UUID,monomer_ID,ter_ID_1,ter_ID_2,smiles_list,smiles_ter_1,smiles_ter_2,qm_method,charge,copoly_ratio_list,copoly_type,input_natom,input_nchain,ini_density,temp,press,input_tacticity,tacticity,remarks,Python_ver,RadonPy_ver,RDKit_ver,Psi4_ver,LAMMPS_ver,preset_eq_ver,preset_tc_ver,check_eq,check_tc,do_TC,smiles_1,monomer_ID_1,copoly_ratio_1,qm_method_monomer1,charge_monomer1,remarks_monomer1,Python_ver_monomer1,RadonPy_ver_monomer1,RDKit_ver_monomer1,Psi4_ver_monomer1,LAMMPS_ver_monomer1,mol_weight_monomer1,vdw_volume_monomer1,qm_total_energy_monomer1,qm_homo_monomer1,qm_lumo_monomer1,qm_dipole_monomer1,qm_dipole_x_monomer1,qm_dipole_y_monomer1,qm_dipole_z_monomer1,qm_polarizability_monomer1,qm_polarizability_xx_monomer1,qm_polarizability_yy_monomer1,qm_polarizability_zz_monomer1,qm_polarizability_xy_monomer1,qm_polarizability_xz_monomer1,qm_polarizability_yz_monomer1,smiles_2,monomer_ID_2,copoly_ratio_2,qm_method_monomer2,charge_monomer2,remarks_monomer2,Python_ver_monomer2,RadonPy_ver_monomer2,RDKit_ver_monomer2,Psi4_ver_monomer2,LAMMPS_ver_monomer2,mol_weight_monomer2,vdw_volume_monomer2,qm_total_energy_monomer2,qm_homo_monomer2,qm_lumo_monomer2,qm_dipole_monomer2,qm_dipole_x_monomer2,qm_dipole_y_monomer2,qm_dipole_z_monomer2,qm_polarizability_monomer2,qm_polarizability_xx_monomer2,qm_polarizability_yy_monomer2,qm_polarizability_zz_monomer2,qm_polarizability_xy_monomer2,qm_polarizability_xz_monomer2,qm_polarizability_yz_monomer2,smiles_3,monomer_ID_3,copoly_ratio_3,qm_method_monomer3,charge_monomer3,remarks_monomer3,Python_ver_monomer3,RadonPy_ver_monomer3,RDKit_ver_monomer3,Psi4_ver_monomer3,LAMMPS_ver_monomer3,mol_weight_monomer3,vdw_volume_monomer3,qm_total_energy_monomer3,qm_homo_monomer3,qm_lumo_monomer3,qm_dipole_monomer3,qm_dipole_x_monomer3,qm_dipole_y_monomer3,qm_dipole_z_monomer3,qm_polarizability_monomer3,qm_polarizability_xx_monomer3,qm_polarizability_yy_monomer3,qm_polarizability_zz_monomer3,qm_polarizability_xy_monomer3,qm_polarizability_xz_monomer3,qm_polarizability_yz_monomer3,smiles_4,monomer_ID_4,copoly_ratio_4,qm_method_monomer4,charge_monomer4,remarks_monomer4,Python_ver_monomer4,RadonPy_ver_monomer4,RDKit_ver_monomer4,Psi4_ver_monomer4,LAMMPS_ver_monomer4,mol_weight_monomer4,vdw_volume_monomer4,qm_total_energy_monomer4,qm_homo_monomer4,qm_lumo_monomer4,qm_dipole_monomer4,qm_dipole_x_monomer4,qm_dipole_y_monomer4,qm_dipole_z_monomer4,qm_polarizability_monomer4,qm_polarizability_xx_monomer4,qm_polarizability_yy_monomer4,qm_polarizability_zz_monomer4,qm_polarizability_xy_monomer4,qm_polarizability_xz_monomer4,qm_polarizability_yz_monomer4,DP,n_mol,n_atom,n_atom_mean,n_atom_var,mol_weight,Mn,Mw,Mw/Mn,density,Rg,Scaled Rg,self-diffusion,Cp,Cv,compressibility,isentropic_compressibility,bulk_modulus,isentropic_bulk_modulus,volume_expansion,linear_expansion,r2,static_dielectric_const,dielectric_const_dc,nematic_order_parameter,refractive_index,thermal_conductivity,thermal_diffusivity,TC_ke,TC_pe,TC_pair,TC_bond,TC_angle,TC_dihed,TC_improper,TC_kspace,TC_fix,preset_tg_ver,tg_next_temp,tg_init_density,tg_init_density_check,tg_max_temp,tg_min_temp,tg_cooling_rate,tg_interval_temp,tg,tg_rmse,tg_thermal_expansion_coef(upper_tg),tg_thermal_expansion_intercept(upper_tg),tg_thermal_expansion_coef(below_tg),tg_thermal_expansion_intercept(below_tg),preset_sp_ver,sp_ced,sp_total,sp_vdw,sp_ele,sp_ele_short,sp_ele_long,smiles_search,polymer_class,class_PHYC,class_PSTR,class_PVNL,class_PACR,class_PHAL,class_PDIE,class_POXI,class_PSUL,class_PEST,class_PAMD,class_PURT,class_PURA,class_PIMD,class_PANH,class_PCBN,class_PIMN,class_PSIL,class_PPHS,class_PKTN,class_PSFO,class_PPNL,cellulose_position,cellulose_ds,forcefield
01e889b0-69b0-4ceb-9994-eb62f3f72bfb,PE1,CH3,,*C(=O)CC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE1,1,wb97m-d3bj,RESP,,,,,,,296.32199999999966,277.92800000000005,-2620781.311388176,-8.42715391215536,1.22506929720649,3.505681551116022,-3.4906984672371784,-0.019039569485803,0.3232102155827506,33.21687889070683,41.82777656922616,31.143826350507315,26.67903375238703,-3.142161702116028,1.3929886489283851,1.121818426133561,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,26,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,7734.442000000013/7734.442000000013/7734.442000000013/7734.442000000013/7734.442000000013/7734.442000000013/7734.442000000013/7734.442000000013/7734.442000000013/7734.442000000013,7734.442000000013,7734.442000000013,1.0,1.1553810048,19.900372559999987,0.0924280551454428,3.5620190180230213e-13,2771.75911049196,2718.003764925995,2.579177070533615e-10,2.529149189538438e-10,3877369860.9324927,3954052026.527579,0.0002310245612876,7.700818709587915e-05,21.645553874969483,1.459695478618849,2.9154140080634185,0.059219729747355,1.567073236783964,0.2108887796291904,6.585257578072458e-08,0.0022120101833675,0.0050783605166334,0.0548121773591287,0.0773106665691609,0.0533100229008589,0.0160270209318219,0.0002227401532369,0.001915781014982,0.0,0.1.1,1350.0,0.4433467686924929,True,1350.0,50.0,8000.0,10.0,512.5825510464331,0.0225874848056104,-0.0008058224629089,1.493813606767462,-0.0002769111679477,1.2227029059189505,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d56b58a6-78d4-4164-88a3-6a8e56363c0c,PE3,CH3,,*C(=O)c1ccc(cc1)C(=O)OCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCCCCCCCCO*,PE3,1,wb97m-d3bj,RESP,,,,,,,276.3319999999996,273.75200000000007,-2426930.1724011414,-9.939537160481532,-0.4867366328933174,2.3610518807907592,-1.0570525585675885,1.0894825109842514,-1.808378757470555,29.6223738748664,30.172314477870053,32.397794766877446,26.29701237985168,-2.788784318729654,3.0586578299008966,-5.058037028585844,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984,6938.369999999984,6938.369999999984,1.0000000000000002,1.0976841892,21.412328085,0.1061474134076797,6.522385876963207e-13,3214.1314743783464,3096.442778305637,2.657734376168167e-10,2.560351971194599e-10,3763966758.6251984,3906930166.245868,0.0003382412761303,0.0001127470920434,24.63583641242981,1.354393267277149,2.6207777910103056,0.080316683988706,1.5054516012589565,0.2506094860709363,7.103239523451068e-08,0.017029679953498,0.0050260741622116,0.0516899160450202,0.0949462254756556,0.0577258842438186,0.023527074932791,8.506415958203064e-05,0.000579567098359,0.0,0.1.1,1300.0,0.462020967403118,True,1250.0,50.0,8000.0,10.0,393.1636341330479,0.0225068897693947,-0.0007302289150866,1.3402602208929864,-0.0002393958609136,1.1472825135616995,,,,,,,,O=C1OCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCOC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
628edeb2-d2e3-4955-b1ac-855d02458616,PE5,CH3,,*C(=O)c1ccc(cc1)C(=O)OCCCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCCCCCCCCCCO*,PE5,1,wb97m-d3bj,RESP,,,,,,,304.3859999999995,307.1840000000001,-2633473.413982695,-9.671120027949652,-0.0994562098721233,5.58361115195284,4.567572777713927,1.2893893539098569,2.941337707663424,33.751600391022365,31.76911452952485,42.34271755328692,27.14296909025533,-1.067691998956168,4.409200154614425,1.4891367108357343,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,6726.561999999978/6726.561999999978/6726.561999999978/6726.561999999978/6726.561999999978/6726.561999999978/6726.561999999978/6726.561999999978/6726.561999999978/6726.561999999978,6726.561999999978,6726.561999999978,1.0,1.0667400163499998,23.723762325,0.1198140296166367,7.85180836634946e-13,3414.5581999739097,3290.601459094421,2.833079836067692e-10,2.7301903904337236e-10,3530786176.580668,3663698255.204491,0.000353146520409,0.000117715506803,42.03894668960572,1.2767490222041764,2.552559827695806,0.0751279346982224,1.508579068359239,0.3019378503569154,8.289425872820523e-08,0.0150426931609845,0.0063562918221105,0.0609841894953092,0.1034388237383479,0.0940585928166431,0.0213043414206915,2.337950026804377e-05,0.0007295384025603,0.0,0.1.1,1250.0,0.4272359144730234,True,1250.0,50.0,8000.0,10.0,425.71919567017295,0.018978101199198,-0.0007065958889019,1.2940561961471706,-0.0002982976662034,1.1202358051864294,,,,,,,,O=C1OCCCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCCCCCCOC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
e6ecd122-fc7d-4401-9e41-bc21c4a55bf9,PE6,CH3,,*C(=O)c1ccc(cc1)C(=O)OCC(C)(C)C(C(C)C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCC(C)(C)C(C(C)C)O*,PE6,1,wb97m-d3bj,RESP,,,,,,,276.3319999999996,272.6240000000001,-2426939.196717712,-10.04128455469865,-0.4753516844169826,2.954420257784017,-1.7997068806733043,2.089176583585137,-1.0606580060798498,30.51885903484036,35.22286997855762,28.364458728525097,27.969248397438346,-7.1699086080898,0.0587686638353585,-1.1964713004643477,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984,6938.369999999984,6938.369999999984,1.0000000000000002,1.0575041644999998,19.42027719,0.0962722121198369,8.430868717081958e-13,3409.862352738707,3333.586226319554,3.71166988443175e-10,3.628404252617976e-10,2695732710.265181,2757271715.376715,0.0003155210506517,0.0001051736835505,25.50031570243836,1.3219336163979447,2.5749459796182106,0.0243955154223508,1.501003785211838,0.2213601039059571,6.138756622513657e-08,0.0076453868329106,0.0038458715055555,0.0493135597864963,0.0696905564933705,0.0683748453834706,0.0218125820999015,6.916337701192832e-05,0.00060813842724,0.0,0.1.1,1300.0,0.4667195156253025,True,1250.0,50.0,8000.0,10.0,568.8426662408148,0.018948439768094,-0.0007432292864776,1.366221939154433,-0.0003355900824103,1.1343393674484823,,,,,,,,CC(C)C1OC(=O)c2ccc(cc2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc(cc2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc(cc2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc(cc2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc(cc2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc(cc2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc(cc2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc(cc2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc(cc2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc(cc2)C(=O)OCC1(C)C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
4d55ed88-4461-4fd3-b0b5-1f3c9b312d3e,PE7,CH3,,*C(=O)c1ccc(cc1)C(=O)OCC(C)(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCC(C)(C)CO*,PE7,1,wb97m-d3bj,RESP,,,,,,,234.2510000000001,223.20000000000005,-2117110.1038516783,-10.035628825680517,-0.4458009764626787,1.4525592047071365,-0.5050687243277219,-0.3633794206285938,1.312550655612584,25.362482694695085,33.82736402002276,24.19454743799954,18.06553662606296,0.9342479353163732,-1.7016839634734864,-2.3869904919368032,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994,7526.101999999994,7526.101999999994,1.0,1.1370786608,19.718975354999987,0.0930984143707427,6.487057035666449e-13,3049.0353617427563,2934.23763256404,3.323012545454288e-10,3.1976546256464646e-10,3010053934.3561034,3127720036.127319,0.000378643536991,0.0001262145123303,23.32514946746826,1.381763513142659,2.7330977274886408,0.0696170550498607,1.5334060826623788,0.2296746658656239,6.624607053646401e-08,0.0151500975437492,0.0096939943142525,0.0561467789389246,0.0604935590158039,0.0697062255298932,0.0170703807576527,5.691015736099036e-05,0.0013567196079865,0.0,0.1.1,1300.0,0.3999814578370755,True,1350.0,50.0,8000.0,10.0,514.4297610215317,0.0340237715802469,-0.0007807935450957,1.4615698893337798,-0.0002580439239757,1.192651926666907,,,,,,,,CC1(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)(C)COC(=O)c2ccc(cc2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
c9b3b762-882d-4dd6-85f8-3f295c63d647,PE8,CH3,,*C(=O)c1ccc(cc1)C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE8,1,wb97m-d3bj,RESP,,,,,,,326.3919999999996,308.9440000000001,-2830532.4571127654,-9.879181553495616,-0.2918228804248073,3.3902305787768805,-2.460085349489926,-1.978446793124639,1.2358769102437677,35.494409671574736,41.34268062573619,34.08640451229653,31.05414387669148,4.774324762576106,0.9602114121995868,-2.626961144908248,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999,7210.693999999999,7210.693999999997,0.9999999999999998,1.1253827340999998,23.39790394499997,0.1133419588816135,1.1809641472670518e-12,3254.841114763285,3073.2724964350723,4.2193041525349715e-10,3.9830688910115514e-10,2377852185.7887087,2518013457.6862264,0.0005357608090017,0.0001785869363339,37.30595944786072,1.3063745433374756,2.6461297096454484,0.0255842517238544,1.5296258255887198,0.1950337486226669,5.324510980692114e-08,0.014435813936199,0.0202106777106858,0.0483081917115628,0.0457381253948053,0.0492657942313968,0.0168173405703835,5.026614360342412e-05,0.00020753892403,0.0,0.1.1,1450.0,0.4218220482028529,True,1500.0,50.0,8000.0,10.0,523.5555232896503,0.0419657294564638,-0.0006558689180595,1.4055557855200336,-0.0002123841461203,1.1733668836764253,,,,,,,,O=C1OCC2CC3C4CC(COC(=O)c5ccc(cc5)C(=O)OCC5CC6C7CC(COC(=O)c8ccc(cc8)C(=O)OCC8CC9C%10CC(COC(=O)c%11ccc(cc%11)C(=O)OCC%11CC%12C%13CC(COC(=O)c%14ccc(cc%14)C(=O)OCC%14CC%15C%16CC(COC(=O)c%17ccc(cc%17)C(=O)OCC%17CC%18C%19CC(COC(=O)c%20ccc(cc%20)C(=O)OCC%20CC%21C%22CC(COC(=O)c%23ccc(cc%23)C(=O)OCC%23CC%24C%25CC(COC(=O)c%26ccc(cc%26)C(=O)OCC%26CC%27C%28CC(COC(=O)c%29ccc(cc%29)C(=O)OCC%29CC%30C%31CC(COC(=O)c%32ccc1cc%32)C(C%31)C%30C%29)C(C%28)C%27C%26)C(C%25)C%24C%23)C(C%22)C%21C%20)C(C%19)C%18C%17)C(C%16)C%15C%14)C(C%13)C%12C%11)C(C%10)C9C8)C(C7)C6C5)C(C4)C3C2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
83c48568-c07a-494f-a162-dd392e4d658d,PE9,CH3,,*C(=O)c1ccc(cc1)C(=O)OC(C)C(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OC(C)C(C)O*,PE9,1,wb97m-d3bj,RESP,,,,,,,220.22400000000007,206.12800000000004,-2013851.215745407,-9.941367391809,-0.3748449513660648,2.806139205047913,-2.230506830669333,-1.6755417422934211,0.3030121883302812,23.724242187892543,32.721460120941934,16.91205881699475,21.539207625740943,1.0323087842593552,1.7160154671829455,2.995702919741537,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001,7737.910000000001,7737.910000000001,1.0,1.14966271585,20.917024095,0.0971238058681907,3.6824471614400343e-13,2857.3547399824565,2776.131775648044,3.092453860293947e-10,3.004476650645299e-10,3234675451.0564494,3329208447.5073347,0.000309878288778,0.000103292762926,24.637204683303832,1.33233380837251,2.695457135660372,0.0664434294556732,1.5372453699028863,0.2260778364349234,6.882138047953316e-08,0.0057715057004282,0.0024176428893404,0.0425668564300547,0.0765900011359771,0.0720459442491021,0.0263243538249988,9.524172972075884e-05,0.0002662904753011,0.0,0.1.1,54504197750.0,0.48116906158803,True,1350.0,50.0,8000.0,10.0,473.43421906139366,0.0590642248212764,-0.0007864342431311,1.4593067307407923,-0.0002471579731872,1.2039948910215224,,,,,,,,CC1OC(=O)c2ccc(cc2)C(=O)OC(C)C(C)OC(=O)c2ccc(cc2)C(=O)OC(C)C(C)OC(=O)c2ccc(cc2)C(=O)OC(C)C(C)OC(=O)c2ccc(cc2)C(=O)OC(C)C(C)OC(=O)c2ccc(cc2)C(=O)OC(C)C(C)OC(=O)c2ccc(cc2)C(=O)OC(C)C(C)OC(=O)c2ccc(cc2)C(=O)OC(C)C(C)OC(=O)c2ccc(cc2)C(=O)OC(C)C(C)OC(=O)c2ccc(cc2)C(=O)OC(C)C(C)OC(=O)c2ccc(cc2)C(=O)OC1C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
ad502bfe-236f-4586-8f3e-d1f95f799778,PE10,CH3,,*C(=O)c1ccc(cc1)C(=O)OC(CC1)CCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OC(CC1)CCC1O*,PE10,1,wb97m-d3bj,RESP,,,,,,,246.26200000000009,228.76000000000005,-2217255.7053159657,-9.895646924990888,-0.3113333782914552,2.088628518511346,1.292632063281286,0.1526574711329075,-1.633452519610953,26.25475376684315,33.69931226774005,23.177937385864432,21.88701164692498,-2.2173569195484832,-1.9661402548246505,4.295441790626567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003,7664.192000000005,7664.192000000001,0.9999999999999996,1.1413551763999998,18.83642503000001,0.0879667720613444,3.2423654527316814e-13,2929.5907170858627,2894.64282295994,2.582627540041607e-10,2.55169731976822e-10,3875415182.846364,3921962741.6660233,0.0001845789054094,6.15263018031347e-05,17.455655738830565,1.3223030036355778,2.651009294086057,0.0407752869455773,1.5260099247549077,0.1929270440954517,5.7698609455950646e-08,-0.0001092743593469,1.365723430233547e-05,0.0388760485322716,0.0706396080841542,0.0677709685023071,0.0148386970175041,9.290167260555555e-06,0.0008880489169985,0.0,0.1.1,1500.0,0.4791054008381709,True,1400.0,50.0,8000.0,10.0,599.9198883791681,0.0582378124856435,-0.0007679067863266,1.5077376254337431,-0.0002438086211783,1.1933207126982015,,,,,,,,O=C1OC2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)OC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
52938d7b-880e-4c40-835a-486f07db934a,PE11,CH3,,*C(=O)c1ccc(cc1)C(=O)OCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCCOCCO*,PE11,1,wb97m-d3bj,RESP,,,,,,,236.22300000000007,215.75200000000004,-2211370.9613558347,-10.017462854900815,-0.4926156359043188,2.500476899713992,0.6568686400271707,2.2543463475816723,0.8595527097841803,24.0530149289112,26.83150552836282,22.4225536435613,22.90498561480948,-6.71494473070213,-0.2725259271482019,2.480915683621266,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,34,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996,8061.651999999997,8061.6519999999955,0.9999999999999998,1.24993626295,23.27878484,0.105464398028865,6.167240571500134e-13,3024.489310822245,2794.889041807628,2.6337226204631484e-10,2.4338335848813203e-10,3797259386.188961,4109018313.196567,0.0005010288994552,0.0001670096331517,25.689570408821105,1.5252595940324754,2.9438569598068045,0.0501884566485904,1.5551840295522357,0.2292126547916844,6.063154980596408e-08,0.0161032110973022,0.018091460971983,0.0657454060834319,0.0579387116238635,0.0503880300706993,0.0217669465939719,-4.892431345014137e-05,-0.0007721873361173,0.0,0.1.1,1350.0,0.3965086745688099,True,1450.0,50.0,8000.0,10.0,476.44423992428864,0.0197454435572535,-0.0008169538387739,1.542375152946362,-0.0003433290958501,1.31671937229469,,,,,,,,O=C1OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOC(=O)c2ccc1cc2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
242acdd4-960a-47d4-921d-0f867350d45e,PE12,CH3,,*C(=O)c1ccc(cc1)C(=O)OCCOCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCCOCCOCCO*,PE12,1,wb97m-d3bj,RESP,,,,,,,280.27599999999967,257.56000000000006,-2615459.6077379705,-9.776355160959865,-0.345407458127578,3.4978029989966988,-2.7831114277831737,-1.149410308935228,-1.779823739038905,28.57410871269072,35.487062048582914,26.474665688015925,23.76059840147333,-1.7432147500167616,5.4925637357303145,0.7308169290839435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7877.797999999988/7877.797999999988/7877.797999999988/7877.797999999988/7877.797999999988/7877.797999999988/7877.797999999988/7877.797999999988/7877.797999999988/7877.797999999988,7877.797999999986,7877.797999999988,1.0000000000000002,1.2310467242499998,20.144014415000008,0.0925343799478037,7.982219145407813e-13,3166.371203473702,2993.475782075597,2.24201592509877e-10,2.1195294340073437e-10,4460943251.6727295,4718381975.095578,0.0003984415557694,0.0001328138519231,16.900055327892304,1.8757957525766389,3.265564179342628,0.0482517319439626,1.545887585423335,0.2378759353601083,6.102589324422218e-08,0.0035907830263804,0.0018322111800705,0.0483753435287974,0.0886713119220748,0.0650241646698814,0.02992112105053,0.000217439485101,0.0002435604972725,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOCCOC(=O)c2ccc1cc2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
8248d0cf-4d02-403b-af77-848277c476e2,PE13,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,PE13,1,wb97m-d3bj,RESP,,,,,,,408.4309999999999,350.21600000000007,-4461904.893214338,-9.009387140002785,-0.6071640610567457,6.23352942700312,0.1343539938600237,6.203478647657789,-0.5963981804982276,45.151472524938576,59.421972561699135,39.11946129135974,36.91298372175684,0.763954753389269,-0.7785586757977565,-1.6387629950059588,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032,9015.55200000003,9015.552000000034,1.0000000000000004,1.21866612155,25.47457912500001,0.1079224072827488,1.418726146807602e-12,2634.4175868883594,2460.4860110063646,1.172312479108889e-09,1.0951322643946715e-09,853608522.425493,914087082.964602,0.0009062611000493,0.0003020870333497,39.63079723739624,1.4731718888944856,3.0175408010190745,0.0480411231809504,1.5951078058001562,0.2454821182416122,7.646285450824437e-08,0.0044788034377057,-0.0046293465417275,0.0298636344917838,0.0980363574821722,0.0703082109230112,0.0445499652041608,0.0004047875044069,0.0024697057400988,0.0,0.1.1,1550.0,0.4554147190177982,True,1550.0,50.0,8000.0,10.0,565.0404162251198,0.0343722051021467,-0.0007719752443464,1.5710064845181384,-0.0002433722078759,1.2723244047729751,,,,,,,,Cc1cc2ccc1OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1C)S2(=O)=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,True,True,,,GAFF2_mod
