%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:31 %FLAG TITLE %FORMAT(20a4) 1-bromo-4-methyl-benzene %FLAG POINTERS %FORMAT(10I8) 15 5 7 8 14 10 24 12 0 0 69 1 8 10 12 5 6 3 5 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 Br1 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -1.05142671E+00 -1.12796037E+00 -2.41081029E+00 -1.81494108E+00 -5.79469140E-01 -1.81494108E+00 -2.41081029E+00 -1.67280714E+00 8.67381480E-01 8.67381480E-01 8.67381480E-01 2.49281064E+00 2.64952242E+00 2.64952242E+00 2.49281064E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 35 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 7.99000000E+01 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 4 4 4 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 11 7 7 5 7 2 2 1 1 1 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) 3.23500000E+02 3.37300000E+02 4.78400000E+02 3.44300000E+02 2.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.51300000E+00 1.09200000E+00 1.38700000E+00 1.08700000E+00 1.89700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38400000E+01 4.69600000E+01 6.71800000E+01 4.84600000E+01 6.34800000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.10539158E+00 1.92248100E+00 2.09387240E+00 2.09457053E+00 2.06175833E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 2.89195183E+06 2.56408029E+06 7.94009451E+06 9.71708117E+04 8.61541883E+04 2.81062990E+05 7.51607703E+03 8.59947003E+04 7.62451550E+04 2.49530375E+05 6.55825601E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 1.57467951E+03 1.39615212E+03 3.65230869E+03 1.26919150E+02 1.12529845E+02 3.02147540E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 2.81466584E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 0 30 2 6 33 4 9 36 4 15 39 4 18 42 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 18 3 3 6 3 6 9 3 9 12 3 12 15 3 12 21 5 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 24 2 3 0 27 2 3 0 30 2 3 18 42 4 3 6 33 4 6 9 36 4 9 6 33 4 12 9 36 4 12 15 39 4 15 18 42 4 18 15 39 4 24 0 27 6 24 0 30 6 27 0 30 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 1 0 3 6 1 3 18 15 3 3 6 9 3 6 3 18 3 6 9 12 3 9 12 15 3 9 12 21 5 12 15 18 3 15 12 21 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 18 42 1 0 3 6 33 1 3 18 15 39 1 3 6 9 36 1 24 0 3 6 2 27 0 3 6 2 30 0 3 6 2 6 3 18 42 1 9 12 15 39 1 12 9 6 33 1 12 15 18 42 1 15 12 9 36 1 24 0 3 18 2 27 0 3 18 2 30 0 3 18 2 18 3 6 33 1 21 12 9 36 1 21 12 15 39 1 33 6 9 36 1 39 15 18 42 1 3 9 -6 -33 3 6 12 -9 -36 3 12 18 -15 -39 3 3 15 -18 -42 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 15 1 0 3 6 9 1 3 18 15 12 1 3 6 -9 12 1 6 3 18 15 1 6 9 -12 15 1 6 9 12 21 1 9 6 3 18 1 9 12 -15 18 1 18 15 12 21 1 0 3 -18 -6 3 9 15 -12 -21 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 9 10 11 12 15 3 4 5 6 7 9 10 11 12 13 14 15 4 5 6 7 8 9 10 11 12 13 15 5 6 7 8 12 13 14 6 7 8 12 13 14 15 7 8 13 14 15 8 9 10 11 12 14 15 13 14 10 11 11 0 13 0 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 ca ca ca ca ca ca br hc hc hc 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 1.50000000E+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 8.00000000E-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