%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:23 %FLAG TITLE %FORMAT(20a4) cyclohepta-1,3,5-triene %FLAG POINTERS %FORMAT(10I8) 15 4 8 7 17 7 31 7 0 0 72 1 7 7 7 10 18 4 6 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -1.74934080E-01 -2.57298876E+00 -2.43449928E+00 -2.17756485E+00 -2.17756485E+00 -2.43449928E+00 -2.57298876E+00 8.78314860E-01 8.78314860E-01 2.06640882E+00 2.15023140E+00 2.17756485E+00 2.17756485E+00 2.15023140E+00 2.06640882E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 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 1.00800000E+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 2 2 2 2 2 2 3 3 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 10 8 7 7 6 3 2 1 1 1 1 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) 3.28300000E+02 3.37300000E+02 5.60500000E+02 3.44300000E+02 3.90500000E+02 3.41500000E+02 5.62400000E+02 3.90500000E+02 3.41500000E+02 5.60500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.09200000E+00 1.33900000E+00 1.08700000E+00 1.45100000E+00 1.08900000E+00 1.33800000E+00 1.45100000E+00 1.08900000E+00 1.33900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.41700000E+01 4.56600000E+01 6.41700000E+01 6.39300000E+01 4.70300000E+01 6.57300000E+01 4.95600000E+01 4.95700000E+01 6.54600000E+01 4.75000000E+01 6.54600000E+01 5.02100000E+01 5.02100000E+01 6.57300000E+01 4.75000000E+01 4.95700000E+01 4.95600000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14815216E+00 2.04727209E+00 2.14815216E+00 1.95616586E+00 1.92841512E+00 2.14815216E+00 2.11359463E+00 2.11516543E+00 2.16752533E+00 2.02283747E+00 2.16752533E+00 2.06158380E+00 2.06158380E+00 2.14815216E+00 2.02283747E+00 2.11516543E+00 2.11359463E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 6.65000000E+00 0.00000000E+00 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+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 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.71708117E+04 8.61541883E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 6.55825601E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 1.26919150E+02 1.12529845E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 3 27 4 6 30 6 9 33 6 12 36 9 15 39 9 18 42 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 1 0 3 1 3 6 3 6 9 5 9 12 7 12 15 8 15 18 10 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 18 42 2 0 3 27 2 3 0 21 5 3 0 24 5 3 6 30 7 6 3 27 8 6 9 33 10 9 6 30 10 9 12 36 12 12 9 33 13 12 15 39 15 15 12 36 15 15 18 42 16 18 0 21 5 18 0 24 5 18 15 39 17 21 0 24 18 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 15 1 0 3 6 3 3 0 18 4 3 6 9 6 6 9 12 9 9 12 15 11 12 15 18 14 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 15 39 1 0 3 6 30 1 3 0 18 42 2 3 6 9 33 3 21 0 3 6 2 24 0 3 6 2 6 9 12 36 1 9 6 3 27 1 9 12 15 39 3 12 9 6 30 3 12 15 18 42 1 15 12 9 33 1 21 0 18 15 2 24 0 18 15 2 18 0 3 27 2 18 15 12 36 3 21 0 18 42 2 21 0 3 27 2 24 0 18 42 2 24 0 3 27 2 27 3 6 30 1 30 6 9 33 3 33 9 12 36 1 36 12 15 39 3 39 15 18 42 1 0 6 -3 -27 4 3 9 -6 -30 4 6 12 -9 -33 4 9 15 -12 -36 4 18 12 -15 -39 4 0 15 -18 -42 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 15 12 1 0 3 6 9 1 3 0 18 15 2 3 6 9 12 3 18 0 3 6 2 6 9 12 15 1 9 12 15 18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 14 15 3 4 5 6 7 8 9 10 11 12 15 4 5 6 7 8 9 10 11 12 13 5 6 7 10 11 12 13 14 6 7 11 12 13 14 15 7 8 9 12 13 14 15 8 9 10 13 14 15 9 10 15 10 15 11 12 13 14 15 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 c2 ce ce cf cf c2 hc hc ha ha ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+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 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