0eab236d-6ac4-4232-b403-0a74021f3c0c,PE15,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)C(C)(C)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,[ERROR: The system is partially oriented.],3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,,True,False,False,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)C(C)(C)c3ccc(cc3)O*,PE15,1,wb97m-d3bj,RESP,,,,,,,476.5719999999998,453.57600000000014,-4041322.230281146,-8.274958623155651,-0.3904320642715439,4.663406723121089,-3.6172852800612376,1.0485587078294858,-2.75011528924484,58.8237583358746,74.36195725242885,53.679292129443326,48.430025625751625,1.657598538058152,5.559445260698603,3.210195883384599,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,16,10,1032/1032/1032/1032/1032/1032/1032/1032/1032/1032,1032.0,0.0,7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225,7655.222000000022,7655.222000000023,1.0000000000000002,1.0983977481,23.287360924999987,0.1088292410332557,8.7820274076768e-13,3021.711785550951,2932.800438621571,3.37639864207955e-10,3.2770222559594155e-10,2961828088.386956,3051626353.7768025,0.0003311238817859,0.0001103746272619,20.081726641654967,1.372131944633023,2.9313876502179594,0.1156375616054327,1.5997673910868844,,,,,,,,,,,,0.1.1,1400.0,0.4665064733295613,True,1350.0,50.0,8000.0,10.0,519.2516196700909,0.0290641983224559,-0.0007905484206422,1.4422509949117903,-0.0002197706120686,1.1458736933381817,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d8c13662-6d5b-4f99-a208-33899fe61bf7,PE16,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(C)(c2ccccc2)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(C)(c2ccccc2)c3ccc(cc3)O*,PE16,1,wb97m-d3bj,RESP,,,,,,,420.4639999999998,386.5680000000001,-3628213.0511304224,-8.450086959243192,-0.4095989766474908,2.1746776397523506,-1.9086788317565964,0.0398417085678597,-1.0414319912032288,51.34671750378724,66.27587204516954,49.61461061883993,38.14966984735225,-0.5670528645597905,-0.4356124591425585,-5.058036775903227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036,8018.886000000037,8018.886000000035,0.9999999999999998,1.1464996684,25.434064330000005,0.1155972072011996,2.01462184289368e-13,2744.1632687105894,2706.5481537974456,2.6453735677885336e-10,2.6090991725650613e-10,3780243879.202631,3832777593.263196,0.0001946897717593,6.489659058646307e-05,47.27713206481933,1.3014956535817104,2.939578220693284,0.0621947786371781,1.624217524567314,0.2594960932854645,8.247967548860953e-08,0.0115140152552895,0.0084534395812834,0.0505617645884114,0.0855498239795563,0.0518040446940167,0.0500516002182239,0.0002135045900795,0.0013479003786035,0.0,0.1.1,1450.0,0.4383525508877077,True,1450.0,50.0,8000.0,10.0,524.1470792902877,0.0302479613283026,-0.0008149282999728,1.5032798992368814,-0.0002358410002342,1.1997529824247977,,,,,,,,CC1(c2ccccc2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
98e558f0-943c-4d9a-89a5-8e5ff25dab62,PE17,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1(C))C(C)(C)c2cc(C)c(c(C)c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1(C))C(C)(C)c2cc(C)c(c(C)c2)O*,PE17,1,wb97m-d3bj,RESP,,,,,,,414.5009999999997,398.6640000000001,-3537662.4979669373,-8.078044367431833,-0.3994475188217899,1.9967105525272035,-0.9601082395214408,1.738400743998328,0.2073838283053683,50.25893203704204,66.77307547234587,42.955439079032,41.048281559748254,1.0770981566983029,0.1536683999190538,-2.927830830929572,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002,7076.587000000002,7076.587000000003,1.0000000000000002,1.0404462373,25.31810523500001,0.1240328978587307,4.3663399860131924e-13,2991.9808316076183,2923.126619778064,3.645267764392031e-10,3.5613810415257193e-10,2743478405.144711,2808093148.905287,0.0002950451065486,9.834836884954e-05,34.46983256530762,1.1901700962644846,2.590508057137157,0.0486982804926781,1.549302411045911,0.2450251605572917,7.871042033393928e-08,0.008851637267,-0.0079530410740407,0.0415950474867078,0.1079286713992725,0.0669016311591013,0.0270166936470208,3.6293023965359664e-06,0.0006808913698332,0.0,0.1.1,1300.0,0.4583194164495938,True,1250.0,50.0,8000.0,10.0,612.7268575471215,0.0127281794881864,-0.0008064582920036,1.3969364239597128,-0.0003043619504092,1.0892885103886834,,,,,,,,Cc1cc2cc(C)c1OC(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1ccc(cc1)C(=O)Oc1c(C)cc(cc1C)C2(C)C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
bb79181e-6678-4e56-be17-0e2bc0d745b5,PE18,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C2(c3ccccc3c4c2cccc4)c5ccc(cc5)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C2(c3ccccc3c4c2cccc4)c5ccc(cc5)O*,PE18,1,wb97m-d3bj,RESP,,,,,,,480.519,432.1600000000001,-4128799.512196983,-8.23396891588813,-0.4159174554107349,1.8418385367055423,-0.8346693079532768,1.0990223327226658,-1.2197730337367036,59.96467556160291,70.29345527254135,55.70301074405915,53.89756066820822,-3.6706437979585136,-2.4547793895912005,-2.753973673559658,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,8198.893000000053/8198.893000000053/8198.893000000053/8198.893000000053/8198.893000000053/8198.893000000053/8198.893000000053/8198.893000000053/8198.893000000053/8198.893000000053,8198.893000000053,8198.893000000051,0.9999999999999998,1.16403093235,24.123146225000006,0.1081884299210472,2.6778931284764973e-13,2775.9121118173584,2728.4203621877564,3.140857034853787e-10,3.0871270524642446e-10,3184130930.5358286,3239556951.66596,0.0002404894209909,8.016314033032452e-05,32.89166977596283,1.326119069975985,3.0611787254152425,0.0756388618174665,1.653801576803958,0.2415709762335618,7.476090007829698e-08,0.0019077736567809,0.007349161726314,0.0321670408742583,0.0970243593624029,0.0580746348957544,0.0449865580158642,0.0002089248881964,-0.0001474771860098,0.0,0.1.1,1450.0,0.4932125346365578,True,1350.0,50.0,8000.0,10.0,646.5518284463016,0.0286443249906194,-0.0008765452019995,1.598812573629988,-0.0002321282687731,1.182163627170704,,,,,,,,O=C1Oc2ccc(cc2)C2(c3ccc(cc3)OC(=O)c3ccc(cc3)C(=O)Oc3ccc(cc3)C3(c4ccc(cc4)OC(=O)c4ccc(cc4)C(=O)Oc4ccc(cc4)C4(c5ccc(cc5)OC(=O)c5ccc(cc5)C(=O)Oc5ccc(cc5)C5(c6ccc(cc6)OC(=O)c6ccc(cc6)C(=O)Oc6ccc(cc6)C6(c7ccc(cc7)OC(=O)c7ccc(cc7)C(=O)Oc7ccc(cc7)C7(c8ccc(cc8)OC(=O)c8ccc(cc8)C(=O)Oc8ccc(cc8)C8(c9ccc(cc9)OC(=O)c9ccc(cc9)C(=O)Oc9ccc(cc9)C9(c%10ccc(cc%10)OC(=O)c%10ccc(cc%10)C(=O)Oc%10ccc(cc%10)C%10(c%11ccc(cc%11)OC(=O)c%11ccc(cc%11)C(=O)Oc%11ccc(cc%11)C%11(c%12ccc(cc%12)OC(=O)c%12ccc1cc%12)c1ccccc1-c1ccccc1%11)c1ccccc1-c1ccccc1%10)c1ccccc1-c1ccccc19)c1ccccc1-c1ccccc18)c1ccccc1-c1ccccc17)c1ccccc1-c1ccccc16)c1ccccc1-c1ccccc15)c1ccccc1-c1ccccc14)c1ccccc1-c1ccccc13)c1ccccc1-c1ccccc12,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
0d58c7e5-5c4f-4c0d-902f-8649015f6de4,PE19,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C2(CCCCC2)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C2(CCCCC2)c3ccc(cc3)O*,PE19,1,wb97m-d3bj,RESP,,,,,,,398.4579999999997,371.0080000000001,-3431189.0204037526,-8.35253725713762,-0.3813808941939348,2.925694664925071,-2.515550282825799,-0.4781411901355819,-1.4153010454464434,47.672273759239694,62.58666894664892,46.06761036885421,34.36254196221596,-0.9060413406400696,1.2257956648613892,2.188316919294268,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023,7600.772000000024,7600.772000000021,0.9999999999999996,1.13497271075,24.897310315,0.1168524464109617,6.184513736375239e-13,2927.1671181094407,2850.510416363204,3.3611722622775835e-10,3.273146492439221e-10,2975240595.8031096,3055217886.395947,0.0003119535876978,0.0001039845292326,41.88661012840271,1.3213841700880926,2.884382733445943,0.0368840044000426,1.6009367768147031,0.24124715152639,7.261548741211808e-08,0.0091544697646151,0.0053447192610331,0.0460273735430838,0.0797179992199549,0.0662081537155778,0.0329246789140314,0.0002803737764661,0.0015893833316275,0.0,0.1.1,1500.0,0.4598726008491541,True,1450.0,50.0,8000.0,10.0,572.9507329948678,0.0313425115308161,-0.0007428797626598,1.4735084760194463,-0.000226143887344,1.177444277492519,,,,,,,,O=C1Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
f4ca13a8-d77d-4600-bf0f-8f1635e6c944,PE20,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cccc2)c2c1c3c(cccc4)c4ccc3O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cccc2)c2c1c3c(cccc4)c4ccc3O*,PE20,1,wb97m-d3bj,RESP,,,,,,,416.4319999999999,369.4000000000001,-3621979.584981244,-8.107591135070761,-0.406964261478614,1.7763193622012488,-0.8626936804634237,1.5424618961475096,0.1785536030231611,50.108191743957605,50.374832230881104,55.37322534034074,44.57651766065099,-12.189137999185506,-3.7591022980317454,3.387149568187944,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062,8775.142000000062,8775.142000000062,1.0,1.18890870225,17.94066565500001,0.0772477895489889,5.360340219547156e-13,2597.619353617985,2547.6708785234773,3.6382516207215167e-10,3.5683179566650024e-10,2748697577.7852,2802599400.284548,0.0002680374960112,8.934583200373767e-05,13.09196577310562,1.2872329582842694,2.9811251378162007,0.0734551049801014,1.6413080696602729,0.2161555412345808,6.999102538567916e-08,0.0065897345516924,0.0076080069017008,0.0400533360495059,0.0693239303319673,0.0377979899042688,0.0537888293982406,0.0003317612782134,0.0006619528189912,0.0,0.1.1,1450.0,0.3663595514113966,True,1550.0,50.0,8000.0,10.0,513.3765748683037,0.0509963702719848,-0.0007322711893914,1.5011276067017372,-0.0002495874951598,1.2533291050123307,,,,,,,,O=C1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)c2ccc(cc2)C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)c2ccc(cc2)C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)c2ccc(cc2)C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)c2ccc(cc2)C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)c2ccc(cc2)C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)c2ccc(cc2)C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)c2ccc(cc2)C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)c2ccc(cc2)C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)c2ccc(cc2)C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
4b6f23b9-6b04-44eb-8c07-d8d4509cefbe,PE24,CH3,,*C(=O)COC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)C(C)(C)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)C(C)(C)c3ccc(cc3)O*,PE24,1,wb97m-d3bj,RESP,,,,,,,430.4999999999998,407.6080000000001,-3735184.431617999,-8.268950270636843,1.2494096326660205,4.113993921817721,-2.8843816950244663,-2.6374273965453843,1.284237109770923,49.5804703726185,60.178119744743086,49.256450695162,39.30684067795041,-1.1690523981242595,-2.5265001968223384,-0.761470987157054,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,7348.570000000006/7348.570000000006/7348.570000000006/7348.570000000006/7348.570000000006/7348.570000000006/7348.570000000006/7348.570000000006/7348.570000000006/7348.570000000006,7348.570000000005,7348.570000000006,1.0000000000000002,1.1203478246000005,22.952462355,0.1099278116481777,3.2192370109525617e-13,2995.925866712426,2944.18278644354,2.520882669634512e-10,2.4773342740655103e-10,3967859203.275247,4037594744.767751,0.0002207421754247,7.35807251415985e-05,29.927953965187072,1.304553757724359,2.752188452671705,0.0515899354807092,1.5644918328158015,0.2340972667593861,6.974489184827171e-08,0.0198575854115734,0.0044630026076734,0.0609265446337376,0.0550005293772101,0.0597359064936788,0.0342003688383079,0.000666989159657,-0.0007536597624522,0.0,0.1.1,1400.0,0.4271533534561554,True,1450.0,50.0,8000.0,10.0,450.3652066413336,0.0285443467693808,-0.0007505567830816,1.4086938077363378,-0.0002258170859424,1.172369305601335,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc1cc2,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
7420690a-2f23-44f1-93be-4a2f6944e5f7,PE25,CH3,,*C(=O)c(cccc1)c1C(=O)OC(C1CO1)C(C2CO2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(cccc1)c1C(=O)OC(C1CO1)C(C2CO2)O*,PE25,1,wb97m-d3bj,RESP,,,,,,,276.24399999999974,241.82400000000007,-2608997.753054197,-9.791929700581504,0.0186017737559553,1.88979980349758,0.5116619939093663,-0.0330914861016624,1.818914581511668,26.51073966468424,33.14802366412096,23.572909996303224,22.81128533362856,-0.1964653828477238,0.3779684753809857,4.452531887968444,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001,8593.63400000001,8593.634000000007,0.9999999999999998,1.26118151845,18.55024599500001,0.0808804504281035,7.42866686385644e-13,2684.8021342608326,2643.8388285841124,2.594210449002874e-10,2.554641889789214e-10,3855115424.722677,3914702858.9315786,0.000210787365099,7.026245503303103e-05,21.79389594459533,2.681568975360229,4.000064126171792,0.0619317656524757,1.5226605500936718,0.2000487429635689,5.9080742471043944e-08,0.0101885522586343,0.0103791916046388,0.0599776168417401,0.0463369120300344,0.0509549535106329,0.0208721228683189,0.0001616961645887,0.0011776976849803,0.0,0.1.1,1700.0,0.373556912874131,True,1850.0,50.0,8000.0,10.0,501.730689625756,0.0592121502232682,-0.0007816985930378,1.5958245399883626,-0.000261901533623,1.335026402902756,,,,,,,,O=C1OC(C2CO2)C(C2CO2)OC(=O)c2ccccc2C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccccc2C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccccc2C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccccc2C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccccc2C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccccc2C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccccc2C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccccc2C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccccc2C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccccc21,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
b2f36394-650f-44ec-a750-a9296e531875,PE26,CH3,,*C(=O)c(cccc1)c1C(=O)OC/C=C/CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(cccc1)c1C(=O)OC/C=C/CO*,PE26,1,wb97m-d3bj,RESP,,,,,,,218.20800000000008,200.84800000000004,-2010565.76962304,-9.80453898562228,0.0019527033471354,2.52511808801845,0.5074205932953906,2.334503753943649,-0.8178251174674913,23.427358989313905,30.836139194281664,23.07996025268595,16.365977520974088,-2.0125433929026704,-1.3351327782667464,-2.7530864146945264,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017,8321.974000000017,8321.974000000017,1.0,1.22535641275,21.051925325000003,0.0935741752648902,6.939434784736566e-13,2989.8418686438777,2768.1577866808293,3.0990112134738396e-10,2.869057064996174e-10,3227567019.2416763,3485963771.2683115,0.0005282037092554,0.0001760679030851,20.502927518844604,1.7704594778280034,3.26053483917532,0.03478102394005,1.577997262781947,0.2176605569534734,5.9411304574425e-08,0.000911393356765,0.0047877275393103,0.0520315422027115,0.0695375205178665,0.0482801372987037,0.0410918471992744,0.0001257112030149,0.0008946776358268,0.0,0.1.1,1350.0,0.4566990387579837,True,1350.0,50.0,8000.0,10.0,435.8089667866316,0.041236378785301,-0.0008123485515645,1.526498198576328,-0.0002775027849725,1.2934076176476677,,,,,,,,O=C1OC/C=C/COC(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc21,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d59e33dd-f63f-4044-950a-149f23dafda0,PE28,CH3,,*C(=O)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)C(C)(C)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)C(C)(C)c3ccc(cc3)O*,PE28,1,wb97m-d3bj,RESP,,,,,,,400.4739999999997,382.4720000000001,-3434285.124149176,-8.29306808709162,-0.1354516426082564,3.048322196650993,-2.177311842911005,-1.969077279029864,0.8211674753197209,46.846300998465146,51.19167536253999,49.029291493164216,40.31793613969123,1.663800253771185,0.6591721380716219,4.646928203754739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,18,10,980/980/980/980/980/980/980/980/980/980,980.0,0.0,7238.6020000000135/7238.6020000000135/7238.6020000000135/7238.6020000000135/7238.6020000000135/7238.6020000000135/7238.6020000000135/7238.6020000000135/7238.6020000000135/7238.6020000000135,7238.602000000013,7238.602000000014,1.0000000000000002,1.1074000626499998,22.322821835000003,0.1078838096169416,5.51773554858593e-13,2925.9416705002054,2833.010155353208,3.2018434766410566e-10,3.100163263136886e-10,3123531785.5290084,3225981566.0152907,0.0003308623561294,0.0001102874520431,29.683542335510253,1.328519843661509,2.784663474542229,0.0483809037041104,1.5672088663865835,0.2220897697007264,6.854224830147605e-08,0.0140830522542951,0.0016958839328362,0.0457404906546829,0.0760663362699518,0.0500012472486923,0.0329099349663811,0.0003369913578948,0.0012558330159918,0.0,0.1.1,1350.0,0.4594882618980571,True,1300.0,50.0,8000.0,10.0,500.2903259586965,0.0265862096871355,-0.0007909289706061,1.428887403690743,-0.0002580366001492,1.162286505973943,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
dacf2111-f305-4022-af49-9a1733e29b75,PE30,CH3,,*C(=O)c(cccc1)c1C(=O)Oc1c(ccc2)c(ccc1)c2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(cccc1)c1C(=O)Oc1c(ccc2)c(ccc1)c2O*,PE30,1,wb97m-d3bj,RESP,,,,,,,290.2739999999998,254.36800000000005,-2611321.846999108,-8.117556349421761,-0.1137500000585596,4.626543309708139,-2.148422877894884,4.037843175661537,0.6964227330483694,33.555272445565315,42.493131119498166,30.31574227745585,27.85694393974192,1.4361269870252236,-0.490018604131144,-3.8501568412586735,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059,9028.56400000006,9028.56400000006,1.0000000000000002,1.24951612325,21.07326598000001,0.0891991344424792,5.11866160265781e-13,2604.986677606796,2550.6445895358734,2.8653826679420867e-10,2.805569438133158e-10,3490120929.9971657,3564468717.1105824,0.0002543352041691,8.477840138972984e-05,22.987513801574707,1.4331608989646711,3.1528341799934334,0.0379711236661316,1.649143196035069,0.2007646549169057,6.167936381959211e-08,0.0108900962327854,0.0070247701556012,0.0470244859104097,0.0511089700097418,0.0464305475557663,0.0372291429656853,0.0001614488063158,0.0008951932805998,0.0,0.1.1,1550.0,0.4109966338875996,True,1600.0,50.0,8000.0,10.0,633.2563062124207,0.0477551965220673,-0.0008233275986271,1.6729851308228152,-0.0002483221324315,1.308859293247852,,,,,,,,O=C1Oc2cccc3c(cccc23)OC(=O)c2ccccc2C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccccc2C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccccc2C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccccc2C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccccc2C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccccc2C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccccc2C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccccc2C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccccc2C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccccc21,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
3efbfcdf-de5f-428a-a441-35f61362849f,PE35,CH3,,*C(=O)COC(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,PE35,1,wb97m-d3bj,RESP,,,,,,,302.30699999999985,255.62400000000005,-3554148.191765244,-8.286309705739972,1.2132091756834331,2.4825355646842606,2.344366395652428,-0.0304129850688805,0.8160907322087677,32.2677306024,41.95482738815758,26.5133959749522,28.33496844409022,-2.467381490635974,0.5131071798695035,-4.003888160246966,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,9703.894000000035/9703.894000000035/9703.894000000035/9703.894000000035/9703.894000000035/9703.894000000035/9703.894000000035/9703.894000000035/9703.894000000035/9703.894000000035,9703.894000000031,9703.894000000037,1.0000000000000002,1.31363097175,19.79047951999999,0.0802211144272192,3.0089998470387e-13,2388.209446059002,2320.567259033576,2.3134314752328016e-10,2.2480018093644527e-10,4323912453.324695,4450078341.091875,0.0002615636044894,8.718786816315179e-05,17.5512679977417,1.5063737868583074,3.148169591980208,0.0686400240140818,1.625360207806842,0.2156266180514382,6.873161998622198e-08,0.0082163658272233,0.0038154676180447,0.0499408095417844,0.0629820689533774,0.0578850085501563,0.0325482649315822,0.0003751221886208,-0.0001364895593511,0.0,0.1.1,1400.0,0.4378610706349612,True,1400.0,50.0,8000.0,10.0,533.9260430424827,0.0196211633875034,-0.0008991331100416,1.686852687513556,-0.0003317245764919,1.3838984944068318,,,,,,,,O=C1COC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)Sc2ccc(cc2)O1,15,False,False,False,False,False,False,False,True,True,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
952b16e6-4852-45ef-8f5b-229852080244,PE36,CH3,,*C(=O)COC(=O)OCCSCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OCCSCCO*,PE36,1,wb97m-d3bj,RESP,,,,,,,206.21900000000008,179.84000000000003,-2753284.712906526,-9.175722308326035,1.300738072342629,3.482384678979149,0.4225440476274254,-2.9064157976582927,1.8711511941384256,17.92314763408531,19.029746481931976,19.42119695056321,15.318499469760743,1.0770677675826157,-0.2689966883033701,0.172073863460732,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,43,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,8897.486999999966/8897.486999999966/8897.486999999966/8897.486999999966/8897.486999999966/8897.486999999966/8897.486999999966/8897.486999999966/8897.486999999966/8897.486999999966,8897.486999999966,8897.486999999966,1.0,1.3081108511,21.20667638000001,0.0905549492866122,4.989333162957088e-13,2625.07749614704,2549.1683702274104,2.0154508947620976e-10,1.9573192235437324e-10,4968799299.198336,5117029584.894446,0.000258011511458,8.600383715267083e-05,22.055457983016968,1.8400955153044969,3.0464523053272448,0.0574897583615726,1.48538102519951,0.2322207448644779,6.762609909554796e-08,0.0103494582997596,0.0041336756013216,0.0691903556364392,0.0641034633403871,0.0690577091021944,0.0111274181074023,0.0,0.0042586647769734,0.0,0.1.1,1350.0,0.3930202189623966,True,1400.0,50.0,8000.0,10.0,390.8970200306553,0.0475254735654618,-0.0008777966107827,1.5971895569761143,-0.000292073791147,1.368232252216554,,,,,,,,O=C1COC(=O)OCCSCCOC(=O)COC(=O)OCCSCCOC(=O)COC(=O)OCCSCCOC(=O)COC(=O)OCCSCCOC(=O)COC(=O)OCCSCCOC(=O)COC(=O)OCCSCCOC(=O)COC(=O)OCCSCCOC(=O)COC(=O)OCCSCCOC(=O)COC(=O)OCCSCCOC(=O)COC(=O)OCCSCCO1,15,False,False,False,False,False,False,False,True,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
