%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:34 %FLAG TITLE %FORMAT(20a4) methyl %FLAG POINTERS %FORMAT(10I8) 29 6 18 10 42 10 58 19 0 0 147 1 10 10 19 7 11 13 6 0 0 0 0 0 0 0 0 0 29 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 O2 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -1.68374052E+00 -1.46507292E+00 -1.50880644E+00 -1.45049508E+00 -1.42316163E+00 -1.41587271E+00 -2.29965426E+00 1.14472489E+01 -9.88195329E+00 -8.07247890E+00 2.29783203E+00 6.10447050E-01 6.10447050E-01 6.10447050E-01 6.85158480E-01 6.85158480E-01 7.76269980E-01 7.76269980E-01 7.16136390E-01 7.16136390E-01 7.78092210E-01 7.78092210E-01 1.03138218E+00 1.03138218E+00 1.46507292E+00 1.46507292E+00 9.07470540E-01 9.07470540E-01 9.07470540E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 8 8 6 1 1 1 1 1 1 1 1 1 1 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 1.20100000E+01 1.60000000E+01 1.60000000E+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 1.00800000E+00 1.00800000E+00 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 1 1 1 1 1 1 2 3 4 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 13 13 12 10 10 4 6 3 4 3 2 3 2 3 2 3 2 3 2 3 2 1 1 2 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 3.28300000E+02 6.48000000E+02 4.11300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.50800000E+00 1.21400000E+00 1.34300000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.37900000E+01 6.80300000E+01 6.92600000E+01 4.72000000E+01 6.36300000E+01 7.59300000E+01 5.08400000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.92911325E+00 2.14867576E+00 1.95407147E+00 1.91427794E+00 2.00957296E+00 2.15251549E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 0.00000000E+00 2.70000000E+00 3.83333333E-01 8.00000000E-01 8.00000000E-02 1.40000000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 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 6.47841731E+05 5.74393458E+05 3.79876399E+05 6.28541240E+05 5.57281136E+05 3.70622491E+05 3.61397723E+05 9.71708117E+04 8.61541883E+04 5.44261042E+04 5.33379252E+04 7.51607703E+03 6.78771368E+04 6.01816484E+04 3.69471530E+04 3.63097246E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02 5.85549272E+02 5.19163331E+02 5.29252520E+02 4.95732238E+02 1.26919150E+02 1.12529845E+02 1.11805549E+02 1.04986921E+02 2.17257828E+01 1.06076943E+02 9.40505980E+01 9.21192136E+01 8.66220817E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 0 36 2 0 39 2 3 42 2 3 45 2 6 48 2 6 51 2 9 54 2 9 57 2 12 60 2 12 63 2 15 66 2 15 69 2 18 72 2 18 75 2 30 78 7 30 81 7 30 84 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 12 15 1 15 18 1 18 21 3 21 24 4 21 27 5 27 30 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 42 2 0 3 45 2 3 0 33 2 3 0 36 2 3 0 39 2 3 6 48 2 3 6 51 2 6 3 42 2 6 3 45 2 6 9 54 2 6 9 57 2 9 6 48 2 9 6 51 2 9 12 60 2 9 12 63 2 12 9 54 2 12 9 57 2 12 15 66 2 12 15 69 2 15 12 60 2 15 12 63 2 15 18 72 2 15 18 75 2 18 15 66 2 18 15 69 2 21 18 72 6 21 18 75 6 27 30 78 9 27 30 81 9 27 30 84 9 33 0 36 10 33 0 39 10 36 0 39 10 42 3 45 10 48 6 51 10 54 9 57 10 60 12 63 10 66 15 69 10 72 18 75 10 78 30 81 11 78 30 84 11 81 30 84 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 9 12 15 1 12 15 18 1 15 18 21 3 18 21 24 4 18 21 27 5 21 27 30 7 24 21 27 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 48 4 0 3 6 51 4 3 6 9 54 4 3 6 9 57 4 33 0 3 6 4 36 0 3 6 4 39 0 3 6 4 6 9 12 60 4 6 9 12 63 4 9 6 3 42 4 9 6 3 45 4 9 12 15 66 4 9 12 15 69 4 12 9 6 48 4 12 9 6 51 4 12 15 18 72 4 12 15 18 75 4 15 12 9 54 4 15 12 9 57 4 18 15 12 60 4 18 15 12 63 4 21 18 15 66 5 21 18 15 69 5 21 27 30 78 8 21 27 30 81 8 21 27 30 84 8 24 21 18 72 9 24 21 -18 72 10 24 21 18 75 9 24 21 -18 75 10 27 21 18 72 6 27 21 18 75 6 33 0 3 42 12 33 0 3 45 12 36 0 3 42 12 36 0 3 45 12 39 0 3 42 12 39 0 3 45 12 42 3 6 48 12 42 3 6 51 12 45 3 6 48 12 45 3 6 51 12 48 6 9 54 12 48 6 9 57 12 51 6 9 54 12 51 6 9 57 12 54 9 12 60 12 54 9 12 63 12 57 9 12 60 12 57 9 12 63 12 60 12 15 66 12 60 12 15 69 12 63 12 15 66 12 63 12 15 69 12 66 15 18 72 12 66 15 18 75 12 69 15 18 72 12 69 15 18 75 12 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 6 9 12 1 3 6 -9 12 2 3 6 -9 12 3 6 9 12 15 1 6 9 -12 15 2 6 9 -12 15 3 9 12 15 18 1 9 12 -15 18 2 9 12 -15 18 3 12 15 18 21 5 15 18 21 24 6 15 18 21 27 6 18 21 27 30 7 24 21 27 30 11 24 21 -27 30 7 18 24 -21 -27 13 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 12 13 14 15 16 17 18 3 4 5 12 13 14 15 16 17 18 19 20 4 5 6 12 13 14 15 16 17 18 19 20 21 22 5 6 7 15 16 17 18 19 20 21 22 23 24 6 7 8 17 18 19 20 21 22 23 24 25 26 7 8 9 10 19 20 21 22 23 24 25 26 8 9 10 11 21 22 23 24 25 26 9 10 11 23 24 25 26 27 28 29 10 11 25 26 11 25 26 27 28 29 27 28 29 13 14 15 16 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 0 28 29 29 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 c3 c3 c3 c3 c o os c3 hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc 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 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 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 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 1.70000000E+00 1.50000000E+00 1.50000000E+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 1.30000000E+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 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 7.20000000E-01 8.50000000E-01 8.50000000E-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 8.50000000E-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 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0