%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:25 %FLAG TITLE %FORMAT(20a4) butyl %FLAG POINTERS %FORMAT(10I8) 28 9 14 14 30 17 49 26 0 0 138 1 14 17 26 11 16 17 10 0 0 0 0 0 0 0 0 0 28 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 C5 O2 C6 C7 C8 C9 C10 C11 O3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.76756310E+00 -1.37031696E+00 -1.94431941E+00 2.43267705E+00 -7.94310057E+00 1.18426728E+01 -9.72888597E+00 -2.84632326E+00 -8.34581340E-01 -3.53694843E+00 2.68232256E+00 -3.53694843E+00 -8.34581340E-01 -8.95079376E+00 6.57825030E-01 6.57825030E-01 6.57825030E-01 7.39825380E-01 7.39825380E-01 9.69426360E-01 9.69426360E-01 1.19538288E+00 1.19538288E+00 2.71330047E+00 2.70783378E+00 2.70783378E+00 2.71330047E+00 7.71167736E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 8 6 8 6 6 6 6 6 6 8 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 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 3 4 3 3 3 3 3 3 5 6 6 6 6 6 6 6 7 7 8 8 8 8 9 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 12 10 9 10 3 9 8 8 8 6 4 3 4 3 2 3 2 3 2 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 2 3 5 8 12 17 23 30 38 4 5 6 9 13 18 24 31 39 7 8 9 10 14 19 25 32 40 11 12 13 14 15 20 26 33 41 16 17 18 19 20 21 27 34 42 22 23 24 25 26 27 28 35 43 29 30 31 32 33 34 35 36 44 37 38 39 40 41 42 43 44 45 %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 4.11300000E+02 6.48000000E+02 3.49700000E+02 4.78400000E+02 3.44300000E+02 3.86100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.34300000E+00 1.21400000E+00 1.48700000E+00 1.38700000E+00 1.08700000E+00 1.36200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.77800000E+01 4.63600000E+01 6.36300000E+01 5.08400000E+01 7.59300000E+01 6.87800000E+01 6.46400000E+01 6.86700000E+01 6.71800000E+01 4.84600000E+01 6.98500000E+01 4.88500000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89228679E+00 1.92108473E+00 2.00957296E+00 1.89926811E+00 2.15251549E+00 2.01655428E+00 2.09683946E+00 2.15443535E+00 2.09387240E+00 2.09457053E+00 2.09334880E+00 1.91061275E+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 8.00000000E-01 3.83000000E-01 1.40000000E+00 2.70000000E+00 2.50000000E-01 0.00000000E+00 1.00000000E+00 3.83333333E-01 3.62500000E+00 9.00000000E-01 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 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+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 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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 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 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 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 9.24822270E+05 5.57281136E+05 8.19971662E+05 6.47841731E+05 3.70622491E+05 5.74393458E+05 3.79876399E+05 7.91544157E+05 4.58874091E+05 7.01803794E+05 4.71003287E+05 5.81803229E+05 9.71708117E+04 5.33379252E+04 8.61541883E+04 5.44261042E+04 6.82786631E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 6.01816484E+04 3.69471530E+04 4.66922514E+04 4.98586848E+03 3.25969625E+03 8.59947003E+04 4.68711055E+04 7.62451550E+04 4.77908183E+04 6.00750218E+04 6.55825601E+03 4.33325458E+03 5.71629601E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 5.99015525E+02 5.19163331E+02 5.31102864E+02 6.26720080E+02 5.29252520E+02 5.55666448E+02 5.64885984E+02 6.93079947E+02 5.89183300E+02 