2e226c81-081f-49cb-99ff-2ad819f5ca69,PE38,CH3,,*C(=O)C(=O)Oc1ccc(cc1)C(C)(c2ccccc2)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(=O)Oc1ccc(cc1)C(C)(c2ccccc2)c3ccc(cc3)O*,PE38,1,wb97m-d3bj,RESP,,,,,,,344.36599999999976,315.5920000000001,-3021174.932174441,-8.47789715756299,-0.168493961473876,2.33222724392458,-1.885355034891244,0.5861984018825823,-1.2414071625959724,39.59485232576333,45.50715574224493,42.34523280141245,30.93216843363262,-1.5079185056477862,0.6988460676012063,0.951758319758312,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,8294.854000000034/8294.854000000034/8294.854000000034/8294.854000000034/8294.854000000034/8294.854000000034/8294.854000000034/8294.854000000034/8294.854000000034/8294.854000000034,8294.854000000034,8294.854000000032,0.9999999999999998,1.17396382345,21.888279145,0.0974824354723016,3.4692900867432693e-13,2700.671659377373,2667.4434582393897,2.724793742192483e-10,2.6913652632350107e-10,3676812738.329008,3722786714.106002,0.0001878348171919,6.261160573064688e-05,29.350046591758726,1.320822279598115,2.8696990104830427,0.0501223859695951,1.5965201943241831,0.20682038112783,6.523292209469281e-08,0.0120671513963354,0.012146170722363,0.0534444476660218,0.0479245707865492,0.0456492129288785,0.0347816741611052,0.0001097400734653,0.0006974133931112,0.0,0.1.1,1400.0,0.4634757248421776,True,1350.0,50.0,8000.0,10.0,496.6286648122615,0.0203391549244531,-0.0008322558770589,1.5093485702708591,-0.0002610180080368,1.2256554700881803,,,,,,,,CC1(c2ccccc2)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)C(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d61e4670-e5af-442a-b8a5-04a6bcf77f47,PE42,CH3,,*C(=O)COC(=O)Oc1cc2c(cc1)ccc(c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)Oc1cc2c(cc1)ccc(c2)O*,PE42,1,wb97m-d3bj,RESP,,,,,,,244.20200000000003,209.29600000000005,-2305204.603741351,-8.183665957855531,0.8125123215343193,2.836733397674017,-1.7337163768270305,-0.259404431963967,-2.230245106457669,25.896961208467008,37.76468979478229,17.039158636581387,22.887035194037345,3.443673981392803,-1.9140282023621304,2.877100365092099,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,9309.746000000037/9309.746000000037/9309.746000000037/9309.746000000037/9309.746000000037/9309.746000000037/9309.746000000037/9309.746000000037/9309.746000000037/9309.746000000037,9309.74600000004,9309.746000000034,0.9999999999999994,1.31209178055,23.72590237,0.0985961688003379,6.627187203808389e-13,2738.91725521962,2668.8528922515125,2.4701341641404046e-10,2.4071697693672836e-10,4048700212.454577,4154842976.120048,0.0002737880266572,9.126267555243324e-05,27.07387879562378,1.6266481488301054,3.249122421948833,0.04761356274037,1.6194055307793436,0.2323849985217611,6.466435678300776e-08,0.0089577422193107,-0.0115312463394441,0.0593631942622306,0.0709419762475831,0.0563898606902423,0.044627113471252,0.0003034116584887,0.0033329463120976,0.0,0.1.1,1600.0,0.4814573743397548,True,1500.0,50.0,8000.0,10.0,549.3461800644625,0.0600666916782495,-0.0008326630244331,1.692746163032996,-0.0002611624078769,1.3787944824233425,,,,,,,,O=C1COC(=O)Oc2ccc3ccc(cc3c2)OC(=O)COC(=O)Oc2ccc3ccc(cc3c2)OC(=O)COC(=O)Oc2ccc3ccc(cc3c2)OC(=O)COC(=O)Oc2ccc3ccc(cc3c2)OC(=O)COC(=O)Oc2ccc3ccc(cc3c2)OC(=O)COC(=O)Oc2ccc3ccc(cc3c2)OC(=O)COC(=O)Oc2ccc3ccc(cc3c2)OC(=O)COC(=O)Oc2ccc3ccc(cc3c2)OC(=O)COC(=O)Oc2ccc3ccc(cc3c2)OC(=O)COC(=O)Oc2ccc3ccc(cc3c2)O1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
6d906520-c254-4ac8-be61-da5884a94cf7,PE44,CH3,,*C(=O)C(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,PE44,1,wb97m-d3bj,RESP,,,,,,,294.39099999999945,296.2320000000001,-2536531.2359034847,-9.742034161739635,-0.1154842356785952,1.7595757646594603,1.5048710439596524,-0.1166839009573492,-0.9043532937331996,30.2128086894564,32.93457027769797,28.93679519009575,28.76706060057548,-1.9818308495649464,1.4245945585203783,2.381073014727123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,995/995/995/995/995/995/995/995/995/995,995.0,0.0,6212.280999999964/6212.280999999964/6212.280999999964/6212.280999999964/6212.280999999964/6212.280999999964/6212.280999999964/6212.280999999964/6212.280999999964/6212.280999999964,6212.2809999999645,6212.280999999963,0.9999999999999996,1.02715618625,18.481095620000005,0.097898730219161,2.0193975650622642e-13,3458.3872321771355,3358.8421591819647,3.1369079125816403e-10,3.046587658203009e-10,3188050672.900758,3282526503.7610536,0.0003267589439214,0.0001089196479738,10.22883917570114,1.3396853639941864,2.426404658510899,0.0646211098397361,1.444548128141362,0.2236986577956421,6.297283900044419e-08,0.0172599321378822,0.0016468218590461,0.0682414793430111,0.0583522603097323,0.071654688835438,0.005015209356613,0.0,0.0015282659539191,0.0,0.1.1,1400.0,0.4124157347362158,True,1450.0,50.0,8000.0,10.0,493.1259378285765,0.0345343131137387,-0.0005707517129969,1.246288980106938,-0.0002262077272266,1.0763854040007397,,,,,,,,CC1(C)C2CCC(CC2)OC(=O)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C(=O)OC2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
ad67823a-475a-4884-bfc6-484168faeaaf,PE45,CH3,,*C(=O)C(=O)OC(CS1)SCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(=O)OC(CS1)SCC1O*,PE45,1,wb97m-d3bj,RESP,,,,,,,206.24400000000009,161.81600000000003,-3494845.996961581,-9.265734044499624,-0.4201765333059749,2.4670560722349224,-0.3164392940887121,2.009037334018557,1.3964243005718031,17.505122221143154,19.046250199877832,17.25858875736581,16.21052770618581,1.1008450966632966,-0.8971963222133215,0.252460140205243,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,11373.489999999972/11373.489999999972/11373.489999999972/11373.489999999972/11373.489999999972/11373.489999999972/11373.489999999972/11373.489999999972/11373.489999999972/11373.489999999972,11373.489999999972,11373.48999999997,1.0,1.3992233092500002,21.414940935000004,0.078918828687914,3.84075599654885e-13,2173.157423713954,2146.3273203621266,2.1786814547692399e-10,2.151639904234676e-10,4591544636.176008,4648664782.00281,0.0001628587813329,5.428626044431179e-05,31.87162577629089,1.6639913688408918,2.947125437095933,0.0279067255122292,1.5110043243667572,0.1672559564515856,5.5005152622043954e-08,0.0051763834839465,0.0084912074065202,0.0512856564661919,0.0418945952692163,0.0527277466412449,0.0062574151480929,0.0,0.0014229520363727,0.0,0.1.1,1650.0,0.474957119073883,True,1600.0,50.0,8000.0,10.0,563.4066765285859,0.0607202831834392,-0.0008546533026289,1.790712321701755,-0.0002708909437878,1.461816711224643,,,,,,,,O=C1OC2CSC(CS2)OC(=O)C(=O)OC2CSC(CS2)OC(=O)C(=O)OC2CSC(CS2)OC(=O)C(=O)OC2CSC(CS2)OC(=O)C(=O)OC2CSC(CS2)OC(=O)C(=O)OC2CSC(CS2)OC(=O)C(=O)OC2CSC(CS2)OC(=O)C(=O)OC2CSC(CS2)OC(=O)C(=O)OC2CSC(CS2)OC(=O)C(=O)OC2CSC(CS2)OC1=O,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
b25609e7-4c7a-447a-8eb8-d404bdd2df6d,PE49,CH3,,*C(=O)C(=O)OCCCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(=O)OCCCCCCCCCCO*,PE49,1,wb97m-d3bj,RESP,,,,,,,228.28800000000007,236.24800000000005,-2026435.8352519143,-10.057236018964954,-0.2753214811257884,2.93293318512497,1.3112979120783248,-2.6183714736132586,0.1634799081069639,22.89688469207766,25.16838799784165,23.059488201111748,20.46277787727957,-2.421329332455751,0.6464513602824753,-0.3430416912151376,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6422.133999999959/6422.133999999959/6422.133999999959/6422.133999999959/6422.133999999959/6422.133999999959/6422.133999999959/6422.133999999959/6422.133999999959/6422.133999999959,6422.13399999996,6422.133999999959,1.0,1.0430494464,23.367381545000004,0.121339564534123,1.792708148447712e-12,3653.1524496142815,3418.988222300212,3.3875966746119126e-10,3.1706647946872744e-10,2952416476.8437343,3154485371.7701235,0.000524338726692,0.000174779575564,37.45837350845337,1.5700064062935728,2.6455340105199667,0.0968827424116081,1.4406691515495131,0.2797061681359584,7.340562666426066e-08,-0.0029121450735268,-0.0097697797574769,0.0593900019013001,0.1155032035545483,0.1085682878720368,0.0093213639694421,0.0,-0.0003947643303652,0.0,0.1.1,1150.0,0.4671272271456769,True,1100.0,50.0,8000.0,10.0,364.2845021665009,0.0079175116407506,-0.0007556482835552,1.266889636155682,-0.0003367914782347,1.114306593350448,,,,,,,,O=C1OCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCOC1=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
7b635cde-52e0-4b31-a4eb-f8ed468dd847,PE50,CH3,,*C(=O)C(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(=O)OCC(CC)(CC)CO*,PE50,1,wb97m-d3bj,RESP,,,,,,,186.2070000000001,185.48800000000008,-1716615.1234740063,-10.128248894479524,0.0241081965383651,1.6863541847538572,-1.286699250812177,-0.5316319469579972,0.9516107120928587,17.855230941341116,20.11373761920076,16.30633223742334,17.145622967399238,0.7986786551368205,-0.3225941478364516,0.1911298100000281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964,6919.728999999965,6919.728999999963,0.9999999999999998,1.0842709811,18.287650809999995,0.0908038931068145,5.455062993777508e-13,3107.0783466397684,3040.238657043212,2.867448016093391e-10,2.8057346581272757e-10,3487688384.950417,3564377294.670446,0.0002631321496657,8.771071655523707e-05,20.072709801673888,1.414859678855767,2.4813820873557395,0.0258291949885176,1.4375404023887373,0.2323809621789536,6.897798548053032e-08,0.0194321408429352,0.0236147393746922,0.0805645734671834,0.0372892226502751,0.0602633296099984,0.0099863298081571,0.0,0.0012306264257119,0.0,0.1.1,1150.0,0.4557252287728621,True,1150.0,50.0,8000.0,10.0,484.2614043137406,0.013438895057743,-0.0007765529712648,1.357164451636305,-0.0003422593962957,1.1468528351373088,,,,,,,,CCC1(CC)COC(=O)C(=O)OCC(CC)(CC)COC(=O)C(=O)OCC(CC)(CC)COC(=O)C(=O)OCC(CC)(CC)COC(=O)C(=O)OCC(CC)(CC)COC(=O)C(=O)OCC(CC)(CC)COC(=O)C(=O)OCC(CC)(CC)COC(=O)C(=O)OCC(CC)(CC)COC(=O)C(=O)OCC(CC)(CC)COC(=O)C(=O)OCC(CC)(CC)COC(=O)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
c05a1b83-3973-465a-8f9a-d0b8aa43baab,PE51,CH3,,*C(=O)C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE51,1,wb97m-d3bj,RESP,,,,,,,250.29400000000007,238.38400000000004,-2223496.8885288625,-10.156787371987836,-0.0237600688986747,0.939820230698989,0.3320058284939383,-0.491704079111849,-0.7288767347514415,24.46015131637196,27.580612177728582,21.09845235846908,24.701389412918207,1.707187552002129,1.002095446857612,-0.6826229098499658,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7038.301999999984/7038.301999999984/7038.301999999984/7038.301999999984/7038.301999999984/7038.301999999984/7038.301999999984/7038.301999999984/7038.301999999984/7038.301999999984,7038.301999999984,7038.301999999984,1.0,1.15169034055,20.335284685,0.0999469436680769,6.156035301154673e-13,3392.2524090633583,3239.9762684603984,2.8366598586408845e-10,2.70856932678275e-10,3532300089.4176145,3696875691.846044,0.0004056121252159,0.0001352040417386,25.27928416061401,1.4619081966626912,2.6513381455776166,0.0324376066817,1.4796722437468797,0.197227438490936,5.048280181529807e-08,0.0051430489391269,0.0083118104406045,0.0491910640632617,0.0641755450214441,0.0635287701089288,0.0059654897217188,0.0,0.0009117101958509,0.0,0.1.1,1600.0,0.4503777202703661,True,1550.0,50.0,8000.0,10.0,452.7397203631186,0.0327393697737195,-0.0006330485535161,1.3806470604185046,-0.0002217070676929,1.1944164311531449,,,,,,,,O=C1OCC2CC3C4CC(COC(=O)C(=O)OCC5CC6C7CC(COC(=O)C(=O)OCC8CC9C%10CC(COC(=O)C(=O)OCC%11CC%12C%13CC(COC(=O)C(=O)OCC%14CC%15C%16CC(COC(=O)C(=O)OCC%17CC%18C%19CC(COC(=O)C(=O)OCC%20CC%21C%22CC(COC(=O)C(=O)OCC%23CC%24C%25CC(COC(=O)C(=O)OCC%26CC%27C%28CC(COC(=O)C(=O)OCC%29CC%30C%31CC(COC1=O)C(C%31)C%30C%29)C(C%28)C%27C%26)C(C%25)C%24C%23)C(C%22)C%21C%20)C(C%19)C%18C%17)C(C%16)C%15C%14)C(C%13)C%12C%11)C(C%10)C9C8)C(C7)C6C5)C(C4)C3C2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
e127f437-9b03-4dd8-a0af-ea72d021dd00,PE52,CH3,,*C(=O)CC(=O)Oc1ccc(cc1)Cc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CC(=O)Oc1ccc(cc1)Cc2ccc(cc2)O*,PE52,1,wb97m-d3bj,RESP,,,,,,,268.26799999999974,245.67200000000005,-2414232.8949503866,-8.470435664362109,1.2053328067917342,3.4311577263273114,-2.548723583894997,-1.159239377740741,1.983183173821396,29.712838510229545,38.01047775079465,25.137120296324223,25.990917483569746,1.3412250092016174,2.039585558183347,-0.9045148778058736,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,8346.37800000003/8346.37800000003/8346.37800000003/8346.37800000003/8346.37800000003/8346.37800000003/8346.37800000003/8346.37800000003/8346.37800000003/8346.37800000003,8346.37800000003,8346.37800000003,1.0,1.2069042955,21.132769540000005,0.0937686335261742,9.096684150835932e-13,2893.7019753212817,2804.1459512391125,2.5288635745312755e-10,2.4508337696073164e-10,3955715933.396982,4083349200.517253,0.0002983340349324,9.9444678310802e-05,20.998661995887755,1.530342190467046,3.056594717554038,0.0369708540692546,1.5894189274974022,0.225154019506045,6.446931722557717e-08,0.0090331906125812,-0.0086836520084346,0.0595859918885163,0.0821391017257056,0.0475106980028468,0.0339189000682431,0.0001253355188626,0.0015244536977239,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1CC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Cc2ccc(cc2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
cecc5752-aae1-46c6-a6b6-71430fe2ca29,PE55,CH3,,*C(=O)C(=O)Oc1cc2c(cc1)ccc(c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(=O)Oc1cc2c(cc1)ccc(c2)O*,PE55,1,wb97m-d3bj,RESP,,,,,,,214.176,184.35200000000003,-2004297.8640072767,-8.356787150102093,-0.2145580373725724,1.2545934974252415,-1.2302397630524746,-0.2254313000666557,0.098466736193236,23.486764908701872,34.35243507413413,20.25364204083873,15.854217611132748,-0.462539543098469,1.664802710810028,3.666552660504056,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,45,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,9667.990000000058/9667.990000000058/9667.990000000058/9667.990000000058/9667.990000000058/9667.990000000058/9667.990000000058/9667.990000000058/9667.990000000058/9667.990000000058,9667.99000000006,9667.990000000056,0.9999999999999996,1.3279167702,24.87194186,0.1010434062810783,1.6083075433090585e-13,2403.0701055627405,2359.433180115237,2.0162162859435127e-10,1.97961301252278e-10,4960029924.548965,5051781291.5976,0.0001971979983316,6.573266611056457e-05,35.843698253631594,1.5856475978227873,3.3274964793604296,0.0505147336741243,1.6558529166377194,0.2489068658407192,7.800089392248392e-08,0.0008226375924867,0.0016907756388999,0.055557909865837,0.0826941047238498,0.0689723942230216,0.0375046707431729,0.0002977938373232,0.0013665792161276,0.0,0.1.1,1600.0,0.4994512835137432,True,1500.0,50.0,8000.0,10.0,563.0751031866503,0.0477705802692144,-0.0008597275076163,1.7273269945275085,-0.0002677563875183,1.394002794994827,,,,,,,,O=c1oc2ccc3ccc(cc3c2)oc(=O)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c(=O)oc2ccc3ccc(cc3c2)oc1=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
6c46a3f5-396d-4f62-8387-ee875d6c4071,PE57,CH3,,*C(=O)CCC(=O)Oc1ccc(cc1)C(C)(c2ccccc2)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)Oc1ccc(cc1)C(C)(c2ccccc2)c3ccc(cc3)O*,PE57,1,wb97m-d3bj,RESP,,,,,,,372.4199999999997,348.6240000000001,-3227762.1646792013,-8.466799756960574,1.2872263115619715,3.186273556460043,-0.5777122212105137,2.319456499704257,2.106824461610464,43.24592454661084,50.89013941789433,43.84014763006213,35.00748659187605,-0.9990843616746746,-1.8016439664407025,2.226913366222291,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7850.890000000024/7850.890000000024/7850.890000000024/7850.890000000024/7850.890000000024/7850.890000000024/7850.890000000024/7850.890000000024/7850.890000000024/7850.890000000024,7850.890000000024,7850.890000000025,1.0000000000000002,1.1471487615,19.686611100000004,0.0906190753858252,2.618512954109737e-13,2856.0042108779667,2791.5134881576905,2.6086848709198487e-10,2.549774758277973e-10,3833455961.206873,3922020020.841301,0.0002536353689931,8.454512299772732e-05,15.223693785190582,1.5598304180276878,3.0780720476337544,0.0443852326459456,1.5868968553772065,0.2147634057032219,6.555135877555388e-08,0.0064773074445938,0.0038518473864454,0.0541725998133119,0.0604932421150044,0.0599428854408123,0.0290647623200816,0.0004630604773433,0.0002977007056288,0.0,0.1.1,1350.0,0.4319109146665938,True,1350.0,50.0,8000.0,10.0,565.432081756303,0.0195721484154467,-0.000837120055887,1.499969777275451,-0.0003515678432322,1.2254229788726596,,,,,,,,CC1(c2ccccc2)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
2560a8f5-cc46-4916-b23e-47101adc1324,PE61,CH3,,*C(=O)CCC(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,PE61,1,wb97m-d3bj,RESP,,,,,,,300.3349999999998,263.7440000000001,-3459835.9072575285,-8.194779513815952,1.30412892399002,1.8307440324331508,-1.373154027842007,0.1242633911119172,-1.204421162941034,33.47681948385391,44.2677509969672,28.858396775452416,27.304310679142112,0.5957169629860883,1.6066951342302191,1.98584826581749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,30,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,9040.120000000032/9040.120000000032/9040.120000000032/9040.120000000032/9040.120000000032/9040.120000000032/9040.120000000032/9040.120000000032/9040.120000000032/9040.120000000032,9040.12000000003,9040.120000000035,1.0000000000000009,1.26351884145,19.480042120000007,0.0823920624537944,4.91843165645751e-13,2570.9953324103712,2519.340541354724,2.3888101960247773e-10,2.3408419168572355e-10,4187763031.461086,4273680488.160203,0.0002279031297742,7.59677099247363e-05,21.56683333206177,1.792391284220268,3.4455074519599145,0.0711369938789032,1.6288389017148523,0.2190788150357074,6.743997064589208e-08,-0.0021274918038405,0.0110625346882937,0.0499749307166663,0.0806316205409384,0.0476300466115125,0.0309936194018147,0.0001738267881327,0.0007397280921893,0.0,0.1.1,1450.0,0.4518063892064001,True,1400.0,50.0,8000.0,10.0,458.0082418653697,0.0296306095411682,-0.0008404896920281,1.585324766012817,-0.0002897464440879,1.3330798193044973,,,,,,,,O=C1CCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)O1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
26c7c602-6c35-42d0-89f4-931e6a5aeb22,PE62,CH3,,*C(=O)CCCCCCCCC(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)Oc1cccc(c1)O*,PE62,1,wb97m-d3bj,RESP,,,,,,,276.3319999999996,274.6480000000001,-2426899.2081163386,-8.682577184180426,1.7152444901076505,3.2692716697137683,-1.78740962690782,2.6418045136483856,-0.717058566434651,30.29357849602684,39.15555163350825,28.93524585165532,22.78993800291693,-0.2309875140383371,0.4172744368676187,-3.5252628500742302,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984,6938.369999999984,6938.369999999984,1.0000000000000002,1.1028113972000002,25.380256525000004,0.1258176397754432,1.2272155613571574e-12,3765.001376807986,3387.67779093027,3.6946132589582936e-10,3.3251057486165616e-10,2707507957.9483047,3007949901.3151927,0.00071366725942,0.0002378890864733,28.557908288955687,2.126186777432771,3.44256046122473,0.0900984457050814,1.5219637590271191,0.3113932877325823,7.499682221722518e-08,0.0305187663959372,-0.0231456843201488,0.0838880614248464,0.1144637995890302,0.0844684844449696,0.0208274897007545,0.000271369915989,0.0001010005812041,0.0,0.1.1,1250.0,0.4748028388383296,True,1200.0,50.0,8000.0,10.0,425.8244376271768,0.0166625189678118,-0.0007691595601781,1.3560162408070373,-0.0003360241774522,1.1715766100413163,,,,,,,,O=C1CCCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCCC(=O)Oc2cccc(c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
1098bed4-7817-44bc-a614-4ee68627dd27,PE64,CH3,,*C(=O)CCC(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,PE64,1,wb97m-d3bj,RESP,,,,,,,360.38699999999983,312.4560000000001,-4061458.842976755,-9.005992938364006,0.5765802190759515,5.084184034306559,0.2378287966941092,2.3953169367644738,4.478260994025471,37.34646342377281,46.741670542535786,33.65072139511415,31.646998333668503,0.2185932408985125,-1.9065452888572905,0.0335813860961301,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013,8679.358000000011,8679.358000000013,1.0000000000000002,1.2214106807,22.088948354999992,0.0957375872825411,4.3327777991148084e-13,2542.326498269396,2503.51881484993,2.686075277078911e-10,2.645066665981708e-10,3723613007.781743,3781280160.006676,0.0002057556387313,6.858521291045506e-05,23.337425243377684,1.7485362468996737,3.155681618861643,0.0334433855742258,1.5514977834215455,0.1999775913497306,6.440036009315777e-08,0.0084768851900211,0.0014525674721693,0.046882648716004,0.0574309830505222,0.0614868178779891,0.02267538599972,9.245883625611414e-05,0.0014798442070485,0.0,,,,,,,,,,,,,,,,,,,,,,Cc1cc2ccc1OC(=O)CCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCC(=O)Oc1ccc(cc1C)S2(=O)=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,True,True,,,GAFF2_mod
60bc6761-6657-488f-8f49-4b9417a8231e,PE66,CH3,,*C(=O)CCC(=O)OCC#CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OCC#CCO*,PE66,1,wb97m-d3bj,RESP,,,,,,,168.14800000000005,158.56000000000003,-1606841.7948161853,-10.077334143584052,1.5307038437581428,2.864241477316762,0.8319831870153713,2.740644170942918,0.0235105334277365,16.254939615251605,20.57560100333657,14.642856828954644,13.5463610134636,1.791756765745951,0.1150483420986803,1.4033499976262025,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996,8437.469999999998,8437.469999999994,0.9999999999999996,1.21378685985,20.112593964999995,0.0886626568405851,3.960065146151853e-13,2629.933015360527,2563.8414797347805,1.929512252082063e-10,1.8810493735780176e-10,5184874117.739183,5318653560.42404,0.0002270806184954,7.569353949849374e-05,22.2420711593628,1.7623407284259134,3.023637890527642,0.0374527031923413,1.5037610056460864,0.2342204407096192,7.337323630030162e-08,0.0167730967284072,-0.012920654855836,0.064569634312322,0.0763636587429372,0.0800617544802551,0.0087448527731621,0.0,0.0006280985283714,0.0,0.1.1,1350.0,0.4181617080049498,True,1400.0,50.0,8000.0,10.0,447.9048076459592,0.0196631817904706,-0.0008046355416424,1.5079736365278291,-0.0002911190314433,1.2779671228041145,,,,,,,,O=C1CCC(=O)OCC#CCOC(=O)CCC(=O)OCC#CCOC(=O)CCC(=O)OCC#CCOC(=O)CCC(=O)OCC#CCOC(=O)CCC(=O)OCC#CCOC(=O)CCC(=O)OCC#CCOC(=O)CCC(=O)OCC#CCOC(=O)CCC(=O)OCC#CCOC(=O)CCC(=O)OCC#CCOC(=O)CCC(=O)OCC#CCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
