%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:11 %FLAG TITLE %FORMAT(20a4) isopropyl %FLAG POINTERS %FORMAT(10I8) 14 7 8 5 17 5 27 6 0 0 60 1 5 5 6 7 10 10 7 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 O1 C4 O2 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -1.93338603E+00 2.47458834E+00 -1.93338603E+00 -8.08887897E+00 1.15092047E+01 -9.86008653E+00 8.61914790E-01 8.61914790E-01 8.61914790E-01 1.23182748E+00 8.61914790E-01 8.61914790E-01 8.61914790E-01 1.42862832E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 8 6 8 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 3 4 5 5 5 6 5 5 5 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 12 9 10 3 1 3 2 1 3 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %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 3.19400000E+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 1.10530000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 6.77800000E+01 4.63600000E+01 4.63700000E+01 6.36300000E+01 5.08400000E+01 7.59300000E+01 5.32400000E+01 5.38900000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.89228679E+00 1.92108473E+00 1.92073567E+00 2.00957296E+00 1.89926811E+00 2.15251549E+00 1.92579712E+00 2.15129376E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 8.00000000E-01 3.83000000E-01 1.40000000E+00 2.70000000E+00 2.50000000E-01 0.00000000E+00 3.83333333E-01 1.55555556E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 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 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 %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 9.71708117E+04 5.33379252E+04 8.61541883E+04 5.44261042E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 6.01816484E+04 3.69471530E+04 4.98586848E+03 3.25969625E+03 5.98885646E+04 3.17965283E+04 5.30987710E+04 3.23283631E+04 4.33325458E+03 2.82099197E+03 2.43828624E+03 %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 1.26919150E+02 1.04986921E+02 1.12529845E+02 1.11805549E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 9.40505980E+01 9.21192136E+01 1.76949863E+01 1.43076527E+01 9.85097219E+01 8.01410250E+01 8.73413012E+01 8.51921330E+01 1.63092814E+01 1.31591746E+01 1.20953369E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 0 24 2 3 27 4 6 30 2 6 33 2 6 36 2 12 39 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 3 9 12 5 12 15 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 27 3 3 0 18 4 3 0 21 4 3 0 24 4 3 6 30 4 3 6 33 4 3 6 36 4 6 3 27 3 9 3 27 6 9 12 39 8 15 12 39 9 18 0 21 10 18 0 24 10 21 0 24 10 30 6 33 10 30 6 36 10 33 6 36 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 9 12 5 6 3 9 2 9 12 15 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 30 1 0 3 6 33 1 0 3 6 36 1 3 9 12 39 5 18 0 3 6 1 21 0 3 6 1 24 0 3 6 1 18 0 3 9 6 18 0 -3 9 7 21 0 3 9 6 21 0 -3 9 7 24 0 3 9 6 24 0 -3 9 7 9 3 6 30 6 9 3 -6 30 7 9 3 6 33 6 9 3 -6 33 7 9 3 6 36 6 9 3 -6 36 7 12 9 3 27 8 18 0 3 27 9 21 0 3 27 9 24 0 3 27 9 27 3 6 30 9 27 3 6 33 9 27 3 6 36 9 39 15 -12 -9 10 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 0 3 -9 12 3 3 9 12 15 4 3 9 -12 15 5 6 3 9 12 2 6 3 -9 12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 7 8 9 10 11 12 13 3 4 5 6 7 8 9 10 11 12 13 14 4 5 7 8 9 10 11 12 13 5 6 7 8 9 10 11 12 13 14 6 10 14 14 8 9 10 9 10 10 11 12 13 12 13 13 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 os c o hc hc hc h1 hc hc hc h5 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-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 %FLAG IPOL %FORMAT(1I8) 0