%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:41 %FLAG TITLE %FORMAT(20a4) 3-nitrooxypropyl %FLAG POINTERS %FORMAT(10I8) 17 6 6 10 15 11 24 8 0 0 74 1 10 11 8 6 10 5 6 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 N1 O2 O3 C3 O4 N2 O5 O6 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -1.60720686E+00 2.28872088E+00 -6.23567106E+00 6.86251818E+00 -3.13423560E+00 -3.13423560E+00 2.28872088E+00 -6.23567106E+00 6.86251818E+00 -3.13423560E+00 -3.13423560E+00 1.56529557E+00 1.56529557E+00 1.29560553E+00 1.29560553E+00 1.29560553E+00 1.29560553E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 7 8 8 6 8 7 8 8 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.60000000E+01 1.60000000E+01 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 2 3 4 4 1 2 3 4 4 5 5 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 12 8 4 1 1 10 7 4 1 1 5 4 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %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 3.01500000E+02 3.35900000E+02 3.79500000E+02 7.61200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.42290000E+00 1.21900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.77800000E+01 4.63600000E+01 6.32100000E+01 4.63700000E+01 6.38900000E+01 5.08400000E+01 7.37100000E+01 7.71500000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.92108473E+00 1.93085858E+00 1.92073567E+00 1.98618554E+00 1.89926811E+00 1.98985073E+00 2.18393143E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.83333333E-01 1.55555556E-01 3.00000000E+00 2.50000000E-01 0.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 9.95480466E+05 5.89818288E+05 9.44293233E+05 6.47841731E+05 3.70622491E+05 6.06829342E+05 3.79876399E+05 9.71708117E+04 5.33379252E+04 8.96776989E+04 5.44261042E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 6.20665997E+04 3.69471530E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 7.36907417E+02 6.33305958E+02 8.01323529E+02 6.26720080E+02 5.29252520E+02 6.77220874E+02 5.64885984E+02 1.26919150E+02 1.04986921E+02 1.36131731E+02 1.11805549E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 1.13252061E+02 9.21192136E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 0 36 2 3 39 4 3 42 4 18 45 4 18 48 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 18 1 3 6 3 6 9 5 9 12 6 9 15 6 18 21 3 21 24 5 24 27 6 24 30 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 39 2 0 3 42 2 0 18 45 2 0 18 48 2 3 0 33 4 3 0 36 4 6 3 39 6 6 3 42 6 18 0 33 4 18 0 36 4 21 18 45 6 21 18 48 6 33 0 36 9 39 3 42 10 45 18 48 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 18 21 1 3 0 18 3 3 6 9 5 6 9 12 7 6 9 15 7 12 9 15 8 18 21 24 5 21 24 27 7 21 24 30 7 27 24 30 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 18 45 2 3 0 18 48 2 33 0 3 6 4 33 0 -3 6 5 36 0 3 6 4 36 0 -3 6 5 9 6 3 39 1 9 6 3 42 1 18 0 3 39 2 18 0 3 42 2 33 0 18 21 4 33 0 -18 21 5 36 0 18 21 4 36 0 -18 21 5 24 21 18 45 1 24 21 18 48 1 33 0 3 39 2 33 0 3 42 2 33 0 18 45 2 33 0 18 48 2 36 0 3 39 2 36 0 3 42 2 36 0 18 45 2 36 0 18 48 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 18 21 24 1 3 0 18 21 2 3 6 9 12 3 3 6 9 15 3 18 0 3 6 2 18 21 24 27 3 18 21 24 30 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 7 8 9 12 13 14 15 16 17 3 4 5 6 7 8 12 13 14 15 16 17 4 5 6 7 12 13 14 15 5 6 14 15 6 0 8 9 10 11 12 13 14 15 16 17 9 10 11 12 13 16 17 10 11 16 17 11 0 13 14 15 16 17 14 15 16 17 15 0 17 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 os no o o c3 os no o o hc hc h1 h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+00 1.55000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.50000000E+00 1.50000000E+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 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-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