ee8b40a7-e3c4-499e-ba23-9d2c52eb8cde,PE70,CH3,,*C(=O)CCC(=O)Oc1cc2c(cc1)ccc(c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)Oc1cc2c(cc1)ccc(c2)O*,PE70,1,wb97m-d3bj,RESP,,,,,,,242.23000000000005,217.4480000000001,-2210881.6547934045,-8.145251138439114,0.6881992741339523,4.148622017933405,2.678391412189887,-0.494785759553077,-3.129292434869708,27.209361521362897,39.673295680043466,23.53760763634936,18.41718124769588,1.397976398537626,-0.2729707596955181,2.9033441650345964,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003,8508.120000000028,8508.120000000032,1.0000000000000004,1.2641295913,21.36209790500001,0.093700894574777,4.2240048510429413e-13,2684.660671185505,2598.938639799077,2.2526324937608567e-10,2.1807903357059142e-10,4441256063.966179,4587859478.299367,0.0002847543965314,9.49181321771397e-05,21.49516648864746,1.8710091903754853,3.5453382406985803,0.0540033973586464,1.635337595214852,0.2517445482414057,7.417867575765103e-08,0.0055615368698847,0.0003991451104941,0.0528518332582908,0.0768901559050632,0.0760603182251282,0.0378152613291789,0.0003907386711097,0.0017755588722556,0.0,0.1.1,1500.0,0.4394576259534191,True,1500.0,50.0,8000.0,10.0,517.8889368470648,0.0272574938138119,-0.0008036174128677,1.603115970697107,-0.0002733739690594,1.3285087573130856,,,,,,,,O=C1CCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCC(=O)Oc2ccc3ccc(cc3c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
a239eb64-e6a4-4333-8196-3d51a843199b,PE72,CH3,,*C(=O)CCC(=O)OCCSSCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OCCSSCCO*,PE72,1,wb97m-d3bj,RESP,,,,,,,236.31400000000008,205.34400000000005,-3704592.060892288,-9.33169626000879,1.0020744759793034,2.40088045072188,-0.0294747777273098,-2.2607654696786086,-0.8076494705286937,21.983111895439283,22.6238681107474,22.661025701841623,20.66444187372884,0.3765736114789603,1.0845835607698608,1.7924867317547468,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971,9010.001999999971,9010.001999999971,0.9999999999999998,1.2879989969,21.570619959999995,0.0914171536177755,5.980004518327637e-13,2594.471841681646,2463.7821708388087,2.1971612657502943e-10,2.0864998729017237e-10,4551485122.895139,4792792429.518208,0.0003510262863409,0.0001170087621136,23.903409591674805,2.0944945543778943,3.393979223834936,0.0710052887458062,1.516405179843778,0.1827421775234397,5.46857671874739e-08,0.0139525059978596,-0.0129400810006522,0.0600788911329916,0.047765730790086,0.0636475183199823,0.0083975285498722,0.0,0.0018400837333,0.0,0.1.1,1400.0,0.4157726083316138,True,1450.0,50.0,8000.0,10.0,376.7754635159224,0.0363399704744484,-0.0008417114739763,1.563069135601972,-0.0002756108063372,1.349776294155549,,,,,,,,O=C1CCC(=O)OCCSSCCOC(=O)CCC(=O)OCCSSCCOC(=O)CCC(=O)OCCSSCCOC(=O)CCC(=O)OCCSSCCOC(=O)CCC(=O)OCCSSCCOC(=O)CCC(=O)OCCSSCCOC(=O)CCC(=O)OCCSSCCOC(=O)CCC(=O)OCCSSCCOC(=O)CCC(=O)OCCSSCCOC(=O)CCC(=O)OCCSSCCO1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
1ce8423f-a5bf-4f42-bf88-d12b125d0790,PE73,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE73,1,wb97m-d3bj,RESP,,,,,,,358.39299999999974,332.46400000000006,-3124519.947337867,-8.367193868554414,-0.0726742661444592,1.9988657338580629,-1.5486584254837594,-1.004961590653358,0.7662724740466456,42.55017693790319,55.73165399638212,38.0634373907807,33.85543942654675,-1.6363554437318464,-1.416044257441652,-0.156777042297915,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285,7914.716000000028,7914.71600000003,1.0000000000000004,1.16615211115,21.993837029999987,0.1007487812354875,2.61003508367098e-13,2818.030723341318,2750.7283137966747,3.01657348088241e-10,2.944561688878115e-10,3316150535.5897765,3397316777.6266403,0.0002805990112412,9.35330037470777e-05,29.156653660774232,1.3154125488110413,2.925478721276633,0.0940678103450911,1.6155699218745043,0.2193732754060667,6.675484519851458e-08,0.0126172001967815,0.0041406105849612,0.0566986230317701,0.069726234997414,0.0527389082130793,0.0236311164429349,0.0004806932053179,-0.0006601112661924,0.0,0.1.1,1450.0,0.4843477280531307,True,1350.0,50.0,8000.0,10.0,520.1381831793675,0.0207840821762543,-0.0007854271280671,1.495108779883375,-0.0002344142022602,1.2085059177458413,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
8399f1b2-2505-4ba6-833b-d867edc936d4,PE74,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)C(C)(C)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)C(C)(C)c3ccc(cc3)O*,PE74,1,wb97m-d3bj,RESP,,,,,,,476.5719999999998,453.5040000000001,-4041324.701512403,-8.293862821289228,-0.0751002605237544,2.3170428950324826,-0.9874366268262564,2.0825197074110577,0.2382611039743075,58.097134641408566,67.84875604121169,63.61230175742442,42.830346125589614,-2.939962493448291,2.535914804390784,-6.726697100125831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,16,10,1032/1032/1032/1032/1032/1032/1032/1032/1032/1032,1032.0,0.0,7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225/7655.2220000000225,7655.222000000022,7655.222000000023,1.0000000000000002,1.1008189667,22.15684042500001,0.1035459593259046,5.84432070746402e-13,3177.6691913646264,3028.07860123028,3.9030712384202974e-10,3.719080262480705e-10,2571353819.361712,2698192212.6421165,0.0004621119237004,0.0001540373079001,24.02638828754425,1.2464099883155568,2.781679933140647,0.0653706620083898,1.5922531032549725,0.2381468582500464,6.808011323420797e-08,0.0013993866193864,0.0007696197885743,0.0460717248058167,0.0972718766716224,0.0502359804086519,0.0423829590038778,0.000348640234259,-0.0003333292821424,0.0,0.1.1,1350.0,0.4209060523396313,True,1350.0,50.0,8000.0,10.0,503.2049815506876,0.0270211866673758,-0.0007650483934261,1.4230987306488052,-0.0002407851570212,1.1592868584459748,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
40422e7f-8512-4978-88f8-a2b1a4b71f7b,PE75,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)C(C)(c2ccccc2)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)C(C)(c2ccccc2)c3ccc(cc3)O*,PE75,1,wb97m-d3bj,RESP,,,,,,,420.4639999999998,386.72800000000007,-3628214.467069851,-8.453967217276967,-0.0742055215875358,2.2543523068467723,-1.6756229882142266,0.6304013997058524,-1.3700313865026206,50.93335561181106,63.33532181053059,50.82435706516368,38.64038795973892,-0.632239375271749,0.2615545984795111,-6.186023124856669,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036/8018.886000000036,8018.886000000037,8018.886000000035,0.9999999999999998,1.14665174605,21.15667059500001,0.0961565561337771,8.828907680678227e-13,2907.659705325263,2758.675957578738,4.781920038561257e-10,4.536349178655635e-10,2093340600.761414,2205978705.2944217,0.0005206025567743,0.0001735341855914,25.15723516845703,1.312572661749903,2.930686973287753,0.0519857331719284,1.6180588096660302,0.2249002224822421,6.745509687960975e-08,-1.249353100135678e-05,0.0031751449155369,0.0344948092565549,0.0868251056659705,0.054063659685265,0.0466928490732012,0.0006306050282109,-0.0009694576114962,0.0,0.1.1,1350.0,0.3950734071428681,True,1400.0,50.0,8000.0,10.0,578.1977253476726,0.0248108329485969,-0.0008418345869129,1.539707585171347,-0.0002579727997078,1.202120027891947,,,,,,,,CC1(c2ccccc2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
2ff63c83-f197-4986-a05d-bf1a0c4ff702,PE76,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,PE76,1,wb97m-d3bj,RESP,,,,,,,380.377,317.75200000000007,-4255329.592325116,-9.23557952309076,-0.2299703988217617,5.064892213124758,0.045010150672634,4.9754501533939735,0.9465743436202606,41.1155730008459,52.65472583207966,38.04501164541583,32.64698152504221,-0.9351876899309162,1.7379578300303833,3.3514009349225606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044,9539.495000000044,9539.495000000046,1.0000000000000004,1.30064962465,25.99709884500001,0.1064656854703338,3.830477697134982e-13,2449.9884650080016,2340.1107355274403,2.9403616201065723e-10,2.8083623720914636e-10,3401740259.9195647,3561349592.1461616,0.0003740784893592,0.0001246928297864,48.33059622764588,1.5729928270958389,3.2215858406607314,0.0765526806179668,1.6274498497848997,0.2177585782564595,6.833621379138029e-08,-0.0003685241463631,0.0032529078570283,0.0375122085803874,0.0905343639824927,0.0575793865239405,0.028792732298234,0.0002778570081462,0.0001776461525933,0.0,0.1.1,1650.0,0.4118171488788684,True,1650.0,50.0,8000.0,10.0,621.5941071627019,0.052787924391435,-0.0008408029842913,1.7265924168811728,-0.0002535601803845,1.3615657504990497,,,,,,,,O=C1Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,True,True,,,GAFF2_mod
4d3df777-583b-4aaf-80d7-ebf8a8754c61,PE77,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)C2(CCCCC2)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)C2(CCCCC2)c3ccc(cc3)O*,PE77,1,wb97m-d3bj,RESP,,,,,,,398.4579999999997,370.8960000000001,-3431191.2298618,-8.287446804336536,-0.0788822086125133,1.9396354484288727,-1.4006936340623406,0.7053536581672584,-1.1413672648228417,47.11977346119736,58.85113985467592,45.396492268755146,37.11168826016103,-1.8891536418454984,-0.7636908489797827,-0.3618347962516564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023/7600.772000000023,7600.772000000024,7600.772000000021,0.9999999999999996,1.1266070328,20.29466843500001,0.0952505160487283,1.8108553693653696e-13,2869.2768564977328,2774.4616743642136,3.207491817377666e-10,3.101276705101285e-10,3119068413.1286664,3225475186.70346,0.0003376346263732,0.0001125448754577,28.428944509506227,1.3260765441064502,2.844640284083403,0.0644462294691232,1.5869983427770027,0.2139477568405639,6.618549543198286e-08,0.0030254095645758,0.0025002670007014,0.0435310654031063,0.0823944454802547,0.0573236874788198,0.0246838529813563,0.0001558389626574,0.0003331899690919,0.0,0.1.1,1400.0,0.4133079320231645,True,1400.0,50.0,8000.0,10.0,600.3870588407457,0.031370958115483,-0.0008094372032092,1.5322148088070378,-0.0002324221173494,1.1857824185009278,,,,,,,,O=C1Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2cccc(c2)C(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
b2127342-0f5f-4d45-8638-c51d844af5a6,PE78,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1c(C)cc(cc1(C))C(C)(C)c2cc(C)c(c(C)c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,[ERROR: The system is partially oriented.],3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,,True,False,False,*C(=O)c(ccc1)cc1C(=O)Oc1c(C)cc(cc1(C))C(C)(C)c2cc(C)c(c(C)c2)O*,PE78,1,wb97m-d3bj,RESP,,,,,,,414.5009999999997,398.5040000000001,-3537662.9933048044,-8.050292149499835,0.0105382299076675,2.065859596912983,2.0423458098000027,0.0489274140686434,0.3069292679142867,49.79655892627198,62.36627211668088,47.683240764830266,39.34016389730478,0.2538071685994929,3.592244625112022,1.2179056569877256,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002/7076.587000000002,7076.587000000002,7076.587000000003,1.0000000000000002,1.0236596933,22.431513250000013,0.1098915406950679,3.3837880557615e-13,2870.321763136624,2810.777879241746,4.0658594294917216e-10,3.9818368227357583e-10,2461816926.56866,2514267111.845358,0.0002860333972239,9.534446574131583e-05,26.40421405220032,1.239620539878853,2.588829151322913,0.1126265519145886,1.5327128274546604,,,,,,,,,,,,0.1.1,1200.0,0.4357033079898782,True,1200.0,50.0,8000.0,10.0,593.8207853829986,0.0272208339280214,-0.0008552669321434,1.4318561667665948,-0.0002884334772972,1.0952586794284638,,,,,,,,Cc1cc2cc(C)c1OC(=O)c1cccc(c1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1c(C)cc(cc1C)C2(C)C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
8e6f61d8-7f9c-48dd-916a-0ef18ffeefb9,PE79,CH3,,*C(=O)CCCCCCCCC(=O)Oc1cc2c(cc1)ccc(c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)Oc1cc2c(cc1)ccc(c2)O*,PE79,1,wb97m-d3bj,RESP,,,,,,,326.3919999999996,317.7440000000001,-2830522.805105778,-8.048531092435429,0.8254588671815849,2.573667824039944,-2.4350802668265583,0.8302596658168061,0.0694193771807422,37.9884606711942,46.11145095675659,36.546088161788994,31.30784289503701,4.195817258755184,6.885297211882895,1.6921106586428696,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999,7210.693999999999,7210.693999999997,0.9999999999999998,1.1159693301,22.83552525,0.1106177361018972,6.89864547780314e-13,3124.2580800663154,3061.3116561938136,2.8033193567242416e-10,2.7470381391042806e-10,3569153639.959468,3642791340.944398,0.0002552093431961,8.506978106539195e-05,33.34035954284668,1.7462872650816343,3.208217944233189,0.0506925843617389,1.569054071455651,0.2504715891376827,7.183883988447627e-08,0.0156528289748552,-0.0110611420500729,0.0522821378546385,0.0715770597560758,0.0943869782572495,0.027162901869724,0.0001703490888164,0.0003004753863959,0.0,0.1.1,1350.0,0.3309194953790604,True,1500.0,50.0,8000.0,10.0,458.9442191661875,0.0252013521653329,-0.0007625083289521,1.4088408923624358,-0.0002554971331987,1.176151035018876,,,,,,,,O=C1CCCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCCC(=O)Oc2ccc3ccc(cc3c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
c8f19952-f873-401d-9b6b-7089ce8a73b9,PE80,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,PE80,1,wb97m-d3bj,RESP,,,,,,,348.3789999999999,301.90400000000005,-3860287.190733744,-8.169374619295038,-0.0066184464135102,3.4783775461543445,-0.7943024784039652,-3.2743393137617582,0.8642314416556575,41.00400506750761,53.69041773407088,31.90060936318008,37.42098810527189,3.653624206719019,1.219619727491012,2.8078844316280245,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053,9436.303000000054,9436.30300000005,0.9999999999999996,1.260124175,23.878346834999995,0.0984290128316165,3.4061422379283533e-13,2401.492875224137,2366.5761113380604,2.7242686525537837e-10,2.6846701257371103e-10,3670781136.299968,3724947402.568725,0.0001996140532632,6.653801775440058e-05,23.109457878112792,1.511755695875568,3.3051139410477868,0.0759221049852695,1.671334270926142,0.2129697008269722,7.037577247414059e-08,0.0008801876185407,0.0063951927066285,0.0408126921662955,0.0672056633792198,0.0592475567013874,0.0384173188074099,0.0003546155566108,-0.0003435261091208,0.0,0.1.1,1450.0,0.4611564819749703,True,1400.0,50.0,8000.0,10.0,535.224183028148,0.0330525278602912,-0.0008577910889664,1.637957817599549,-0.0002729455776885,1.3249343566281366,,,,,,,,O=c1oc2ccc(cc2)sc2ccc(cc2)oc(=O)c2cccc(c2)c(=O)oc2ccc(cc2)sc2ccc(cc2)oc(=O)c2cccc(c2)c(=O)oc2ccc(cc2)sc2ccc(cc2)oc(=O)c2cccc(c2)c(=O)oc2ccc(cc2)sc2ccc(cc2)oc(=O)c2cccc(c2)c(=O)oc2ccc(cc2)sc2ccc(cc2)oc(=O)c2cccc(c2)c(=O)oc2ccc(cc2)sc2ccc(cc2)oc(=O)c2cccc(c2)c(=O)oc2ccc(cc2)sc2ccc(cc2)oc(=O)c2cccc(c2)c(=O)oc2ccc(cc2)sc2ccc(cc2)oc(=O)c2cccc(c2)c(=O)oc2ccc(cc2)sc2ccc(cc2)oc(=O)c2cccc(c2)c(=O)oc2ccc(cc2)sc2ccc(cc2)oc(=O)c2cccc1c2,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
303a495f-c414-4316-8cc9-303f857593d8,PE81,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,PE81,1,wb97m-d3bj,RESP,,,,,,,408.4309999999999,350.6720000000001,-4461906.929325173,-8.970138868414553,-0.1681351424988891,6.30608102756808,-4.099409560440838,4.329315000059729,-2.05390623259149,44.772819797407976,55.3781023440429,41.01905039414611,37.92130665403492,2.802227512817259,-0.5780953139345251,-2.916360709480069,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032/9015.552000000032,9015.55200000003,9015.552000000034,1.0000000000000004,1.21972083645,23.71725027,0.1004775282333864,5.485791270318098e-13,2731.6051653888576,2623.636740762942,3.5715955496551987e-10,3.4303191600347736e-10,2801497196.524003,2916755417.960185,0.0003955975754208,0.0001318658584736,52.88245547294617,1.4548086046530238,2.981634386188502,0.0330627524811786,1.5895992518667963,0.1936944337257892,5.8135146631100086e-08,0.0137390888376524,0.0140543049344866,0.0512563359755944,0.0456892868231641,0.0434408144950812,0.0248291625649522,0.0002148684919844,0.0004705716028735,0.0,0.1.1,1550.0,0.4458452391280149,True,1550.0,50.0,8000.0,10.0,555.5732661816819,0.0389852532887243,-0.0008037236387464,1.5992851151253995,-0.0002585976871931,1.2964277097405308,,,,,,,,Cc1cc2ccc1OC(=O)c1cccc(c1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)c1cccc(c1)C(=O)Oc1ccc(cc1C)S2(=O)=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,True,True,,,GAFF2_mod
82ea9131-e655-4cdd-a37b-0b4bdbbe7039,PE82,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cccc2)c2c1c3c(cccc4)c4ccc3O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1ccc(cccc2)c2c1c3c(cccc4)c4ccc3O*,PE82,1,wb97m-d3bj,RESP,,,,,,,416.4319999999999,369.4960000000001,-3621984.4847743954,-8.02538286356733,0.037870628546215,1.3544703730807286,-0.2686554096460309,1.2942517099436115,0.2955110382530727,49.17671059618467,50.39197403318027,57.02430576582225,40.113851989551485,7.524081504986395,3.0543973758238674,3.160632179435922,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062/8775.142000000062,8775.142000000062,8775.142000000062,1.0,1.17881157075,16.396451075000005,0.0705988075553316,2.499972440497747e-13,2722.93589421685,2646.15688573129,3.5958328534129153e-10,3.49439833765635e-10,2794400328.2612367,2875438529.7687926,0.000328924950856,0.0001096416502853,12.658734124660493,1.307163404702542,2.9307662572396547,0.0974992000433355,1.6197539481467895,0.1737222396807483,5.412197206820424e-08,0.0001164178053781,0.0043086018839419,0.0334081969215505,0.0576504693111392,0.0356183176334412,0.0414280638339195,0.0004162443130043,0.0007759279783734,0.0,0.1.1,1500.0,0.4482091123723404,True,1500.0,50.0,8000.0,10.0,519.7793702568408,0.03604073340036,-0.0007338734348287,1.5147189182269458,-0.000260240530005,1.268534305224759,,,,,,,,O=c1oc2ccc3ccccc3c2c2c(ccc3ccccc32)oc(=O)c2cccc(c2)c(=O)oc2ccc3ccccc3c2c2c(ccc3ccccc32)oc(=O)c2cccc(c2)c(=O)oc2ccc3ccccc3c2c2c(ccc3ccccc32)oc(=O)c2cccc(c2)c(=O)oc2ccc3ccccc3c2c2c(ccc3ccccc32)oc(=O)c2cccc(c2)c(=O)oc2ccc3ccccc3c2c2c(ccc3ccccc32)oc(=O)c2cccc(c2)c(=O)oc2ccc3ccccc3c2c2c(ccc3ccccc32)oc(=O)c2cccc(c2)c(=O)oc2ccc3ccccc3c2c2c(ccc3ccccc32)oc(=O)c2cccc(c2)c(=O)oc2ccc3ccccc3c2c2c(ccc3ccccc32)oc(=O)c2cccc(c2)c(=O)oc2ccc3ccccc3c2c2c(ccc3ccccc32)oc(=O)c2cccc(c2)c(=O)oc2ccc3ccccc3c2c2c(ccc3ccccc32)oc(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
73927487-75be-476c-aef3-8baa8b97f039,PE83,CH3,,*C(=O)CCCCCCCCC(=O)OCC#CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)OCC#CCO*,PE83,1,wb97m-d3bj,RESP,,,,,,,252.3100000000001,261.1360000000001,-2226458.602912308,-9.810655908556107,1.7242694120879414,1.808898508456832,0.5734454331168427,1.694924222370705,0.2655297150148124,27.66322608310894,34.34500180000017,26.478112658356945,22.166563790969708,3.086729334526906,-1.2303435294926,1.5615259796197047,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,26,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974,6590.129999999974,6590.129999999974,1.0,1.06108869665,22.207346150000014,0.1135429759838343,9.67289302918798e-13,3334.2335034244165,3184.4506395050093,2.4598731285163646e-10,2.3493272040982736e-10,4065525690.922519,4256688458.325477,0.0003606512399117,0.0001202170799705,21.73719242095948,1.5089276704292982,2.7550150179834865,0.0598011556429394,1.4986952150301236,0.2919548147928388,8.252165751151625e-08,0.0005347221062503,0.0102648886832284,0.0658020636478876,0.0909371594114407,0.1148854568546894,0.0090835298704221,0.0,0.0004469942189201,0.0,0.1.1,1200.0,0.4322308019897567,True,1200.0,50.0,8000.0,10.0,392.3996926990702,0.013060405830317,-0.0007262204938919,1.2940724934205363,-0.000294761342013,1.1247680548110806,,,,,,,,O=C1CCCCCCCCC(=O)OCC#CCOC(=O)CCCCCCCCC(=O)OCC#CCOC(=O)CCCCCCCCC(=O)OCC#CCOC(=O)CCCCCCCCC(=O)OCC#CCOC(=O)CCCCCCCCC(=O)OCC#CCOC(=O)CCCCCCCCC(=O)OCC#CCOC(=O)CCCCCCCCC(=O)OCC#CCOC(=O)CCCCCCCCC(=O)OCC#CCOC(=O)CCCCCCCCC(=O)OCC#CCOC(=O)CCCCCCCCC(=O)OCC#CCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
1e084b4e-0e87-480d-840d-a113be009319,PE84,CH3,,*C(=O)c(ccc1)cc1C(=O)OC(C1CO1)C(C2CO2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OC(C1CO1)C(C2CO2)O*,PE84,1,wb97m-d3bj,RESP,,,,,,,276.24399999999974,242.69600000000003,-2609005.906027483,-9.989181905746564,-0.0770907422836172,2.3323427929700102,-1.831740241147308,1.438694526551134,0.1212792321568542,26.856735836860462,33.913322779176106,18.76187082739998,27.89501390400532,0.8854657263342587,2.4193764959854347,-1.3909292657898509,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001,8593.63400000001,8593.634000000007,0.9999999999999998,1.2485991634500002,18.515932640000003,0.0807308416515489,1.4686008462468545e-13,2618.4538822417016,2546.966364935396,2.4958080126514207e-10,2.4277679779794773e-10,4018300150.463797,4131252098.888033,0.0002724680476668,9.082268255560376e-05,15.548181184768676,2.181944417587524,3.5060350495645496,0.0496416806834155,1.5244968455123236,0.1841403593734015,5.63223824811988e-08,0.0007501524380712,0.0041247302682558,0.0426512747974412,0.066115092388103,0.0488263394207153,0.0192152968549227,0.0001774803482004,0.0022799928576917,0.0,0.1.1,1500.0,0.4168136263256984,True,1550.0,50.0,8000.0,10.0,562.5441715471085,0.0681099447264283,-0.0008233167164168,1.6217083727940491,-0.0002786756316057,1.3153237049485034,,,,,,,,O=C1OC(C2CO2)C(C2CO2)OC(=O)c2cccc(c2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2cccc(c2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2cccc(c2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2cccc(c2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2cccc(c2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2cccc(c2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2cccc(c2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2cccc(c2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2cccc(c2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