6.14502845E+02 6.29300710E+02 6.99746810E+02 1.26919150E+02 1.04986921E+02 1.12529845E+02 1.11805549E+02 1.25287818E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 9.40505980E+01 9.21192136E+01 1.03606917E+02 1.76949863E+01 1.43076527E+01 1.18043746E+02 9.73010751E+01 1.04660679E+02 1.03580945E+02 1.16187983E+02 2.00642027E+01 1.63092814E+01 1.85196588E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 42 2 0 45 2 0 48 2 3 51 2 3 54 2 6 57 2 6 60 2 9 63 4 9 66 4 24 69 9 27 72 9 33 75 9 36 78 9 39 81 11 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 3 12 15 5 15 18 6 15 21 7 21 36 8 21 24 8 24 27 8 27 30 8 30 33 8 30 39 10 33 36 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 51 2 0 3 54 2 3 0 42 2 3 0 45 2 3 0 48 2 3 6 57 2 3 6 60 2 6 3 51 2 6 3 54 2 6 9 63 4 6 9 66 4 9 6 57 2 9 6 60 2 12 9 63 6 12 9 66 6 21 36 78 12 21 24 69 12 24 27 72 12 27 24 69 12 30 27 72 12 30 33 75 12 30 39 81 14 33 36 78 12 36 33 75 12 42 0 45 15 42 0 48 15 45 0 48 15 51 3 54 15 57 6 60 15 63 9 66 16 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 3 9 12 15 5 12 15 18 7 12 15 21 8 15 21 36 9 15 21 24 9 18 15 21 10 21 36 33 11 21 24 27 11 24 21 36 11 24 27 30 11 27 30 33 11 27 30 39 13 30 33 36 11 33 30 39 13 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 57 4 0 3 6 60 4 3 6 9 63 5 3 6 9 66 5 42 0 3 6 4 45 0 3 6 4 48 0 3 6 4 9 6 3 51 4 9 6 3 54 4 12 9 6 57 10 12 9 -6 57 11 12 9 6 60 10 12 9 -6 60 11 15 12 9 63 13 15 12 9 66 13 15 21 36 78 14 15 21 24 69 14 21 36 33 75 14 21 24 27 72 14 24 21 36 78 14 27 30 33 75 14 27 30 39 81 15 30 27 24 69 14 30 33 36 78 14 33 30 27 72 14 33 30 39 81 15 36 21 24 69 14 39 30 27 72 14 39 30 33 75 14 42 0 3 51 16 42 0 3 54 16 45 0 3 51 16 45 0 3 54 16 48 0 3 51 16 48 0 3 54 16 51 3 6 57 16 51 3 6 60 16 54 3 6 57 16 54 3 6 60 16 57 6 9 63 5 57 6 9 66 5 60 6 9 63 5 60 6 9 66 5 69 24 27 72 14 75 33 36 78 14 21 27 -24 -69 17 24 30 -27 -72 17 30 36 -33 -75 17 21 33 -36 -78 17 %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 5 6 9 12 15 6 6 9 -12 15 7 9 12 15 18 8 9 12 -15 18 9 9 12 15 21 9 12 15 21 36 12 12 15 21 24 12 15 21 36 33 14 15 21 24 27 14 18 15 21 36 12 18 15 21 24 12 21 36 33 30 14 21 24 -27 30 14 24 21 36 33 14 24 27 -30 33 14 24 27 30 39 14 27 24 21 36 14 27 30 -33 36 14 36 33 30 39 14 21 18 -15 -12 17 15 24 -21 -36 17 27 33 -30 -39 17 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 15 16 17 18 19 20 21 3 4 5 15 16 17 18 19 20 21 22 23 4 5 6 15 16 17 18 19 20 21 22 23 5 6 7 8 18 19 20 21 22 23 6 7 8 9 13 20 21 22 23 7 8 9 10 12 13 22 23 24 27 8 9 13 9 10 11 12 13 24 25 26 27 10 11 12 13 14 24 25 27 11 12 13 14 24 25 26 28 12 13 14 24 25 26 27 28 13 14 25 26 27 28 14 24 26 27 25 26 28 16 17 18 19 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 0 25 0 27 0 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 os c o ca ca ca ca ca ca oh hc hc hc hc hc hc hc h1 h1 ha ha ha ha ho %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 %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 %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 %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 1.50000000E+00 1.70000000E+00 1.50000000E+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 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-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 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