8) 19 4 10 10 23 13 41 19 0 0 105 1 10 13 19 5 8 6 4 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 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.39623245E+00 -2.39623245E+00 -2.15387586E+00 -1.59445125E+00 -1.59445125E+00 -2.15387586E+00 -6.63291720E-01 -1.46689515E+00 -6.63291720E-01 2.35614339E+00 2.35614339E+00 2.40169914E+00 2.40169914E+00 9.76715280E-01 9.76715280E-01 8.30936880E-01 8.30936880E-01 9.76715280E-01 9.76715280E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 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 1.00800000E+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 2 3 3 3 3 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 11 14 13 8 9 7 7 2 1 1 1 3 2 3 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) 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.38400000E+01 6.32500000E+01 4.69600000E+01 6.32100000E+01 4.63700000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 1.95634040E+00 1.92248100E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.55555556E-01 1.60000000E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+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 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 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 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) 8.19971662E+05 9.24822270E+05 1.04308023E+06 7.62451550E+04 8.59947003E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 15 36 2 18 39 5 18 42 5 21 45 5 21 48 5 24 51 5 24 54 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 24 3 9 12 1 12 15 1 12 18 3 18 21 4 21 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 36 2 0 3 30 2 3 0 27 2 3 6 33 2 6 3 30 2 9 6 33 2 9 24 51 5 9 24 54 5 12 15 36 2 12 18 39 5 12 18 42 5 15 0 27 2 18 21 45 7 18 21 48 7 21 18 39 7 21 18 42 7 21 24 51 7 21 24 54 7 24 21 45 7 24 21 48 7 39 18 42 8 45 21 48 8 51 24 54 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 1 6 9 24 3 6 9 12 1 9 24 21 4 9 12 15 1 9 12 18 3 12 9 24 3 12 18 21 4 15 12 18 3 18 21 24 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 33 1 3 0 15 36 1 27 0 3 6 1 6 9 24 51 2 6 9 24 54 2 9 6 3 30 1 9 24 21 45 3 9 24 21 48 3 9 12 15 36 1 9 12 18 39 2 9 12 18 42 2 12 9 6 33 1 12 9 24 51 2 12 9 24 54 2 27 0 15 12 1 12 18 21 45 3 12 18 21 48 3 15 0 3 30 1 15 12 18 39 2 15 12 18 42 2 18 12 15 36 1 18 21 24 51 4 18 21 24 54 4 24 9 6 33 1 24 21 18 39 4 24 21 18 42 4 27 0 15 36 1 27 0 3 30 1 30 3 6 33 1 39 18 21 45 5 39 18 21 48 5 42 18 21 45 5 42 18 21 48 5 45 21 24 51 5 45 21 24 54 5 48 21 24 51 5 48 21 24 54 5 27 0 -15 -3 6 0 6 -3 -30 6 3 9 -6 -33 6 0 12 -15 -36 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 15 12 18 1 0 3 -6 9 1 3 0 15 12 1 3 6 9 24 1 3 6 -9 12 1 15 0 3 6 1 6 9 24 21 2 6 9 -12 15 1 6 9 12 18 1 9 24 -21 18 3 9 12 -18 21 2 12 9 -24 21 2 12 18 -21 24 3 15 12 9 24 1 15 12 18 21 2 18 12 -9 24 1 6 12 -9 -24 6 18 9 -12 -15 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 10 11 12 13 3 4 5 6 9 10 11 12 13 4 5 6 7 8 9 10 11 12 18 19 5 6 7 8 9 11 12 13 14 15 16 17 18 19 6 7 8 9 10 12 13 14 15 16 17 18 19 7 8 9 10 11 13 14 15 8 9 13 14 15 16 17 18 19 9 14 15 16 17 18 19 12 14 15 16 17 18 19 11 13 12 0 0 15 16 17 16 17 17 18 19 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 c3 ha ha ha ha 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 %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 1.70000000E+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 %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 %FLAG IPOL %FORMAT(1I8) 0