ae3073bf-b51c-4edf-b5e0-b4031d11fbf8,PE85,CH3,,*C(=O)c(ccc1)cc1C(=O)OC/C=C/CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OC/C=C/CO*,PE85,1,wb97m-d3bj,RESP,,,,,,,218.20800000000008,201.40000000000003,-2010587.3113315569,-9.906254559452655,0.0137075547887522,3.396037185588771,2.6398575080512536,1.966046599890836,0.8359914294685136,23.635358875482414,30.42225802541414,16.502138108929813,23.981680492103298,2.654371111728421,0.5878760752067569,-0.9943986255045748,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017,8321.974000000017,8321.974000000017,1.0,1.21525569685,21.78683832999999,0.0968408065716549,4.455542827283373e-13,2786.412836077352,2703.2717601469694,2.503329048112442e-10,2.428640071469648e-10,3994766658.39052,4117627784.314596,0.0002902709264833,9.675697549444587e-05,29.169891602516174,1.453461698692455,2.9447912932843066,0.0357878566154254,1.578394625748533,0.2232857495260116,6.593983845165287e-08,0.0112166258835691,0.0114189442600262,0.0599085988623455,0.0592110886145108,0.0510394166536972,0.0285355661202252,0.0001925369448637,0.0017629721867735,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OC/C=C/COC(=O)c2cccc(c2)C(=O)OC/C=C/COC(=O)c2cccc(c2)C(=O)OC/C=C/COC(=O)c2cccc(c2)C(=O)OC/C=C/COC(=O)c2cccc(c2)C(=O)OC/C=C/COC(=O)c2cccc(c2)C(=O)OC/C=C/COC(=O)c2cccc(c2)C(=O)OC/C=C/COC(=O)c2cccc(c2)C(=O)OC/C=C/COC(=O)c2cccc(c2)C(=O)OC/C=C/COC(=O)c2cccc(c2)C(=O)OC/C=C/COC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
0869b6ed-2165-4ce5-80b0-b441c07a04c6,PE86,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1cccc(c1)O*,PE86,1,wb97m-d3bj,RESP,,,,,,,240.21400000000003,211.72000000000008,-2207715.884220342,-8.836535027839544,-0.0700668710671484,4.1198206440207485,-3.681877116409689,-1.8428545342762832,0.1434928710966347,26.734745569433183,38.6519643967351,20.25448591864012,21.29778639292432,1.622547398592533,-0.4943402436714087,-3.859716046928826,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005,9158.20200000005,9158.20200000005,1.0,1.2642838183,22.331835760000008,0.093721297860395,9.616042148220776e-13,2677.8381999191065,2661.751730878448,2.984650164546248e-10,2.966770095587682e-10,3351333948.7233543,3371441714.1911354,0.0001378705666422,4.595685554740299e-05,26.24207094860077,1.5989688409504783,3.249739583482249,0.0401672055147772,1.6281187740861447,0.2502392401188406,7.391396511484017e-08,0.00646202719804,0.0012524798827583,0.0536727522646669,0.087347387134297,0.0618754338640187,0.0365827620139716,0.0005276942653078,0.0025187034957799,0.0,0.1.1,1500.0,0.4684939564727164,True,1450.0,50.0,8000.0,10.0,550.2863643464588,0.0374866341014443,-0.0008575996896373,1.656433876653857,-0.0002999169821136,1.349548687071742,,,,,,,,O=C1Oc2cccc(c2)OC(=O)c2cccc(c2)C(=O)Oc2cccc(c2)OC(=O)c2cccc(c2)C(=O)Oc2cccc(c2)OC(=O)c2cccc(c2)C(=O)Oc2cccc(c2)OC(=O)c2cccc(c2)C(=O)Oc2cccc(c2)OC(=O)c2cccc(c2)C(=O)Oc2cccc(c2)OC(=O)c2cccc(c2)C(=O)Oc2cccc(c2)OC(=O)c2cccc(c2)C(=O)Oc2cccc(c2)OC(=O)c2cccc(c2)C(=O)Oc2cccc(c2)OC(=O)c2cccc(c2)C(=O)Oc2cccc(c2)OC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
826ae0dd-f066-40bb-ad13-30ca11814c87,PE87,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1c(ccc2)c(ccc1)c2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1c(ccc2)c(ccc1)c2O*,PE87,1,wb97m-d3bj,RESP,,,,,,,290.2739999999998,255.25600000000009,-2611335.995464806,-8.052345975581364,0.0181606912825163,4.647197749437109,-0.3126608085905294,-2.341752093692868,4.001860476432171,33.83791215748681,43.98646875565237,27.74622778688248,29.78103992992559,1.047036604261121,-0.6649202712710812,2.4634559625898587,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059,9028.56400000006,9028.56400000006,1.0000000000000002,1.241701473,24.497744165,0.1036943005125632,7.446119027142812e-14,2476.66352991193,2433.9058773999504,2.6618296491371703e-10,2.6158683770127543e-10,3756960068.575789,3822955595.723104,0.0002170084391371,7.233614637905718e-05,32.69823818016052,1.4251358238603158,3.150541533166696,0.0860492094599804,1.6508802831539238,0.2385047066093744,7.755552613594096e-08,0.0165738327259461,0.0133839365327196,0.0506067708079495,0.0810524445560954,0.0447875647888083,0.0320677802418882,0.000339806330665,-0.0003074293746979,0.0,0.1.1,1550.0,0.4932446552737167,True,1450.0,50.0,8000.0,10.0,581.3251767726821,0.0469091064312734,-0.0008448393085809,1.6569153083203774,-0.0002234887992239,1.2957086136306213,,,,,,,,O=c1oc2cccc3c(cccc23)oc(=O)c2cccc(c2)c(=O)oc2cccc3c(cccc23)oc(=O)c2cccc(c2)c(=O)oc2cccc3c(cccc23)oc(=O)c2cccc(c2)c(=O)oc2cccc3c(cccc23)oc(=O)c2cccc(c2)c(=O)oc2cccc3c(cccc23)oc(=O)c2cccc(c2)c(=O)oc2cccc3c(cccc23)oc(=O)c2cccc(c2)c(=O)oc2cccc3c(cccc23)oc(=O)c2cccc(c2)c(=O)oc2cccc3c(cccc23)oc(=O)c2cccc(c2)c(=O)oc2cccc3c(cccc23)oc(=O)c2cccc(c2)c(=O)oc2cccc3c(cccc23)oc(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
2a98889b-eff2-41b7-8327-865e178857cb,PE88,CH3,,*C(=O)c(ccc1)cc1C(=O)Oc1cc2c(cc1)ccc(c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)Oc1cc2c(cc1)ccc(c2)O*,PE88,1,wb97m-d3bj,RESP,,,,,,,290.2739999999998,255.18400000000003,-2611337.1259999163,-8.217628300986497,-0.0219839698120307,2.2343266540392355,-1.9715697708143127,-0.0816534965490015,1.0480748743590245,34.66106726057423,49.97951775040882,30.71451396226984,23.28917006904404,-1.6807499921093638,0.8900290171534593,4.006620248504812,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059,9028.56400000006,9028.56400000006,1.0000000000000002,1.2644076088000002,25.40997076499999,0.1075555825375056,9.316636965936125e-14,2506.7250189218216,2458.65392735889,2.303247470738898e-10,2.2590754912523176e-10,4341748486.393671,4426642100.034351,0.000215983782752,7.199459425067867e-05,29.31476679992676,1.4510692542571535,3.296465991006965,0.0666687897906972,1.6868303817366497,0.2332813626463399,7.360142913535498e-08,-0.0018825880495932,0.0063689407877646,0.0323270681370025,0.0977788623263238,0.0561340130685296,0.0425769015164337,0.0004607421087041,-0.0004825772488253,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1Oc2ccc3ccc(cc3c2)OC(=O)c2cccc(c2)C(=O)Oc2ccc3ccc(cc3c2)OC(=O)c2cccc(c2)C(=O)Oc2ccc3ccc(cc3c2)OC(=O)c2cccc(c2)C(=O)Oc2ccc3ccc(cc3c2)OC(=O)c2cccc(c2)C(=O)Oc2ccc3ccc(cc3c2)OC(=O)c2cccc(c2)C(=O)Oc2ccc3ccc(cc3c2)OC(=O)c2cccc(c2)C(=O)Oc2ccc3ccc(cc3c2)OC(=O)c2cccc(c2)C(=O)Oc2ccc3ccc(cc3c2)OC(=O)c2cccc(c2)C(=O)Oc2ccc3ccc(cc3c2)OC(=O)c2cccc(c2)C(=O)Oc2ccc3ccc(cc3c2)OC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
f71d8154-39a9-4b3f-999a-058edb061051,PE92,CH3,,*C(=O)CCCCC(=O)Oc1cc2c(cc1)ccc(c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)Oc1cc2c(cc1)ccc(c2)O*,PE92,1,wb97m-d3bj,RESP,,,,,,,270.2839999999997,250.7680000000001,-2417430.896536641,-8.119887666179299,0.7067807422895647,4.098441043834376,2.7157209840070555,-2.580965624634008,1.6615339211907585,30.414328427945595,40.62600289948387,22.294127340786805,28.322855043566104,-2.957935307924,-2.3152819855474043,4.850896271382284,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,7868.306000000016/7868.306000000016/7868.306000000016/7868.306000000016/7868.306000000016/7868.306000000016/7868.306000000016/7868.306000000016/7868.306000000016/7868.306000000016,7868.306000000016,7868.306000000016,1.0,1.2026302589500002,22.102045405000013,0.1016023427260714,7.736410093952909e-13,3006.619941226776,2942.3579411641795,2.2566484676976639e-10,2.2084372354434158e-10,4431525237.943709,4528224924.644399,0.0002407883790835,8.026279302783987e-05,20.362439432144164,2.0462776539400616,3.601209810572893,0.0382511774261404,1.5984155143869292,0.2490709697070417,6.8883063119191e-08,0.0095145289164544,-0.0124258939935269,0.0532937210165782,0.0737898984851639,0.0840241145691782,0.0380989459940153,0.0004837177203285,0.0022919369988499,0.0,0.1.1,1400.0,0.4063106053218699,True,1450.0,50.0,8000.0,10.0,506.6894453971015,0.0269328301360101,-0.0007777207193012,1.5185018084867752,-0.0002730636756511,1.2627974109239497,,,,,,,,O=C1CCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCC(=O)Oc2ccc3ccc(cc3c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
3cfa3dda-e287-447f-ba02-69290bfb65bc,PE93,CH3,,*C(=O)CCCCC(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OCC(COC(CCCC1)C1OC)O*,PE93,1,wb97m-d3bj,RESP,,,,,,,314.3779999999996,309.6720000000001,-2831541.602900326,-9.20651011147896,1.4617264545796098,4.895711997656359,4.080571519711289,1.914068040055612,1.9113543822523296,30.70252117703032,35.60975571998254,29.42800130721379,27.06980650389461,1.0423167729105918,0.5406103445099288,1.5658537422803225,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6632.0079999999625/6632.0079999999625/6632.0079999999625/6632.0079999999625/6632.0079999999625/6632.0079999999625/6632.0079999999625/6632.0079999999625/6632.0079999999625/6632.0079999999625,6632.0079999999625,6632.007999999963,1.0000000000000002,1.0960252265,17.180367359999998,0.0875075290949266,5.25165827539625e-13,3398.157062761853,3330.0988769933374,2.6277281551512806e-10,2.5751123784344907e-10,3805681868.711897,3883426816.793703,0.0002551183309583,8.503944365279996e-05,16.058068221092224,1.445220489547803,2.554873197856136,0.0639832740858501,1.4524643569837894,0.2267316605919764,6.0876289069906e-08,0.0064322530269039,-0.0010196014837116,0.0575242257263873,0.0742306657582101,0.0803645444438646,0.0091948204981679,0.0,4.752622153942983e-06,0.0,0.1.1,1400.0,0.4935490762748833,True,1250.0,50.0,8000.0,10.0,455.9221959535576,0.0185241561315277,-0.0007859825204954,1.3666690419208416,-0.0003519255899165,1.1687728529624553,,,,,,,,COC1CCCCC1OCC1COC(=O)CCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
63a72866-3b86-4979-b650-25606271007c,PE94,CH3,,*C(=O)CCCCC(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,PE94,1,wb97m-d3bj,RESP,,,,,,,360.38699999999983,313.29600000000005,-4061431.615832279,-9.077680097761409,0.5640960152639377,7.1793099091595165,3.4391665806323832,3.600179129840236,5.172362539060868,37.43349204876618,47.11682725833372,32.16395379529457,33.01969509267026,-3.5391967228814334,-1.27180127702698,-0.971771639315759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013/8679.358000000013,8679.358000000011,8679.358000000013,1.0000000000000002,1.2661217508,22.387283295000017,0.09703062608632,2.383719566621132e-13,2593.580320333099,2511.985741308218,2.2788982708763326e-10,2.2071767496959087e-10,4389364037.859573,4531896650.953962,0.0002798970578853,9.3299019295104e-05,21.36044505405426,1.812578018718176,3.301891599687324,0.0669630325226584,1.5777558686213615,0.2105923990762593,6.413092740190213e-08,0.0138263434296274,-0.0052072161618118,0.0541919085579476,0.057882108908791,0.0671433599294197,0.0223946814508913,0.0001672647689466,0.0001939481924473,0.0,0.1.1,1600.0,0.4299699717688576,True,1600.0,50.0,8000.0,10.0,444.5335458814324,0.0330667666300182,-0.000716223999146,1.53408828626652,-0.0002489135438619,1.3263531125516244,,,,,,,,O=C1CCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,True,True,,,GAFF2_mod
7ab8e81d-24c4-4840-a599-230d32dfbefe,PE96,CH3,,*C(=O)c(ccc1)cc1C(=O)OC(C)(C)C#CC(C)(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OC(C)(C)C#CC(C)(C)O*,PE96,1,wb97m-d3bj,RESP,,,,,,,272.29999999999967,262.4320000000001,-2420438.0511501846,-9.93279776551173,-0.0147784846130574,1.4716911385439182,-0.8307970993312039,0.803070512731332,0.9114432174266192,30.447795543597035,35.184479362985265,33.88459617777863,22.27431109002721,0.8723184088090172,-4.905455960874578,1.330130183644338,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7654.470000000005/7654.470000000005/7654.470000000005/7654.470000000005/7654.470000000005/7654.470000000005/7654.470000000005/7654.470000000005/7654.470000000005/7654.470000000005,7654.470000000004,7654.470000000006,1.0000000000000002,1.0555369386500002,21.35081315000001,0.0997850190810723,4.084039208180421e-13,2928.888191986486,2913.518928978606,3.529225296781702e-10,3.5107648465702843e-10,2834722684.9331074,2849706347.1400027,0.0001376509260675,4.588364202250629e-05,30.2067027168274,1.3723288094699786,2.644184069852273,0.0395837910985082,1.5072674813656315,0.2309077444030748,7.468996736790655e-08,0.0024371189891832,-0.0105786303274363,0.0507933965330297,0.078615778791712,0.0831453083056001,0.0255797972599595,0.0002404267470897,0.0006745481039367,0.0,,,,,,,,,,,,,,,,,,,,,,CC1(C)C#CC(C)(C)OC(=O)c2cccc(c2)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)c2cccc(c2)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)c2cccc(c2)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)c2cccc(c2)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)c2cccc(c2)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)c2cccc(c2)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)c2cccc(c2)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)c2cccc(c2)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)c2cccc(c2)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)c2cccc(c2)C(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
a42a47a8-6926-4f6d-b36a-69946da5e6ef,PE97,CH3,,*C(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)O*,PE97,1,wb97m-d3bj,RESP,,,,,,,308.41799999999944,325.24000000000007,-2639631.5694727795,-9.712109876609794,1.8799523089479628,2.381845916306071,-1.148999438246364,-2.051367978338467,-0.3806306311649093,33.62328877356518,34.35151737780639,34.465445278743175,32.05290366414598,2.3274284313479225,-1.6235434221164615,2.0126358270138835,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,20,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,6198.429999999965/6198.429999999965/6198.429999999965/6198.429999999965/6198.429999999965/6198.429999999965/6198.429999999965/6198.429999999965/6198.429999999965/6198.429999999965,6198.429999999965,6198.429999999964,1.0,0.97722184275,21.09369501,0.111888033707485,1.0575067147854246e-12,3787.718851200717,3640.3722519170055,3.8448695602948915e-10,3.6953181476863845e-10,2601535306.932641,2706721051.878163,0.0004291932767049,0.0001430644255683,32.19774490070343,1.302339307434189,2.40485021843629,0.0756433738209761,1.4500037624096362,0.2721036475435606,7.351288424158995e-08,0.0160916284898756,-0.0400350445520593,0.0718138354650956,0.0948010198116565,0.1219886572959363,0.0072188803350754,0.0,0.0002246706979802,0.0,0.1.1,1100.0,0.3997518728779619,True,1150.0,50.0,8000.0,10.0,414.5084418146458,0.0077067055557912,-0.0007314142361125,1.219269464182711,-0.0003049568386713,1.0424992728690348,,,,,,,,CC1(C)C#CC(C)(C)OC(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)OC(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)OC(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)OC(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)OC(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)OC(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)OC(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)OC(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)OC(=O)CCCCCCCCC(=O)OC(C)(C)C#CC(C)(C)OC(=O)CCCCCCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
d14ceb14-96d3-43c9-846b-16134b0d94bd,PE98,CH3,,*C(=O)CCCCC(=O)OCCSCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OCCSCCO*,PE98,1,wb97m-d3bj,RESP,,,,,,,232.30100000000013,220.75200000000007,-2865530.1064684074,-9.039725107695729,1.9262370651352565,2.2459396178049293,1.9168418796713704,0.6994867146566349,-0.9384456889892708,22.60242717613577,25.20033427429565,20.432627377274965,22.17431987683669,1.1206702586233743,-2.6121032215689244,-0.6466893657279617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7463.701999999968/7463.701999999968/7463.701999999968/7463.701999999968/7463.701999999968/7463.701999999968/7463.701999999968/7463.701999999968/7463.701999999968/7463.701999999968,7463.701999999967,7463.701999999969,1.0000000000000004,1.1722570199499998,21.320270905,0.101162637574677,1.7176972780953693e-12,3396.83012957719,3079.5485312865067,3.5409857673172764e-10,3.2099680325386646e-10,2825944990.936049,3116644951.4299164,0.0006618435398582,0.000220614513286,26.54640774536133,1.8866950502008308,3.09850737129292,0.0316224227041736,1.487216299363374,0.2003980029192329,5.032649884351927e-08,0.0094614720331354,-0.0031778251240599,0.0643392720994831,0.0614700467618959,0.0603999424847761,0.0068133225327942,0.0,0.001091772131208,0.0,0.1.1,1300.0,0.4364600843062411,True,1300.0,50.0,8000.0,10.0,348.8807469250685,0.0208372767675494,-0.000792037176964,1.4163838282067465,-0.0002612131627274,1.231189549634116,,,,,,,,O=C1CCCCC(=O)OCCSCCOC(=O)CCCCC(=O)OCCSCCOC(=O)CCCCC(=O)OCCSCCOC(=O)CCCCC(=O)OCCSCCOC(=O)CCCCC(=O)OCCSCCOC(=O)CCCCC(=O)OCCSCCOC(=O)CCCCC(=O)OCCSCCOC(=O)CCCCC(=O)OCCSCCOC(=O)CCCCC(=O)OCCSCCOC(=O)CCCCC(=O)OCCSCCO1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
b0800a4d-a69d-470b-8dc4-f3826a2da8db,PE100,CH3,,*C(=O)CCCCC(=O)OC/C=C/CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OC/C=C/CO*,PE100,1,wb97m-d3bj,RESP,,,,,,,198.2180000000001,195.88000000000005,-1816701.8489240785,-9.636378304427236,1.1205669481249454,4.433430431784342,-3.202989936552171,0.2123655616040854,3.057950576458292,19.5394473901041,20.50572765370449,20.778356381553465,17.334258135054352,-2.327960328288782,1.2124820206951563,0.8967678887151215,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,6967.699999999973/6967.699999999973/6967.699999999973/6967.699999999973/6967.699999999973/6967.699999999973/6967.699999999973/6967.699999999973/6967.699999999973/6967.699999999973,6967.699999999973,6967.699999999972,0.9999999999999998,1.1251421449,23.316947549999973,0.1152970059691739,1.3021212333574018e-12,3265.554974574008,3146.45962707661,2.5038097029730923e-10,2.4124442515613463e-10,3994750317.518328,4145862850.509885,0.0003344058548582,0.000111468618286,27.74899988079071,1.9838692591750984,3.1492610260772027,0.036892420771982,1.471527018746888,0.2599511616725467,7.075015092742492e-08,0.0228615004174242,-0.0012583104608375,0.0697958622511548,0.0734927946825514,0.0692392047771262,0.0253150725348484,0.0,0.0005050374702792,0.0,0.1.1,1200.0,0.4151720228116442,True,1200.0,50.0,8000.0,10.0,374.2512408208671,0.0177595134748797,-0.0008062736276811,1.3711942534583463,-0.0003767895265179,1.2104592956852032,,,,,,,,O=C1CCCCC(=O)OC/C=C/COC(=O)CCCCC(=O)OC/C=C/COC(=O)CCCCC(=O)OC/C=C/COC(=O)CCCCC(=O)OC/C=C/COC(=O)CCCCC(=O)OC/C=C/COC(=O)CCCCC(=O)OC/C=C/COC(=O)CCCCC(=O)OC/C=C/COC(=O)CCCCC(=O)OC/C=C/COC(=O)CCCCC(=O)OC/C=C/COC(=O)CCCCC(=O)OC/C=C/CO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
25941d05-50b6-4e8b-9001-fca45719de1b,PE101,CH3,,*C(=O)CCCCC(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)Oc1cccc(c1)O*,PE101,1,wb97m-d3bj,RESP,,,,,,,220.22400000000007,206.64000000000004,-2013814.8079708244,-8.575089225829966,1.409358913675019,2.796288646798149,1.919831417198561,-1.6092765849501798,-1.2424598178133064,22.451972081048453,26.669320877556856,23.49749163979688,17.18910372579162,-1.655698947647155,0.9290747307876712,2.233361703247745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002,7737.910000000002,7737.910000000001,1.0,1.20282745655,22.169519809999983,0.1029395065205353,8.552820913689631e-13,3261.2213512044978,2940.531581813698,2.932938500142417e-10,2.644545911459046e-10,3409898097.672869,3781739296.935823,0.0006134919445112,0.000204497314837,27.235386471748352,2.1821691255997147,3.52582521258873,0.0303468793108271,1.5309004170712788,0.2305702774238076,5.8778664198214265e-08,0.0129027883917217,-0.0077779296704025,0.0632969254858759,0.0616955606508694,0.0711722195682006,0.0269693970828247,0.000230027592497,0.0020812883222206,0.0,0.1.1,1350.0,0.4648862292161124,True,1300.0,50.0,8000.0,10.0,411.9833480779885,0.0223572669657053,-0.0008197237216337,1.4949070017799084,-0.0002651742336221,1.2664418470339738,,,,,,,,O=C1CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
0dc0a65f-2cce-4ffa-b9ba-11f162a1c617,PE103,CH3,,*C(=O)CC(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CC(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,PE103,1,wb97m-d3bj,RESP,,,,,,,318.30599999999987,262.91200000000003,-3751591.7751777777,-9.237525291994864,0.3331074126965895,6.134993112523444,0.4142044289308801,6.1103500504003945,-0.3608288283050923,31.924689584526977,38.92351480489822,28.29517138467752,28.5553825640052,2.126293266770169,-1.7899117242475984,-0.2516325388406294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,9897.556000000031/9897.556000000031/9897.556000000031/9897.556000000031/9897.556000000031/9897.556000000031/9897.556000000031/9897.556000000031/9897.556000000031/9897.556000000031,9897.55600000003,9897.556000000031,1.0000000000000002,1.3275204143,20.94667486000001,0.0839070226571999,4.694406679721606e-13,2439.960728965167,2375.878209517612,2.5440414211691417e-10,2.4769595482863367e-10,3937619379.54514,4043505465.9261527,0.0002683708277082,8.945694256940999e-05,15.80987609243393,1.6733860961549532,3.190528568886114,0.085730682301619,1.5865504948570532,0.2044691318010978,6.312533678839408e-08,0.0100636749123335,-0.0114255263795734,0.0586575473789721,0.0713179155081495,0.051292551634376,0.0221858430077946,5.106969998057296e-05,0.0023260560390647,0.0,0.1.1,1700.0,0.4776682139472542,True,1650.0,50.0,8000.0,10.0,593.7567573964236,0.0499482052452505,-0.0007671873230245,1.6885757047035397,-0.0002884425403707,1.4043177549345582,,,,,,,,O=C1CC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,True,True,,,GAFF2_mod
