%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:54 %FLAG TITLE %FORMAT(20a4) trichloro(nitro)methane %FLAG POINTERS %FORMAT(10I8) 7 4 0 6 0 9 0 6 0 0 22 1 6 9 6 3 4 1 4 0 0 0 0 0 0 0 0 0 7 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 N1 O1 O2 Cl1 Cl2 Cl3 %FLAG CHARGE %FORMAT(5E16.8) 3.33103644E+00 4.22575137E+00 -2.68778925E+00 -2.68778925E+00 -7.27069770E-01 -7.27069770E-01 -7.27069770E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 7 8 8 17 17 17 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.60000000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 3 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 5 4 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) 2.65400000E+02 2.79000000E+02 7.61200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53300000E+00 1.78600000E+00 1.21900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.69600000E+01 6.45100000E+01 7.71500000E+01 5.42300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.03435665E+00 1.88059308E+00 2.18393143E+00 1.93783990E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 9.95480466E+05 9.44293233E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05 1.83982239E+06 1.76079018E+06 1.15256113E+06 3.24095688E+06 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02 1.11939599E+03 1.22266505E+03 1.04286543E+03 1.85348706E+03 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 12 2 0 15 2 0 18 2 3 6 3 3 9 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 3 0 12 2 3 0 15 2 3 0 18 2 6 3 9 3 12 0 15 4 12 0 18 4 15 0 18 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 0 3 6 1 15 0 3 6 1 18 0 3 6 1 12 0 3 9 1 15 0 3 9 1 18 0 3 9 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 3 4 5 6 7 4 5 6 7 5 6 7 6 7 7 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 no o o cl cl cl %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.55000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 %FLAG IPOL %FORMAT(1I8) 0