%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:27 %FLAG TITLE %FORMAT(20a4) 1-bromopropane %FLAG POINTERS %FORMAT(10I8) 11 4 7 3 16 2 19 1 0 0 47 1 3 2 1 4 7 5 4 0 0 0 0 0 0 0 0 0 11 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 Br1 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -1.73840742E+00 -1.51427313E+00 -1.27556100E-01 -3.29276961E+00 6.86980710E-01 6.86980710E-01 6.86980710E-01 9.98582040E-01 9.98582040E-01 1.30836114E+00 1.30836114E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 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 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 1 1 2 3 3 3 3 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 4 4 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) 3.03100000E+02 3.37300000E+02 2.29500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.96600000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.30300000E+01 4.63600000E+01 4.31200000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90677303E+00 1.92108473E+00 1.79838803E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 1.60000000E-01 5.50000000E-01 0.00000000E+00 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 2.89195183E+06 7.94009451E+06 9.71708117E+04 2.81062990E+05 7.51607703E+03 6.78771368E+04 1.98627819E+05 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.57467951E+03 3.65230869E+03 1.26919150E+02 3.02147540E+02 2.17257828E+01 1.06076943E+02 2.54002077E+02 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 2 0 15 2 0 18 2 3 21 2 3 24 2 6 27 4 6 30 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 2 0 3 24 2 3 0 12 2 3 0 15 2 3 0 18 2 3 6 27 4 3 6 30 4 6 3 21 2 6 3 24 2 9 6 27 5 9 6 30 5 12 0 15 6 12 0 18 6 15 0 18 6 21 3 24 6 27 6 30 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 27 1 0 3 6 30 1 12 0 3 6 2 15 0 3 6 2 18 0 3 6 2 9 6 3 21 3 9 6 -3 21 4 9 6 3 24 3 9 6 -3 24 4 12 0 3 21 5 12 0 3 24 5 15 0 3 21 5 15 0 3 24 5 18 0 3 21 5 18 0 3 24 5 21 3 6 27 1 21 3 6 30 1 24 3 6 27 1 24 3 6 30 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 11 8 9 10 11 6 7 8 9 7 8 9 8 9 9 10 11 10 11 11 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 br hc hc hc hc hc h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+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 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