3e9b5b64-e932-4ea0-936c-1551e0c8b59d,PE105,CH3,,*C(=O)CCCCC(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,PE105,1,wb97m-d3bj,RESP,,,,,,,388.4409999999998,346.1760000000001,-4268007.518904454,-8.935331790266087,0.6371306259254268,6.819488806131596,5.388190031639843,2.282770848059656,-3.5016843111765743,40.485511081558776,43.71722903445265,40.8275104778762,36.9117937323475,-2.2396396678695245,0.7808839066757726,-0.6002003028229257,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,995/995/995/995/995/995/995/995/995/995,995.0,0.0,8187.331000000006/8187.331000000006/8187.331000000006/8187.331000000006/8187.331000000006/8187.331000000006/8187.331000000006/8187.331000000006/8187.331000000006/8187.331000000006,8187.331000000006,8187.331000000006,1.0,1.2002190446,20.75408931000001,0.0931575958789615,4.584712666028362e-13,2983.0257653450035,2752.1532324328405,3.469031609926663e-10,3.2003812912377637e-10,2884422538.222245,3126077347.932269,0.0005657561642941,0.000188585388098,18.65127602577209,1.5804838436961042,2.9635949448750414,0.0373046376877433,1.5437328464403863,0.2226485024186025,6.218738000723574e-08,0.0108911819572303,0.0074523325958716,0.0532886984044794,0.0651929655375442,0.0648636174558063,0.0221865511176554,0.0001056849909576,-0.0013325296409425,0.0,0.1.1,1400.0,0.4423182503878804,True,1400.0,50.0,8000.0,10.0,471.3247456905402,0.0407601998814814,-0.000743630661436,1.4894641117932486,-0.0002575728957465,1.260373058988737,,,,,,,,Cc1cc2ccc1OC(=O)CCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCC(=O)Oc1ccc(cc1C)S2(=O)=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,True,True,,,GAFF2_mod
d6f7d9b6-89a5-46a8-b1e1-e5e826b18142,PE106,CH3,,*C(=O)CCCCC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE106,1,wb97m-d3bj,RESP,,,,,,,338.4029999999996,328.36000000000007,-2930615.288832096,-8.34043100225473,1.586154918158058,4.305526389842517,-2.3803734581133167,-3.049704006281514,1.889625668647224,38.34535089187386,45.29227476843754,36.86857850125028,32.87519940593375,-1.7667650639681112,1.1697001801698046,-4.406972201604372,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,995/995/995/995/995/995/995/995/995/995,995.0,0.0,7136.533000000002/7136.533000000002/7136.533000000002/7136.533000000002/7136.533000000002/7136.533000000002/7136.533000000002/7136.533000000002/7136.533000000002/7136.533000000002,7136.533000000001,7136.533000000003,1.0000000000000002,1.11453806925,22.07734065499999,0.1076104362163875,1.2998998524819424e-12,3257.5436125191763,3170.535594501322,3.1289417868541567e-10,3.0452621704124805e-10,3196987949.118648,3284699551.049642,0.0003166567186719,0.0001055522395573,28.28756251144409,1.857487761375012,3.260032430572937,0.0497484198796696,1.5500144093517083,0.2464716064892181,6.788623914804407e-08,0.0083736512716556,-0.0022161025374683,0.0634703963498321,0.0680833406698845,0.0721757585755209,0.0364830473168611,0.0002988511991126,-0.0001973363561807,0.0,0.1.1,1250.0,0.4974686816448684,True,1200.0,50.0,8000.0,10.0,440.9532823195162,0.0206619713466844,-0.000799548034684,1.423838478399033,-0.0002563923258558,1.184332185780652,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
758887ee-3680-45fa-ae3f-47c9e5326efa,PE107,CH3,,*C(=O)CCCCC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)C(C)(C)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)C(C)(C)c3ccc(cc3)O*,PE107,1,wb97m-d3bj,RESP,,,,,,,456.58199999999965,448.8160000000001,-3847422.699106471,-8.28572935022703,1.5168055690199953,3.633946331744004,-2.304343985700416,-2.3131514653073104,-1.5952727152774435,53.83195598105946,63.67971444994904,53.187582943015535,44.628570550213816,-3.2575602309357743,0.0292568899815614,-2.77603842186051,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,15,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6878.799999999997/6878.799999999997/6878.799999999997/6878.799999999997/6878.799999999997/6878.799999999997/6878.799999999997/6878.799999999997/6878.799999999997/6878.799999999997,6878.799999999997,6878.799999999997,1.0,1.0737729556000002,21.91847196499999,0.109220123857317,1.1117162016992718e-12,3399.309466521089,3347.128453337766,2.776676983413493e-10,2.7340679382448736e-10,3601515226.846236,3657675470.009545,0.0002275047559606,7.583491865354247e-05,27.72180077457428,1.683196817335716,3.090779024468564,0.0779297424673674,1.5516385555704806,0.2410776268711132,6.604709835193342e-08,0.013183834605196,0.0014242866120515,0.0581586643664727,0.0697751375981939,0.0611091342924949,0.0357428555174361,0.0004084241678656,0.0012752897114022,0.0,0.1.1,1250.0,0.4398532740244028,True,1250.0,50.0,8000.0,10.0,472.53581146756176,0.0190889471098989,-0.0007473771230219,1.3590541170118953,-0.0003213842043861,1.157757207524877,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
11a4a4ea-6292-4754-9345-c8d191f58ab9,PE108,CH3,,*C(=O)CCCCC(=O)Oc1c(C)cc(cc1(C))C(C)(C)c2cc(C)c(c(C)c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)Oc1c(C)cc(cc1(C))C(C)(C)c2cc(C)c(c(C)c2)O*,PE108,1,wb97m-d3bj,RESP,,,,,,,394.5109999999996,394.2960000000001,-3343765.9315651665,-7.944489860813949,1.5734970198484606,4.26459895919052,3.163466030820449,-2.7810286871791825,-0.6672079103700871,45.8117143733708,52.34584948826485,42.0998799893471,42.98941364250042,-0.4627617017447559,-4.950137414966843,-3.038443243074869,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,1011/1011/1011/1011/1011/1011/1011/1011/1011/1011,1011.0,0.0,6736.7569999999905/6736.7569999999905/6736.7569999999905/6736.7569999999905/6736.7569999999905/6736.7569999999905/6736.7569999999905/6736.7569999999905/6736.7569999999905/6736.7569999999905,6736.756999999991,6736.75699999999,1.0,1.0292768411000002,22.556494370000014,0.1138154120601718,7.40728542263364e-13,3306.7915988898994,3193.2817952568907,3.1164414247061407e-10,3.0093967108007183e-10,3209769681.16694,3323789094.2073555,0.0003481653830264,0.0001160551276754,34.67713619422913,1.3087543239532229,2.6036797896330013,0.0765467719516666,1.514901140563231,0.2312849978189814,6.795296898991961e-08,0.0085261703013407,-0.0026789427113234,0.0529126007651317,0.0747699766145464,0.0629949039055229,0.0344124142481951,0.0001878702851386,0.000160004410429,0.0,,,,,,,,,,,,,,,,,,,,,,Cc1cc2cc(C)c1OC(=O)CCCCC(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)CCCCC(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)CCCCC(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)CCCCC(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)CCCCC(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)CCCCC(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)CCCCC(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)CCCCC(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)CCCCC(=O)Oc1c(C)cc(cc1C)C(C)(C)c1cc(C)c(c(C)c1)OC(=O)CCCCC(=O)Oc1c(C)cc(cc1C)C2(C)C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
a372baa2-1237-4604-bb09-6ed11bab0b61,PE112,CH3,,*C(=O)CCCCC(=O)OCC#CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OCC#CCO*,PE112,1,wb97m-d3bj,RESP,,,,,,,196.20200000000008,193.52000000000004,-1813377.6649837112,-9.953429687658211,1.5653807980910388,3.4089470408151934,-1.582524942888901,1.615957344717346,-2.5505326095290783,19.379280309155707,19.165551686965003,18.2051452748268,20.76714396567531,0.3773356719505096,0.6937435849895888,2.459346048530964,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,7485.745999999985/7485.745999999985/7485.745999999985/7485.745999999985/7485.745999999985/7485.745999999985/7485.745999999985/7485.745999999985/7485.745999999985/7485.745999999985,7485.745999999985,7485.745999999985,1.0,1.1465726333,23.087090380000003,0.1093523576581596,6.542935742169856e-13,3045.680530208353,2957.5502204527297,1.9896662698033764e-10,1.9321867588365326e-10,5035989617.555224,5186310101.140268,0.0002587357190207,8.624523967358549e-05,28.461137071609496,1.6313919772572083,2.831172831293636,0.0372169327910665,1.4831658214901082,0.2476915210187222,7.092922609453274e-08,0.0089876339916964,-0.0029933828709562,0.0601267339868187,0.0884248933689101,0.0902073900579489,0.0019264541044575,0.0,0.0010117983798464,0.0,0.1.1,1300.0,0.3821081045454686,True,1350.0,50.0,8000.0,10.0,416.91669668710233,0.0192065436781198,-0.0007665669238888,1.4080334604959093,-0.0003013938632287,1.2140950446576384,,,,,,,,O=C1CCCCC(=O)OCC#CCOC(=O)CCCCC(=O)OCC#CCOC(=O)CCCCC(=O)OCC#CCOC(=O)CCCCC(=O)OCC#CCOC(=O)CCCCC(=O)OCC#CCOC(=O)CCCCC(=O)OCC#CCOC(=O)CCCCC(=O)OCC#CCOC(=O)CCCCC(=O)OCC#CCOC(=O)CCCCC(=O)OCC#CCOC(=O)CCCCC(=O)OCC#CCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
67194779-0b18-43bc-99e4-0545842ee85a,PE113,CH3,,*C(=O)CCCCC(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,PE113,1,wb97m-d3bj,RESP,,,,,,,328.3889999999998,297.02400000000006,-3666393.533194403,-7.963273465736427,1.4855247664151725,3.717869540671191,2.704271226184236,-2.5230816509377894,-0.378853585681404,36.86968198050579,49.57914157327861,29.542368471290352,31.48753589694841,-0.3582964199604146,-1.267004617449797,-2.208775458280997,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,8239.79500000002/8239.79500000002/8239.79500000002/8239.79500000002/8239.79500000002/8239.79500000002/8239.79500000002/8239.79500000002/8239.79500000002/8239.79500000002,8239.795000000018,8239.795000000022,1.0000000000000004,1.21362384455,23.05499176500002,0.1030896647488921,7.953504429529638e-13,2696.869583184732,2596.9481529131904,2.39852521065335e-10,2.3096407006537966e-10,4169739410.901172,4330094805.156112,0.0003111668362639,0.0001037222787546,25.96876983833313,1.90310667421353,3.4743240683825505,0.0688070077080037,1.6035016040431704,0.2172614401308113,6.638020789714492e-08,0.0089617447122601,-0.0004803325490565,0.0594602687056885,0.0618244585613296,0.0619718537033446,0.0250925188504513,0.0001498508788393,0.0002810772679541,0.0,0.1.1,1450.0,0.3467841477666102,True,1550.0,50.0,8000.0,10.0,450.6738819048615,0.0343593898880188,-0.0008456112218942,1.5423250740275634,-0.0002732295648721,1.284367610726256,,,,,,,,O=C1CCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)O1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
ee2e7d8b-18d5-4b7b-bd31-5487a13295fc,PE114,CH3,,*C(=O)CCCCCCCCC(=O)OC(C1CO1)C(C2CO2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)OC(C1CO1)C(C2CO2)O*,PE114,1,wb97m-d3bj,RESP,,,,,,,312.3619999999996,305.3760000000001,-2828200.819238661,-9.60836078022307,1.9605135833381293,2.5701247077859994,2.082089560235456,-0.9277785750847284,1.1872956634066956,29.860384570937537,31.01295822717425,29.21747476173975,29.3507207238986,-0.3904057475028971,-0.4503489222931236,2.37010827695296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,6902.033999999968/6902.033999999968/6902.033999999968/6902.033999999968/6902.033999999968/6902.033999999968/6902.033999999968/6902.033999999968/6902.033999999968/6902.033999999968,6902.033999999968,6902.033999999969,1.0000000000000002,1.1025498054499998,20.076740260000005,0.099840545178253,5.59213000656267e-13,3233.967432873822,3117.270019916507,2.8209787131695856e-10,2.7190989944688957e-10,3549518500.74415,3682310089.81724,0.0003480018009697,0.0001160006003232,20.98829043579101,2.1428314301383407,3.229320194832093,0.0558281277514028,1.4444683328802168,0.2344249462909344,6.574609548214223e-08,0.0108501299474215,0.0063129071774944,0.0649947934927093,0.0573869676559492,0.0860098669899832,0.0064549892869287,0.0,0.0024152917404478,0.0,0.1.1,1250.0,0.419235794251983,True,1300.0,50.0,8000.0,10.0,464.30416937801215,0.0197981757760641,-0.0007477600662293,1.3572754779831795,-0.0003733826952891,1.1834505037348644,,,,,,,,O=C1CCCCCCCCC(=O)OC(C2CO2)C(C2CO2)OC(=O)CCCCCCCCC(=O)OC(C2CO2)C(C2CO2)OC(=O)CCCCCCCCC(=O)OC(C2CO2)C(C2CO2)OC(=O)CCCCCCCCC(=O)OC(C2CO2)C(C2CO2)OC(=O)CCCCCCCCC(=O)OC(C2CO2)C(C2CO2)OC(=O)CCCCCCCCC(=O)OC(C2CO2)C(C2CO2)OC(=O)CCCCCCCCC(=O)OC(C2CO2)C(C2CO2)OC(=O)CCCCCCCCC(=O)OC(C2CO2)C(C2CO2)OC(=O)CCCCCCCCC(=O)OC(C2CO2)C(C2CO2)OC(=O)CCCCCCCCC(=O)OC(C2CO2)C(C2CO2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
ec8374c6-431b-4329-9562-c1e70dc58a63,PE115,CH3,,*C(=O)CCCCCCCCC(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)OCC(COC(CCCC1)C1OC)O*,PE115,1,wb97m-d3bj,RESP,,,,,,,370.4859999999995,376.1760000000001,-3244633.4172441256,-9.190187151452506,1.651433997891108,4.457897923703684,3.714474066567957,-2.464843928971433,0.0089840285169802,37.75140966644085,40.43124555770388,39.05009111805904,33.77289232355964,-1.4205642996875256,-0.1932870241063429,1.345875703243976,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,1028/1028/1028/1028/1028/1028/1028/1028/1028/1028,1028.0,0.0,6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585,6328.331999999959,6328.331999999959,1.0,1.0457791436,18.15481852000001,0.0951082868158152,1.3893680641028697e-12,3749.903053761562,3570.9688430100605,2.7832088946797207e-10,2.6504092427591937e-10,3593058845.668449,3773209313.1425934,0.0004159311157219,0.0001386437052406,16.918328182697294,1.5126246657429805,2.6155095751278634,0.0863762279709704,1.450132721299979,0.2502142343449986,6.380460085084233e-08,0.0277048810908296,0.0065941303035138,0.0755699928483349,0.0486569368443602,0.0847878675475811,0.0063209201512466,0.0,0.0005795055591321,0.0,0.1.1,1150.0,0.4023987024877909,True,1200.0,50.0,8000.0,10.0,337.5113547010053,0.021147263680214,-0.00071949310127,1.2658050887577308,-0.0002299719544457,1.1005861433382709,,,,,,,,COC1CCCCC1OCC1COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
7de56a56-b4b2-4e0e-b61f-4b49fa8ac687,PE117,CH3,,*C(=O)c1ccc(cc1)C(=O)OC(C)COC(C)COC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OC(C)COC(C)COC(C)CO*,PE117,1,wb97m-d3bj,RESP,,,,,,,322.35699999999963,306.56000000000006,-2925346.4159369483,-9.63408782967971,-0.3156020035457326,5.363049692477785,-2.9017774989917102,-4.043787913488464,1.997440527539205,33.26810419401372,34.079306089398976,39.01351215046637,26.711494342175826,5.476117311643277,-2.752510202703508,-1.7992629400829483,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7121.923999999979/7121.923999999979/7121.923999999979/7121.923999999979/7121.923999999979/7121.923999999979/7121.923999999979/7121.923999999979/7121.923999999979/7121.923999999979,7121.923999999979,7121.92399999998,1.0000000000000002,1.12594341025,19.560575815,0.0954603965798327,2.063718620600373e-13,3112.3270270161224,3017.735484224156,2.5413277659989897e-10,2.4641060178805157e-10,3935052419.5551534,4058396120.299081,0.0003000875700532,0.0001000291900177,13.86426196527481,1.376537868386944,2.620546044422676,0.044306345525554,1.4980013938697558,0.2164918739365489,6.177884890985373e-08,0.0239312765961619,0.0039678575792032,0.0676416807305709,0.0413111959477307,0.06235288359649,0.0172371687368407,0.0001412650937363,-9.145434418502474e-05,0.0,0.1.1,1200.0,0.4384975279525991,True,1200.0,50.0,8000.0,10.0,465.0216218770293,0.0169665911368031,-0.0008322767977436,1.427855158453983,-0.0003516718260394,1.204363455029961,,,,,,,,CC1COC(=O)c2ccc(cc2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(C)CO1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d8b8280a-fa91-496e-89f7-b9a403f9508d,PE118,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1cccc(c1)O*,PE118,1,wb97m-d3bj,RESP,,,,,,,240.21400000000003,211.8400000000001,-2207712.6381399496,-8.860704923628933,-0.4331640386373389,1.0421713260517178,-0.6295310837512412,-0.0183910921600512,0.8303453830572819,26.78383187463196,38.73646567905335,21.53473750000451,20.08029244483801,1.760015418380284,-0.0141379047841951,-0.4876280672842733,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005,9158.20200000005,9158.20200000005,1.0,1.2807268935499998,25.37378855,0.1064876358620161,2.1410279365327365e-13,2548.605214419092,2481.3391331505504,2.4738417474849446e-10,2.4086813228541355e-10,4054895349.696723,4165033933.59404,0.0002663888137341,8.879627124472368e-05,35.20224942779541,1.4993192286280794,3.1884470027304794,0.0760480672490774,1.639856022369769,0.2307040144965847,7.067992096779942e-08,0.0082861957880189,-0.0081052649807225,0.0629456302058762,0.0898115846946713,0.0495975856360782,0.0280697451077924,0.0003195862958501,-0.00022104825098,0.0,0.1.1,1500.0,0.481164186793519,True,1450.0,50.0,8000.0,10.0,523.6357184655617,0.0288926721549227,-0.0008377806283222,1.642623657747555,-0.0002461996076657,1.3328507049654836,,,,,,,,O=c1oc2cccc(c2)oc(=O)c2ccc(cc2)c(=O)oc2cccc(c2)oc(=O)c2ccc(cc2)c(=O)oc2cccc(c2)oc(=O)c2ccc(cc2)c(=O)oc2cccc(c2)oc(=O)c2ccc(cc2)c(=O)oc2cccc(c2)oc(=O)c2ccc(cc2)c(=O)oc2cccc(c2)oc(=O)c2ccc(cc2)c(=O)oc2cccc(c2)oc(=O)c2ccc(cc2)c(=O)oc2cccc(c2)oc(=O)c2ccc(cc2)c(=O)oc2cccc(c2)oc(=O)c2ccc(cc2)c(=O)oc2cccc(c2)oc(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
72e16e39-304e-4186-b6e9-99d23e0f8415,PE119,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1c(ccc2)c(ccc1)c2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1c(ccc2)c(ccc1)c2O*,PE119,1,wb97m-d3bj,RESP,,,,,,,290.2739999999998,254.64000000000007,-2611336.773623484,-8.085666709110203,-0.3986536616828935,2.5238900094440004,-2.114097939747938,-0.2135760874860182,-1.3619823551643124,34.16868751372965,46.08461049630822,29.692157072782106,26.729294972098632,-3.489925047323222,1.7091848647345014,3.2769280595536965,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059,9028.56400000006,9028.56400000006,1.0000000000000002,1.23798746615,36.32497598499999,0.1537567275799098,5.85580617801246e-13,2640.069889343862,2556.995864399413,3.0378840209338165e-10,2.941727122643094e-10,3296472120.6047344,3402763953.179697,0.0003212028895759,0.0001070676298586,98.39281270599363,1.3032160594228803,3.047051718815688,0.0483478310831208,1.6564527338239408,0.2747026493683991,8.404873403213778e-08,0.0146827547358249,0.0105001941031862,0.0485830228477628,0.1019546252195339,0.0461893616192446,0.0518511420254316,6.436723698580083e-05,0.0008771815804289,0.0,0.1.1,1650.0,0.4474668380339234,True,1650.0,50.0,8000.0,10.0,639.4066599219329,0.0275569143252538,-0.000863071804262,1.688312913684335,-0.0002636532406994,1.3050406920615285,,,,,,,,O=C1Oc2cccc3c(cccc23)OC(=O)c2ccc(cc2)C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccc(cc2)C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccc(cc2)C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccc(cc2)C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccc(cc2)C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccc(cc2)C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccc(cc2)C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccc(cc2)C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccc(cc2)C(=O)Oc2cccc3c(cccc23)OC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
5d7cc80f-acc3-4309-ad19-c0b62e27e5b0,PE120,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1cc2c(cc1)ccc(c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1cc2c(cc1)ccc(c2)O*,PE120,1,wb97m-d3bj,RESP,,,,,,,290.2739999999998,255.5360000000001,-2611332.9177063475,-8.207707775147535,-0.4131984493969966,3.404551553362148,-2.773859829747756,1.171619649456654,1.5887039753898249,35.25828928047257,53.91660489387974,24.558123500374084,27.30013944716387,0.634232478500488,-4.052556259690068,4.410005097681082,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059/9028.564000000059,9028.56400000006,9028.56400000006,1.0000000000000002,1.2538804491499995,27.57699342,0.1167281780586126,3.945413946964036e-13,2556.253071817888,2520.17392849405,2.884873365579239e-10,2.8441276908570247e-10,3466873456.318519,3516469612.553024,0.0002085417347878,6.951391159595142e-05,32.77643831157685,1.4485350470306777,3.320186321849869,0.0948348879411484,1.6945947228819025,0.3067087233967402,9.568991092552506e-08,0.0152575042318122,-0.0054681263816224,0.0649721183428383,0.1014764001481585,0.0668125748551393,0.0621903941881982,0.0001762259562705,0.0012916320559453,0.0,0.1.1,1550.0,0.3960157625139806,True,1600.0,50.0,8000.0,10.0,619.0563502678984,0.0405938950220384,-0.000832054544182,1.6781879612121682,-0.0002487982832428,1.3171194690442316,,,,,,,,O=c1oc2ccc3ccc(cc3c2)oc(=O)c2ccc(cc2)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c2ccc(cc2)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c2ccc(cc2)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c2ccc(cc2)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c2ccc(cc2)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c2ccc(cc2)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c2ccc(cc2)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c2ccc(cc2)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c2ccc(cc2)c(=O)oc2ccc3ccc(cc3c2)oc(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
65d2ef98-de02-48a7-8d75-9baf75c8e575,PE121,CH3,,*C(=O)c1ccc(cc1)C(=O)OCC#CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCC#CCO*,PE121,1,wb97m-d3bj,RESP,,,,,,,216.19200000000004,196.31200000000004,-2007292.5727760624,-9.978747703855923,-0.3937023097777485,3.356663169683327,3.0507999894447626,0.998875494205517,0.9808439254988744,23.646489684858647,29.86235850407063,23.99244302278997,17.084667527715332,2.36576413258129,5.780618779551249,4.48030386240871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,41,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,8893.942000000034/8893.942000000034/8893.942000000034/8893.942000000034/8893.942000000034/8893.942000000034/8893.942000000034/8893.942000000034/8893.942000000034/8893.942000000034,8893.942000000035,8893.942000000032,0.9999999999999996,1.22026209,24.035377914999984,0.1026583735418639,1.5920042484247466e-13,2615.5017224672865,2557.170128293226,2.1891885833761323e-10,2.1403622098766948e-10,4569962540.072993,4674209358.348744,0.0002278136773692,7.593789245641185e-05,27.01587595653534,1.4225980985882891,2.945314611161889,0.0419345398839192,1.588306177213197,0.2411793507245343,7.556696710646826e-08,0.0082928807018072,0.0056004966286261,0.0484824299747852,0.0692151762665774,0.0850979333355951,0.0216512734916427,0.0001967855670693,0.002642374758431,0.0,0.1.1,1400.0,0.4397527305359825,True,1400.0,50.0,8000.0,10.0,554.1297052067013,0.0289188843052824,-0.0008224926095417,1.593988124825573,-0.0002466309196219,1.274886056350501,,,,,,,,O=C1OCC#CCOC(=O)c2ccc(cc2)C(=O)OCC#CCOC(=O)c2ccc(cc2)C(=O)OCC#CCOC(=O)c2ccc(cc2)C(=O)OCC#CCOC(=O)c2ccc(cc2)C(=O)OCC#CCOC(=O)c2ccc(cc2)C(=O)OCC#CCOC(=O)c2ccc(cc2)C(=O)OCC#CCOC(=O)c2ccc(cc2)C(=O)OCC#CCOC(=O)c2ccc(cc2)C(=O)OCC#CCOC(=O)c2ccc(cc2)C(=O)OCC#CCOC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
fa58ac8b-2a10-4a79-9bfd-7d00dd081f76,PE122,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE122,1,wb97m-d3bj,RESP,,,,,,,358.39299999999974,332.6160000000001,-3124517.475621109,-8.385027743575254,-0.3953892856940865,3.076185691831696,-2.591794069540682,1.321594049220863,-0.999455392095016,43.04365874214077,59.07521386627985,29.882162407224023,40.17359995291844,-0.8972894119919788,-0.6955588109236395,-3.0376936830471184,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285,7914.716000000028,7914.71600000003,1.0000000000000004,1.15346053945,27.54809023,0.1261915559459677,6.423909088342128e-13,2764.907247926849,2712.8258825719013,2.771811298641211e-10,2.7195723779877237e-10,3608798263.667652,3678000107.6979337,0.0002353860701945,7.846202339819303e-05,50.89037184906006,1.3028033823723502,2.914325156613565,0.0334878117775877,1.616020350812828,0.2907098491759916,9.115414821805913e-08,0.0170596502346905,0.0055696647403487,0.0733593883473433,0.0733603090986154,0.0952129148269745,0.0253850860723239,0.0006736281366645,8.920771903035605e-05,0.0,,,,,,,,,,,,,,,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
ff27054d-b3aa-4a84-8352-3d52d21cc46a,PE123,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)Cc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)Cc2ccc(cc2)O*,PE123,1,wb97m-d3bj,RESP,,,,,,,330.33899999999977,300.0800000000001,-2917968.8447357817,-8.422504557782615,-0.4118114688709416,1.4152129805947726,-1.3191703814138698,0.5093148360069181,0.0567069931099456,39.46400723951963,55.080049161260206,33.40164369468096,29.910328862617728,3.399412799474778,-1.4368053234555316,-1.363630243354458,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,8288.545000000042/8288.545000000042/8288.545000000042/8288.545000000042/8288.545000000042/8288.545000000042/8288.545000000042/8288.545000000042/8288.545000000042/8288.545000000042,8288.545000000042,8288.545000000044,1.0000000000000002,1.2100501920499998,28.25220041500001,0.1258824823914085,4.95913295698963e-13,2745.1284341897785,2679.344109889276,2.5067932241369925e-10,2.446773859855518e-10,3991550203.2916737,4089561489.6679263,0.0002575735875319,8.585786251066406e-05,45.258533248901365,1.3321962710021766,3.054053139521205,0.0528019594843635,1.6498051001615397,0.2598505672635486,7.822716943458332e-08,0.0197392122451634,0.0102781326583799,0.0539911561840585,0.0801389459511455,0.0596903882334555,0.0357128525748575,0.0005142579932912,-0.0002143785768032,0.0,0.1.1,1400.0,0.4328057829589888,True,1400.0,50.0,8000.0,10.0,495.8640777715258,0.0394198341589811,-0.00085396101494,1.573638163690921,-0.0002471919242005,1.272763168091113,,,,,,,,O=C1Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
4dad85f9-54ed-4655-be02-986e39b8c411,PE124,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,PE124,1,wb97m-d3bj,RESP,,,,,,,380.377,317.7440000000001,-4255329.786573371,-9.165121037699134,-0.6487926325165132,6.057468493249129,0.4060531193127968,0.248284573030678,6.038741605814675,41.635445702104,56.46818388482068,31.90909399347644,36.52905922801488,0.2558628027427931,0.1396726347129046,2.583583631446309,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044/9539.495000000044,9539.495000000044,9539.495000000046,1.0000000000000004,1.30204405595,24.36878527500001,0.0997972675278433,3.7939002921215996e-13,2431.403610940351,2375.592135121143,2.545711695273553e-10,2.48723573803009e-10,3928441132.837758,4020729614.208107,0.000248005115448,8.266837181600861e-05,29.598281768798827,1.4229253473863843,3.1068585077518645,0.0279087893764784,1.6382713939898603,0.2469867028491677,7.801728556492442e-08,0.0039792936048882,0.0043584831030563,0.0430814757599325,0.0954136135235363,0.0670506184669127,0.0336203458356914,0.0003136197825326,-0.0008307472273825,0.0,0.1.1,1650.0,0.4338748891677282,True,1650.0,50.0,8000.0,10.0,572.5174344632552,0.0515916588199665,-0.0007720660599063,1.6602796531350337,-0.0002507701732895,1.3618286695329,,,,,,,,O=C1Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,True,True,,,GAFF2_mod
860053b6-8f70-4270-9dfd-9e024ffdc14c,PE125,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,PE125,1,wb97m-d3bj,RESP,,,,,,,348.3789999999999,301.5760000000001,-3860286.112611671,-8.236023256543666,-0.4181010693978811,3.419099936022625,-2.3444730551963344,0.5386713461918214,2.42971678324042,41.49768992801389,58.65452192785713,30.543603062247552,35.29494479393696,-0.3220749083462062,-1.0642165271164066,2.986581686492685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053/9436.303000000053,9436.303000000054,9436.30300000005,0.9999999999999996,1.25668279355,27.276793344999987,0.1124377604828587,3.139368644033508e-13,2456.919885383387,2396.7635179720955,2.8632191155193887e-10,2.7931341072282307e-10,3493231034.30072,3580916185.224558,0.0002682668016063,8.942226720211963e-05,46.83419181823731,1.3205196757272415,3.1406057527950555,0.0673706667706735,1.6793111912530727,0.2688675752382393,8.70806709160678e-08,0.0010888583387373,0.0071381541254452,0.0378946935100273,0.1097092199954298,0.0645444808294342,0.0470051046448482,0.0005262763540332,0.0009607874402839,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
ae5146c1-b254-4f91-a371-dcd77161a06f,PE126,CH3,,*C(=O)c1ccc(cc1)C(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCC(COC(CCCC1)C1OC)O*,PE126,1,wb97m-d3bj,RESP,,,,,,,334.36799999999965,314.2000000000001,-3025447.630507754,-9.504993040839816,-0.3490718766325222,3.370466509599261,-2.7728943681929343,1.7507738736851293,-0.7783907491714561,34.96171406691732,45.00296461586769,26.539065490384,33.34311209450027,0.5824172923622329,1.2370963566134183,-2.529241520377284,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,7386.1659999999865/7386.1659999999865/7386.1659999999865/7386.1659999999865/7386.1659999999865/7386.1659999999865/7386.1659999999865/7386.1659999999865/7386.1659999999865/7386.1659999999865,7386.165999999986,7386.165999999986,1.0000000000000002,1.14037009315,16.836732665000007,0.0803908050532661,1.7875314661771254e-13,2992.442891041765,2927.593280599538,2.556974806085218e-10,2.501515572483552e-10,3912250103.507588,3998546768.76748,0.000250285478751,8.342849291700332e-05,16.80604913902283,1.3783527536656195,2.6688665118615864,0.0253928717942533,1.51344433600842,0.2305316166320463,6.755520337305727e-08,0.0088656886617769,0.0069709770516155,0.0495534213691176,0.0751684216063968,0.0705420541564129,0.0186667626723701,0.0001860695630092,0.000578221551347,0.0,,,,,,,,,,,,,,,,,,,,,,COC1CCCCC1OCC1COC(=O)c2ccc(cc2)C(=O)OC(COC2CCCCC2OC)COC(=O)c2ccc(cc2)C(=O)OC(COC2CCCCC2OC)COC(=O)c2ccc(cc2)C(=O)OC(COC2CCCCC2OC)COC(=O)c2ccc(cc2)C(=O)OC(COC2CCCCC2OC)COC(=O)c2ccc(cc2)C(=O)OC(COC2CCCCC2OC)COC(=O)c2ccc(cc2)C(=O)OC(COC2CCCCC2OC)COC(=O)c2ccc(cc2)C(=O)OC(COC2CCCCC2OC)COC(=O)c2ccc(cc2)C(=O)OC(COC2CCCCC2OC)COC(=O)c2ccc(cc2)C(=O)OC(COC2CCCCC2OC)COC(=O)c2ccc(cc2)C(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
044c98b4-21cf-4e16-867c-e29e54f95702,PE127,CH3,,*C(=O)c1ccc(cc1)C(=O)OCCSCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCCSCCO*,PE127,1,wb97m-d3bj,RESP,,,,,,,252.29100000000008,225.48800000000008,-3059428.9866982005,-9.237518081520417,-0.364737075209917,3.056628547669931,-2.9825517156692505,-0.4978296155317026,-0.4466867086546898,26.295586693794927,31.580127446207083,26.04756724622702,21.25906538895067,5.449978969094653,0.911379047193114,-4.081825458991189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,34,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8607.964000000005/8607.964000000005/8607.964000000005/8607.964000000005/8607.964000000005/8607.964000000005/8607.964000000005/8607.964000000005/8607.964000000005/8607.964000000005,8607.964000000005,8607.964000000007,1.0000000000000002,1.2573571151,21.88636744,0.0953308402427735,4.209620418817198e-13,2630.332468278649,2535.636926945972,2.1242321263577887e-10,2.0477564885542308e-10,4707793732.207637,4883605925.359675,0.0002903512546297,9.678375154324204e-05,32.36647703361511,1.549119270460959,3.03062440298518,0.0512984793191061,1.575279382371337,0.2065641555664887,6.245765471083218e-08,0.0080674372687336,0.0055386635094496,0.0503980086794241,0.0629013036605437,0.0552525560998422,0.0222469268993958,0.0003285873395966,0.0018306721095027,0.0,0.1.1,1400.0,0.4631572494682061,True,1350.0,50.0,8000.0,10.0,436.2096483006495,0.0312254385891881,-0.0008352664248536,1.5672892388477564,-0.0002697956051061,1.3206254114414273,,,,,,,,O=C1OCCSCCOC(=O)c2ccc(cc2)C(=O)OCCSCCOC(=O)c2ccc(cc2)C(=O)OCCSCCOC(=O)c2ccc(cc2)C(=O)OCCSCCOC(=O)c2ccc(cc2)C(=O)OCCSCCOC(=O)c2ccc(cc2)C(=O)OCCSCCOC(=O)c2ccc(cc2)C(=O)OCCSCCOC(=O)c2ccc(cc2)C(=O)OCCSCCOC(=O)c2ccc(cc2)C(=O)OCCSCCOC(=O)c2ccc(cc2)C(=O)OCCSCCOC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
989d0689-4502-421a-b0ec-5eba13456b8b,PE128,CH3,,*C(=O)c1ccc(cc1)C(=O)OC(CS1)SCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OC(CS1)SCC1O*,PE128,1,wb97m-d3bj,RESP,,,,,,,282.3419999999998,233.40800000000004,-4101877.802280237,-9.153859330962147,-0.5657205137401246,1.5660516531770607,-0.2452083159086341,1.474806776025463,0.4661927022350694,29.209846083734565,40.73667141956093,19.786190245323063,27.106676586319708,0.2718184997794356,-0.5421208761336744,2.136718863250155,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015,9912.040000000014,9912.040000000015,1.0000000000000004,1.2953983343999995,20.16999067,0.0807249658087424,6.994878763569467e-13,2769.0279549654792,2370.34302825546,5.428812072231549e-10,4.6407221826511775e-10,1851277720.9078665,2160400831.773745,0.0009662334145429,0.0003220778048476,15.67180036354065,1.3008511876278672,2.832999148902334,0.0391566566240271,1.5912724346492233,0.1788357487073125,4.985671531583654e-08,0.0064773663335415,0.0048861842563978,0.0403984840410846,0.0578482764028275,0.0464171692712838,0.0199410444449511,0.0001677705719169,0.002699453385309,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OC2CSC(CS2)OC(=O)c2ccc(cc2)C(=O)OC2CSC(CS2)OC(=O)c2ccc(cc2)C(=O)OC2CSC(CS2)OC(=O)c2ccc(cc2)C(=O)OC2CSC(CS2)OC(=O)c2ccc(cc2)C(=O)OC2CSC(CS2)OC(=O)c2ccc(cc2)C(=O)OC2CSC(CS2)OC(=O)c2ccc(cc2)C(=O)OC2CSC(CS2)OC(=O)c2ccc(cc2)C(=O)OC2CSC(CS2)OC(=O)c2ccc(cc2)C(=O)OC2CSC(CS2)OC(=O)c2ccc(cc2)C(=O)OC2CSC(CS2)OC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
29a6c5da-f309-4199-975e-d7d22cba0e0d,PE129,CH3,,*C(=O)c1ccc(cc1)C(=O)OC(C1CO1)C(C2CO2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OC(C1CO1)C(C2CO2)O*,PE129,1,wb97m-d3bj,RESP,,,,,,,276.24399999999974,242.4240000000001,-2609003.684050672,-9.97400096357762,-0.4102868317725206,2.149961219486031,1.2814198531004974,0.4212223917484203,-1.674176843127243,27.17551156539615,35.84347857417748,27.25716809660245,18.42588802540852,3.089605881323122,-0.3861219905919223,-0.728336086344696,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001/8593.63400000001,8593.63400000001,8593.634000000007,0.9999999999999998,1.23664646595,21.26071262,0.0926982862432959,6.299123902754477e-13,2656.897296056484,2622.2672813008294,3.3423093551785557e-10,3.299063447413761e-10,2994160222.333681,3034436128.274368,0.0002124367605494,7.081225351647422e-05,27.18620327568054,2.224406681100458,3.552667535011852,0.0243408118209025,1.5258639696615797,0.2336319917670603,7.110693905075398e-08,0.0064160264458313,0.011816777916364,0.0569166507029039,0.0671708499328541,0.0697486826369822,0.0199946180343683,5.682492195284362e-05,0.0015115611758033,0.0,0.1.1,1500.0,0.4479379431837966,True,1500.0,50.0,8000.0,10.0,547.266101827208,0.0386570681185761,-0.0008588478449772,1.6507750652468018,-0.0002411586874773,1.3127347278808867,,,,,,,,O=C1OC(C2CO2)C(C2CO2)OC(=O)c2ccc(cc2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccc(cc2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccc(cc2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccc(cc2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccc(cc2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccc(cc2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccc(cc2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccc(cc2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccc(cc2)C(=O)OC(C2CO2)C(C2CO2)OC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
12fcd818-479b-4064-8c14-cd2c7dcba83f,PE130,CH3,,*C(=O)CC(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CC(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,PE130,1,wb97m-d3bj,RESP,,,,,,,286.3079999999998,247.15200000000007,-3356548.592630426,-8.286526943557947,1.224234496890713,2.8498704365438345,2.4243039184220696,1.4592630520571517,-0.339209907153067,31.60281390342781,41.07651740365719,30.07591413207913,23.65601017454713,3.204253001926241,0.9226315614928496,0.4831820815131308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,9478.234000000042/9478.234000000042/9478.234000000042/9478.234000000042/9478.234000000042/9478.234000000042/9478.234000000042/9478.234000000042/9478.234000000042/9478.234000000042,9478.234000000042,9478.234000000042,1.0,1.288116792,22.03317672999999,0.0905817406806864,9.052266162432257e-13,2591.8611930330494,2545.444476611804,2.4205934948290033e-10,2.3772627911692616e-10,4131417782.5194855,4206876811.716612,0.0002190325920846,7.301086402823119e-05,23.840669132232662,1.5212098466464528,3.1989404745284347,0.0381517754905756,1.6363772877554803,0.2066051590137819,6.18834020157341e-08,0.0008127973662087,0.0079548656507421,0.0440499982005591,0.0636489580115263,0.0558585165020257,0.0329536989190509,7.384904115336329e-05,0.0012524753225154,0.0,0.1.1,1450.0,0.4289057726553289,True,1450.0,50.0,8000.0,10.0,452.5688947665301,0.0429402541336557,-0.0008317110781013,1.613050196294825,-0.0002618397517682,1.355144159977145,,,,,,,,O=C1CC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CC(=O)Oc2ccc(cc2)Sc2ccc(cc2)O1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
b0f88524-3367-4295-a073-37876422786f,PE131,CH3,,*C(=O)c1ccc(cc1)C(=O)OC/C=C/CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OC/C=C/CO*,PE131,1,wb97m-d3bj,RESP,,,,,,,218.20800000000008,201.45600000000005,-2010579.7121914227,-9.973366401022044,-0.3801140440417894,2.991989246198425,-1.85785249482552,1.294951989158729,1.9553728807088089,24.12410663736996,34.358044957723,20.84027310007825,17.17400185430863,-0.5894528294942678,0.6108748107895232,3.615550901642178,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017,8321.974000000017,8321.974000000017,1.0,1.2202353898,23.33496138,0.1037220934552011,4.680247061094877e-13,2709.976088832744,2635.362935949493,2.9749236190451046e-10,2.892947273795016e-10,3362638959.4507856,3457747895.5187182,0.0003001665831723,0.0001000555277241,31.79037254333496,1.5221057265749107,3.0696367787455903,0.0700837406440577,1.5960986975029707,0.2518538393624704,7.616220350023005e-08,0.0142133950286941,0.0009514577841579,0.0561175561328652,0.0746447160304889,0.0647255557308515,0.0365703486750856,0.000124712687603,0.0045060972927239,0.0,0.1.1,1350.0,0.44409582895016,True,1350.0,50.0,8000.0,10.0,494.7851429485288,0.0210697013934266,-0.0008456924844675,1.5551188476116984,-0.0003077635624191,1.288959609019855,,,,,,,,O=C1OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d63762f0-a5c7-470c-b073-92ef39ab76c7,PE134,CH3,,*C(=O)CCCCCCCCC(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,PE134,1,wb97m-d3bj,RESP,,,,,,,444.5489999999997,413.8800000000001,-4681097.573463336,-8.93913769663618,0.6411066799350016,3.9235338706742713,0.6318368214709001,-3.5189431961870405,1.6161494508153365,47.90620040302301,57.03498957739192,40.92191077025617,45.76170086142096,1.4076350600287135,0.3616119102862009,1.056853307132445,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,1011/1011/1011/1011/1011/1011/1011/1011/1011/1011,1011.0,0.0,7587.402999999991/7587.402999999991/7587.402999999991/7587.402999999991/7587.402999999991/7587.402999999991/7587.402999999991/7587.402999999991/7587.402999999991/7587.402999999991,7587.402999999991,7587.402999999991,1.0,1.1348215086999998,22.44348568,0.105447045682616,5.873576360920966e-13,3303.291907455658,3074.983008968024,3.4257224667895125e-10,3.1888617840850147e-10,2919650008.668385,3136282479.207214,0.0005435056027678,0.0001811685342559,29.42979230594635,1.5515874201774795,2.88991087078936,0.05624735308477,1.529157758575576,0.2177020039919285,5.807482567987625e-08,0.0159169179216096,0.0051005798450644,0.0567383978089297,0.0604740614528949,0.0655462098830208,0.0130623157627832,0.0001621185145163,0.0007014028031094,0.0,0.1.1,1400.0,0.4358402935957759,True,1400.0,50.0,8000.0,10.0,435.1872631503144,0.0254858724938709,-0.0007252124728035,1.3999681085172024,-0.0002660293333814,1.200137454787345,,,,,,,,Cc1cc2ccc1OC(=O)CCCCCCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCCCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCCCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCCCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCCCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCCCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCCCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCCCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCCCCCC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)CCCCCCCCC(=O)Oc1ccc(cc1C)S2(=O)=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,True,True,,,GAFF2_mod
fe7c2025-de6e-482c-8721-dbe72e815334,PE137,CH3,,*C(=O)CCCCCCCC(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,PE137,1,wb97m-d3bj,RESP,,,,,,,370.4699999999997,347.3520000000001,-3976215.683224816,-7.909794311889169,1.567747610577115,5.755677998979684,4.243069747643183,3.679570888023554,-1.25894655350557,41.72231654315059,43.76692905432333,48.57909791891777,32.82092265621068,-3.800364326919219,-4.01080237943189,2.494280886898463,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7809.940000000007/7809.940000000007/7809.940000000007/7809.940000000007/7809.940000000007/7809.940000000007/7809.940000000007/7809.940000000007/7809.940000000007/7809.940000000007,7809.940000000007,7809.940000000007,1.0,1.1588769118,22.093849985,0.1020194040880702,7.770999041857737e-13,3338.557336877258,2989.9459428124014,4.4791944038384094e-10,4.010799815367194e-10,2236117926.341423,2496201775.078415,0.000775806656261,0.0002586022187536,25.96512871646881,1.9643488451338285,3.4367843299752505,0.039788437687604,1.572398004590893,0.2446290135843867,6.32283449980964e-08,0.0038378239916983,0.0005449414143687,0.0637054784424086,0.0712956066609746,0.0765337639239993,0.0273099729342819,0.0003201505033248,0.0010812757133302,0.0,0.1.1,1300.0,0.4767763577702114,True,1250.0,50.0,8000.0,10.0,396.42897857080266,0.0259948964851338,-0.0007612358641082,1.415335247392622,-0.000261042656497,1.2170441650112545,,,,,,,,O=C1CCCCCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)Sc2ccc(cc2)O1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
8e66d726-6d28-425e-a74b-1cab7b2bd24c,PE139,CH3,,*C(=O)CCCCCCCC(=O)OC/C=C/CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)OC/C=C/CO*,PE139,1,wb97m-d3bj,RESP,,,,,,,240.2990000000001,247.74400000000009,-2126493.1695278715,-9.704975020723342,1.73291471478238,2.965044970306867,-1.5666410899926495,-2.496149516189843,0.3261364191774771,25.755135145337352,32.825021971581734,23.43806078241898,21.00232268201134,-0.6923916406715934,1.117196370273187,-0.1385981510622009,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967,6518.142999999967,6518.142999999967,1.0,1.06481743845,22.67618233,0.1167066518255785,1.1551718840751317e-12,3534.0008143812365,3312.722591773312,3.0860907438091006e-10,2.892515414624318e-10,3242166671.0603447,3458416324.936484,0.0004919702264666,0.0001639900754888,35.88648240280151,1.853419511838426,3.066251628478974,0.0360274776694944,1.4875591136625623,0.2691900366498498,7.15347693856598e-08,0.0198994884072764,-0.0117207166786483,0.0654797924528694,0.0830756169083547,0.0954466820745023,0.0168804806402143,0.0,0.0001286928452809,0.0,0.1.1,1150.0,0.4357739572138279,True,1150.0,50.0,8000.0,10.0,341.2788664935796,0.010952818867041,-0.0007461889073217,1.2773050632680127,-0.000303299952747,1.1261564228682166,,,,,,,,O=C1CCCCCCCC(=O)OC/C=C/COC(=O)CCCCCCCC(=O)OC/C=C/COC(=O)CCCCCCCC(=O)OC/C=C/COC(=O)CCCCCCCC(=O)OC/C=C/COC(=O)CCCCCCCC(=O)OC/C=C/COC(=O)CCCCCCCC(=O)OC/C=C/COC(=O)CCCCCCCC(=O)OC/C=C/COC(=O)CCCCCCCC(=O)OC/C=C/COC(=O)CCCCCCCC(=O)OC/C=C/COC(=O)CCCCCCCC(=O)OC/C=C/CO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
d9594813-686c-46c2-a1e5-23e6d2ba3f50,PE140,CH3,,*C(=O)CCCCCCCC(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)Oc1cccc(c1)O*,PE140,1,wb97m-d3bj,RESP,,,,,,,262.30499999999995,257.5760000000001,-2323629.8302761386,-8.725861022822626,1.6710503510748431,2.0080185651595666,1.6388128075157429,-1.082032572451198,-0.4190902672485921,28.09532891936465,30.7713033779484,29.61865500234217,23.896028377803383,-0.4278311305010351,-1.8420490320985865,0.7753522642671274,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987,7112.304999999988,7112.304999999986,0.9999999999999998,1.1184494031,21.19859806999999,0.1035382731021179,1.0544247369157245e-12,3680.149408926199,3275.2392601777315,3.9278355658878475e-10,3.495024990295268e-10,2548578561.148152,2863092136.689636,0.000769299115333,0.0002564330384443,28.38637428092957,1.956213595602034,3.255392343739571,0.0728518645820017,1.516304305915385,0.2569085613359368,6.241612234855e-08,0.0194156750479178,-0.0186776819329033,0.0652702191009434,0.0794149624943723,0.0872204075260355,0.0217889531845089,0.0002394782396186,0.0022365476754433,0.0,0.1.1,1250.0,0.4699687620159493,True,1200.0,50.0,8000.0,10.0,425.1679136661053,0.0173650860144022,-0.0007949048242305,1.3946863840069423,-0.0003075141976104,1.1874635281464507,,,,,,,,O=C1CCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCCC(=O)Oc2cccc(c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
2fa80537-1af9-43e1-ad71-918719bf1ea4,PE142,CH3,,*C(=O)CCCCCCCC(=O)Oc1cc2c(cc1)ccc(c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)Oc1cc2c(cc1)ccc(c2)O*,PE142,1,wb97m-d3bj,RESP,,,,,,,312.3649999999996,301.2080000000001,-2727244.1889372524,-8.157682709285822,0.7918489414095253,2.908932573560384,-0.1249724937474425,-1.9099857925914543,2.1904850753716585,36.39859669428168,48.28266444522005,31.83826299569576,29.07486264192924,-2.567183002424679,6.7440554310852345,2.435067298096457,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999,7214.464999999999,7214.464999999999,1.0,1.14121606,21.525797674999986,0.1042405695099181,7.036626402989381e-13,3083.7157791536024,2978.983698765329,2.4843617291883167e-10,2.400007950052916e-10,4025531349.252413,4166883134.3381023,0.0003137425202035,0.0001045808400678,23.71359516334533,1.624173115728783,3.1385159062049075,0.0454540149287279,1.5856679319694034,0.2536215171069276,7.206823371949823e-08,0.0055178081051597,0.0115793121683454,0.0537745857906576,0.0655093879572407,0.0806398487533407,0.0344778369084302,0.0002441509193973,0.0018785865043556,0.0,0.1.1,1400.0,0.4733982843023808,True,1350.0,50.0,8000.0,10.0,463.1033270364555,0.0297323000258538,-0.0007403277658391,1.416202450836095,-0.0002747817241761,1.2006065300533455,,,,,,,,O=C1CCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCCC(=O)Oc2ccc3ccc(cc3c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
97e8e1a7-6390-47d6-8398-4dcfffbe4ab7,PE144,CH3,,*C(=O)CCCCCCCC(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)OCC(COC(CCCC1)C1OC)O*,PE144,1,wb97m-d3bj,RESP,,,,,,,356.4589999999995,359.6480000000001,-3141366.6083498816,-9.764322817961222,1.66831606200341,3.6924737614193903,-1.7368811972106546,2.7015873550278657,1.82182105287547,35.864618002722686,39.277837318848256,33.72365933665746,34.592357352662326,-1.2039196404620665,1.375592476324757,-1.1191212071281345,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957,6089.872999999957,6089.872999999957,1.0,1.0546877165,15.864826440000003,0.0850492295639769,7.727096348812785e-13,3481.798345309819,3292.168784964525,3.08062735948326e-10,2.9128195996943515e-10,3246259480.077724,3433286536.930102,0.000452698471587,0.000150899490529,12.326371551036834,1.4414635139884244,2.5380474598836407,0.0934593952348789,1.4479585442598888,0.2577232894326209,7.018206834942689e-08,0.0019444984423853,0.0011278666987004,0.0537957903169687,0.077172636032597,0.1144187484482531,0.0083890353189181,0.0,0.0008747141747982,0.0,0.1.1,1150.0,0.4159177827288342,True,1200.0,50.0,8000.0,10.0,327.8241456107756,0.0222611263464425,-0.0007047908474619,1.2652252487375262,-0.0002430807989666,1.1138655465696572,,,,,,,,COC1CCCCC1OCC1COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
dbcf3313-1fa5-4538-bc3a-9106f9749337,PE145,CH3,,*C(=O)CCCCCCCC(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,PE145,1,wb97m-d3bj,RESP,,,,,,,402.4679999999997,363.2960000000001,-4371244.852258654,-9.166795171279308,0.5185653326599579,5.222058919952225,0.7820242488910699,-2.14321959093408,4.697334054826771,42.43849860145472,47.47686050822068,42.00529856500591,37.83333673113757,-0.8690366223381444,-2.1723809380745585,2.478893902195804,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,20,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8079.430000000004/8079.430000000004/8079.430000000004/8079.430000000004/8079.430000000004/8079.430000000004/8079.430000000004/8079.430000000004/8079.430000000004/8079.430000000004,8079.430000000005,8079.430000000004,1.0,1.208493349,23.435977935,0.1060363199519967,4.31289380092674e-13,2786.8864359650865,2727.054717470316,2.366246471484779e-10,2.3154307364878367e-10,4226502093.764409,4319194823.995591,0.0002386656035954,7.955520119846694e-05,35.168784711837766,1.8487784903536704,3.2699659233278693,0.0390659045190454,1.556016527217561,0.2265760518756231,6.72744984191953e-08,0.0028731630152094,-0.0025287856770087,0.0500614620871326,0.0744876934015957,0.0763103598821674,0.024504604815428,8.336630699495942e-05,0.0007841880441035,0.0,0.1.1,1500.0,0.4407617317627488,True,1500.0,50.0,8000.0,10.0,492.21136655005023,0.0176976170289313,-0.0007349706359111,1.478703044644037,-0.0003131938641474,1.27109972343514,,,,,,,,O=C1CCCCCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,True,True,,,GAFF2_mod
ddf3ff4c-b64e-41a7-830b-7d608f208cc8,PE148,CH3,,*C(=O)CCCCCCCC(=O)Oc1ccc(cc1)C(C)(c2ccccc2)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)Oc1ccc(cc1)C(C)(c2ccccc2)c3ccc(cc3)O*,PE148,1,wb97m-d3bj,RESP,,,,,,,442.55499999999967,431.8400000000001,-3744158.3663873407,-8.244311764575341,1.3038112691578456,3.282035879121889,1.7373779229302655,0.3196741621855289,2.766059633266949,51.47206875465707,60.39157683276957,52.37740123145064,41.64722819975101,-1.7969344999975374,3.088041226950344,-1.5241759428204245,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,16,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7110.950000000002/7110.950000000002/7110.950000000002/7110.950000000002/7110.950000000002/7110.950000000002/7110.950000000002/7110.950000000002/7110.950000000002/7110.950000000002,7110.950000000002,7110.950000000003,1.0000000000000002,1.092293887,21.15903869999999,0.1033568721411576,5.328000777784793e-13,3105.819156561052,3039.375780383504,2.6388502900692547e-10,2.5824472521859244e-10,3790386713.027712,3873329135.137876,0.0002525463270823,8.418210902745205e-05,20.59461703395844,1.6366297971544084,3.051426774302288,0.0578190967369711,1.553961703887158,0.239773086886667,7.067808387785388e-08,0.0033047309888007,0.0063861414430169,0.0461124969240256,0.0770503546811947,0.0792841009702051,0.0274359163978621,0.0003223335156677,-0.0001229880341061,0.0,0.1.1,1300.0,0.4620736214195969,True,1250.0,50.0,8000.0,10.0,469.6013995322591,0.0203433636092997,-0.0008133692637555,1.4157487368782344,-0.0002619766775204,1.156814006690528,,,,,,,,CC1(c2ccccc2)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc(cc2)C(C)(c2ccccc2)c2ccc(cc2)OC(=O)CCCCCCCC(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d1d16011-089b-4a98-b39c-5a7a664e974c,PE152,CH3,,*C(=O)CCCCCCC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE152,1,wb97m-d3bj,RESP,,,,,,,366.4569999999996,361.31200000000007,-3137156.218465913,-8.325894370554623,1.5957482062218191,2.6123343054096124,-1.9084114538627164,-0.355516777871834,-1.7481029908552714,41.96796531557549,48.55742342745291,38.947359877892055,38.3991126413815,-1.7781981343655433,4.139091693219321,-0.6372246632896843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,1015/1015/1015/1015/1015/1015/1015/1015/1015/1015,1015.0,0.0,6992.752999999994/6992.752999999994/6992.752999999994/6992.752999999994/6992.752999999994/6992.752999999994/6992.752999999994/6992.752999999994/6992.752999999994/6992.752999999994,6992.752999999994,6992.752999999995,1.0000000000000002,1.09413871095,23.58614479,0.1163772384036647,5.314771306862738e-13,3085.9981330213336,3018.262992824965,2.481205513928944e-10,2.4267837626776263e-10,4030915370.575196,4121432175.172102,0.0002472189999061,8.240633330205094e-05,30.952050117492675,1.852003867557725,3.2385274302701923,0.084769657156171,1.5448377140374543,0.2489939805621109,7.374300065510338e-08,0.0133793707422334,-0.001013983631769,0.0591437777142902,0.0805258676711923,0.0708619876932734,0.0249363352458647,0.0003714544179383,0.0007891707090873,0.0,0.1.1,1300.0,0.428644134510057,True,1300.0,50.0,8000.0,10.0,380.3976243438918,0.0232775253433171,-0.0007171353616649,1.3352311852007814,-0.0002252418717177,1.148116070194663,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)CCCCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCCCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCCCCCC(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d716ee91-73c9-417a-b39b-338c24076a38,PE155,CH3,,*C(=O)CC(=O)OC(CS1)SCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CC(=O)OC(CS1)SCC1O*,PE155,1,wb97m-d3bj,RESP,,,,,,,220.27100000000004,178.86400000000003,-3598141.187096331,-9.1113336052795,1.333402852680657,1.68201079676702,0.7271673025543351,-1.5148913229077536,0.0741101498816019,19.441140790917203,19.76123684640067,19.231835275920943,19.33035025042999,-0.4664225932684893,-1.3372733300099455,1.1173334534501915,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,47,10,995/995/995/995/995/995/995/995/995/995,995.0,0.0,10382.806999999977/10382.806999999977/10382.806999999977/10382.806999999977/10382.806999999977/10382.806999999977/10382.806999999977/10382.806999999977/10382.806999999977/10382.806999999977,10382.806999999975,10382.80699999998,1.0000000000000004,1.37627258835,22.009008420000004,0.085666615224349,2.8441127983687853e-13,2402.114807838102,2380.5589140282186,2.2005426529985086e-10,2.1808712556607943e-10,4547016558.742892,4588553317.46054,0.0001454449986115,4.848166620385167e-05,27.637968826293942,1.4966844639349974,2.822030357957749,0.0221363122320897,1.524908487097751,0.1618079376818489,4.894424146291088e-08,0.0076321474271296,-0.009681406429141,0.0542667648195099,0.0555666052858621,0.0470793391704436,0.0054137820613763,0.0,0.0015307053466682,0.0,0.1.1,1750.0,0.4218856366207568,True,1750.0,50.0,8000.0,10.0,523.3408874006823,0.0680854549471975,-0.0007480657616372,1.6997424203566038,-0.000226232039606,1.426645497193214,,,,,,,,O=C1CC(=O)OC2CSC(CS2)OC(=O)CC(=O)OC2CSC(CS2)OC(=O)CC(=O)OC2CSC(CS2)OC(=O)CC(=O)OC2CSC(CS2)OC(=O)CC(=O)OC2CSC(CS2)OC(=O)CC(=O)OC2CSC(CS2)OC(=O)CC(=O)OC2CSC(CS2)OC(=O)CC(=O)OC2CSC(CS2)OC(=O)CC(=O)OC2CSC(CS2)OC(=O)CC(=O)OC2CSC(CS2)O1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
e0a4d28f-b843-4ac4-a342-a21078a6db61,PE157,CH3,,*C(=O)CCCCCCC(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCC(=O)Oc1cccc(c1)O*,PE157,1,wb97m-d3bj,RESP,,,,,,,248.2780000000001,240.48000000000005,-2220360.0109928194,-8.647289556839876,1.6386158691443204,2.7774872024498234,1.3467858539329245,-0.0408937044894924,-2.4287714442392137,26.221304814933934,29.09141183427277,25.45174102522441,24.120761585304628,-0.6614114906904436,3.316768189125576,-0.8202729923614546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905,7230.1319999999905,7230.13199999999,1.0,1.14641051575,23.32330019000001,0.1127982251759826,6.033328224043861e-13,3185.478101428885,3048.293093729013,2.497038872744907e-10,2.388399131602046e-10,4021853303.4864335,4200247696.599086,0.0003606159006173,0.0001202053002057,32.722540595054625,1.9970380720690883,3.3161873668732,0.0906211950014104,1.5228753379065902,0.2490141476257527,6.818820169381856e-08,0.0206565238560724,-0.0277475605753586,0.0760841231520593,0.076522513100663,0.0820119939190061,0.0187689882709919,-1.0399369656678116e-05,0.0027279652719751,0.0,0.1.1,1300.0,0.467151695617607,True,1250.0,50.0,8000.0,10.0,412.5579462370167,0.0189400812620179,-0.0007515458952879,1.3826603846206045,-0.0003269210561815,1.207478033077661,,,,,,,,O=C1CCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCC(=O)Oc2cccc(c2)OC(=O)CCCCCCC(=O)Oc2cccc(c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
ee2f3135-e591-491b-9dbc-2cfeee3120d8,PE159,CH3,,*C(=O)CCCCCCC(=O)Oc1cc2c(cc1)ccc(c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCC(=O)Oc1cc2c(cc1)ccc(c2)O*,PE159,1,wb97m-d3bj,RESP,,,,,,,298.3379999999996,284.72800000000007,-2623977.272299892,-8.102210208973835,0.7691950606868888,2.798996415945494,1.8911205301305527,0.729235604310972,1.9303521726357784,34.74927458589392,50.64139778462546,22.83322216853785,30.77320380451844,1.5965495813728097,-1.199639755306899,0.3029280085837122,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003,7488.520000000002,7488.520000000004,1.0000000000000002,1.15723517315,21.571761834999982,0.1021522696499925,6.543064155664082e-13,3445.4781998337176,3215.0249110186974,2.879040697058232e-10,2.68611550474114e-10,3474905862.5075264,3723529479.071693,0.0005050030553256,0.0001683343517752,30.928909218788142,1.970388014285362,3.5159471029813867,0.0658150706946301,1.5954808330707155,0.2287614452415353,5.737354699687911e-08,0.020619857245231,-0.0221009979609328,0.0527530242285382,0.0590447101618323,0.0862350197910267,0.0292847253624376,0.0003697938481302,0.0025553125652717,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1CCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCC(=O)Oc2ccc3ccc(cc3c2)OC(=O)CCCCCCC(=O)Oc2ccc3ccc(cc3c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
138071d7-4beb-43bd-b17d-90f0a9d46832,PE160,CH3,,*C(=O)C(C)(C)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(C)(C)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE160,1,wb97m-d3bj,RESP,,,,,,,324.37599999999964,311.1360000000001,-2827346.71631715,-8.413511550194944,1.2007845325496065,3.509210872005617,3.212209999527674,0.8849652812901623,1.1014101479684433,36.7059091060514,46.04121922180727,32.171510895171664,31.90499720117528,2.664447078657992,1.3200666535261911,1.5630763421040577,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007,7490.718000000006,7490.718000000008,1.0000000000000002,1.08449273305,18.373523634999994,0.0869918133341519,4.404528506374823e-13,3009.807578880959,2949.397738354893,3.5557535899935557e-10,3.4842848762166197e-10,2813096811.8413825,2870619885.170178,0.000278400142307,9.280004743569215e-05,15.35242421579361,1.2482975789288353,2.593391442101911,0.0698865157955445,1.5313699302170838,0.2161874009955827,6.623156280034013e-08,0.0073716726079369,0.0042221604258115,0.0615953561201846,0.0648111369340375,0.0551387976340209,0.0232697580654419,0.0002191100042041,-0.0004405907960549,0.0,,,,,,,,,,,,,,,,,,,,,,CC1(C)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC1=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
a5787a21-a461-4277-b714-78045b41dc0c,PE161,CH3,,*C(=O)C(C)(C)C(=O)Oc(cccc1)c1c2c(cccc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(C)(C)C(=O)Oc(cccc1)c1c2c(cccc2)O*,PE161,1,wb97m-d3bj,RESP,,,,,,,282.2949999999997,260.3040000000001,-2517562.125477633,-8.754817952538572,1.168031097771684,2.8714431059119754,-1.3168750601473915,-0.879159294925107,-2.3954340985712808,30.280948751690527,29.925767019488845,35.5730934518505,25.343985783732244,-0.0785439442316479,0.6840271889650853,-0.8215323686368885,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7934.330000000022/7934.330000000022/7934.330000000022/7934.330000000022/7934.330000000022/7934.330000000022/7934.330000000022/7934.330000000022/7934.330000000022/7934.330000000022,7934.330000000021,7934.330000000023,1.0000000000000002,1.12576671355,16.944485224999998,0.0775036621196867,7.607990689103725e-13,2963.041179096171,2830.4767186100253,4.5855389068527674e-10,4.3794854998906444e-10,2182786130.065985,2284740732.6232834,0.0004770309034086,0.0001590103011362,10.886423975467682,1.2772573169250787,2.5914269379066623,0.0814318275138983,1.5212395015189368,0.1623508199088302,4.8670790017789855e-08,0.0101217451283655,0.010413792720176,0.0447905154476307,0.0391174138300638,0.0389849385643677,0.0182807108085893,0.0001692915851663,0.0004724118244707,0.0,,,,,,,,,,,,,,,,,,,,,,CC1(C)C(=O)Oc2ccccc2-c2ccccc2OC(=O)C(C)(C)C(=O)Oc2ccccc2-c2ccccc2OC(=O)C(C)(C)C(=O)Oc2ccccc2-c2ccccc2OC(=O)C(C)(C)C(=O)Oc2ccccc2-c2ccccc2OC(=O)C(C)(C)C(=O)Oc2ccccc2-c2ccccc2OC(=O)C(C)(C)C(=O)Oc2ccccc2-c2ccccc2OC(=O)C(C)(C)C(=O)Oc2ccccc2-c2ccccc2OC(=O)C(C)(C)C(=O)Oc2ccccc2-c2ccccc2OC(=O)C(C)(C)C(=O)Oc2ccccc2-c2ccccc2OC(=O)C(C)(C)C(=O)Oc2ccccc2-c2ccccc2OC1=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
2207d863-6dd7-4e39-a389-79196d7f3ae6,PE162,CH3,,*C(=O)C(C)(C)C(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(C)(C)C(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,PE162,1,wb97m-d3bj,RESP,,,,,,,314.3619999999998,280.03200000000004,-3563115.262513571,-8.264105953384071,1.1480750965532602,2.840687008131952,1.838257597352015,1.8283724383277125,1.160760918841961,35.102898305469004,44.74802205006674,27.9848244954566,32.57584837088368,2.357145507938843,2.6063202483521497,2.68451505009072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,8832.206000000027/8832.206000000027/8832.206000000027/8832.206000000027/8832.206000000027/8832.206000000027/8832.206000000027/8832.206000000027/8832.206000000027/8832.206000000027,8832.20600000003,8832.206000000027,0.9999999999999998,1.19185700885,21.104240584999992,0.0905165963840143,6.908251396533006e-13,2627.759623136624,2523.580787328729,4.311466797428474e-10,4.1397959298217366e-10,2325248362.1559906,2420956952.1655498,0.000422374544797,0.0001407915149323,22.43236161613464,1.3231259542778548,2.8392906018844,0.0294267527088278,1.5862423041914324,0.1894772677742828,6.049887846449943e-08,0.0067436429844529,0.001061176347946,0.0462589356992358,0.0648137118921179,0.0391474832795444,0.0311924443539444,0.0002993654217551,-3.949220471395263e-05,0.0,0.1.1,1350.0,0.4324832484472376,True,1350.0,50.0,8000.0,10.0,481.4248853529459,0.02552602710908,-0.0008381156906154,1.5337189523338068,-0.0002747941639734,1.2625219509533316,,,,,,,,CC1(C)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)C(C)(C)C(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC1=O,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
ac0487d2-463a-4d25-9d53-8ec649212c51,PE163,CH3,,*C(=O)C(C)(C)C(=O)OC/C=C/CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(C)(C)C(=O)OC/C=C/CO*,PE163,1,wb97m-d3bj,RESP,,,,,,,184.1910000000001,179.86400000000003,-1713412.8618922771,-9.783612289037764,1.2190647079890846,3.487944253773477,1.5617383991095193,-2.4805907655366526,-1.8903432873720425,17.97076329104674,20.98287908917328,16.453157558491174,16.476253225475773,-0.9598831845254046,0.1295733572887691,-1.773679284038144,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,7397.709999999977/7397.709999999977/7397.709999999977/7397.709999999977/7397.709999999977/7397.709999999977/7397.709999999977/7397.709999999977/7397.709999999977/7397.709999999977,7397.709999999977,7397.709999999977,1.0,1.1035366868499998,20.971929820000007,0.1000414584144206,1.5362142911303826e-12,3347.0734227044086,3191.844188744756,3.6934768820540537e-10,3.5220345402785807e-10,2708597096.299089,2840260605.8474126,0.0004588898110343,0.0001529632703447,27.66649418449402,1.3213048118702837,2.4399020029234846,0.0372975518284477,1.455540171569717,0.2017366074066007,5.461761074719633e-08,0.0053143179257764,-0.0019072753141676,0.0543151760995377,0.0690522068154661,0.0592155665327028,0.0149005712843805,0.0,0.0008460440629045,0.0,0.1.1,1150.0,0.3976631533687058,True,1200.0,50.0,8000.0,10.0,394.5649478942781,0.0156110713508906,-0.0007932565954437,1.3540812879632644,-0.0003586159719021,1.1825873329828394,,,,,,,,CC1(C)C(=O)OC/C=C/COC(=O)C(C)(C)C(=O)OC/C=C/COC(=O)C(C)(C)C(=O)OC/C=C/COC(=O)C(C)(C)C(=O)OC/C=C/COC(=O)C(C)(C)C(=O)OC/C=C/COC(=O)C(C)(C)C(=O)OC/C=C/COC(=O)C(C)(C)C(=O)OC/C=C/COC(=O)C(C)(C)C(=O)OC/C=C/COC(=O)C(C)(C)C(=O)OC/C=C/COC(=O)C(C)(C)C(=O)OC/C=C/COC1=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
ebe94c6c-eb07-4ad0-9a00-e44ad3fde8a6,PE164,CH3,,*C(=O)C(C)(C)C(=O)Oc1c(ccc2)c(ccc1)c2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(C)(C)C(=O)Oc1c(ccc2)c(ccc1)c2O*,PE164,1,wb97m-d3bj,RESP,,,,,,,256.25700000000006,233.39200000000005,-2314166.595681006,-8.048326142948747,0.7791361388459588,1.6408062446109528,0.6743363951603508,-1.170582392345741,-0.9312638837872768,27.92404316959773,32.89103181796123,31.921813992368687,18.95928369846329,0.9401923343234554,2.002469390710183,-0.8937812028519596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022,8230.294000000022,8230.294000000022,1.0,1.1494574965999995,19.525199585,0.0873667684854765,3.4847826359836893e-13,2760.63123404658,2749.224985455432,3.773088746535465e-10,3.7575064245060464e-10,2650557594.4480405,2661548087.810488,0.0001281850103746,4.272833679153338e-05,24.08735511302948,1.310708315401362,2.6964302188469795,0.0353575692216513,1.5445782283347185,0.203922219856765,6.426333143338637e-08,0.0096092143466817,0.0102893080462547,0.0523075089555202,0.0532986038602133,0.0494097122821305,0.0296783587156119,0.0001853087509876,-0.0008557951006352,0.0,0.1.1,1450.0,0.1804078410752231,True,2150.0,50.0,8000.0,10.0,593.6610207881063,0.0315080764811874,-0.0008248211659093,1.5550323401084143,-0.0002511208843229,1.2144488453154143,,,,,,,,CC1(C)C(=O)Oc2cccc3c(cccc23)OC(=O)C(C)(C)C(=O)Oc2cccc3c(cccc23)OC(=O)C(C)(C)C(=O)Oc2cccc3c(cccc23)OC(=O)C(C)(C)C(=O)Oc2cccc3c(cccc23)OC(=O)C(C)(C)C(=O)Oc2cccc3c(cccc23)OC(=O)C(C)(C)C(=O)Oc2cccc3c(cccc23)OC(=O)C(C)(C)C(=O)Oc2cccc3c(cccc23)OC(=O)C(C)(C)C(=O)Oc2cccc3c(cccc23)OC(=O)C(C)(C)C(=O)Oc2cccc3c(cccc23)OC(=O)C(C)(C)C(=O)Oc2cccc3c(cccc23)OC1=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
b9391ea4-7e8e-44a2-b74f-c34c7a0faba2,PE165,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc(cccc1)c1c2c(cccc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc(cccc1)c1c2c(cccc2)O*,PE165,1,wb97m-d3bj,RESP,,,,,,,316.3119999999998,282.36000000000007,-2814722.451629906,-8.675788029684421,-0.330716586965623,3.741216815686705,-3.145037357308067,1.153603149010444,-1.665725985180888,36.19036867964324,38.87204654895117,39.51188737142961,30.18717211854894,-9.594254393591628,0.1905516143434649,-1.511147958435569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,8886.806000000055/8886.806000000055/8886.806000000055/8886.806000000055/8886.806000000055/8886.806000000055/8886.806000000055/8886.806000000055/8886.806000000055/8886.806000000055,8886.806000000055,8886.806000000055,1.0,1.198506442,19.19541006000001,0.0820257054916606,1.4920939077985254e-13,2696.639085963131,2623.45901034895,3.1099034322324713e-10,3.0254988614742525e-10,3215658758.068764,3305357928.741184,0.000301400391943,0.0001004667973143,13.81577237176895,1.293190248575823,2.8796821228225102,0.0612311524424801,1.608257402982087,0.2151716671027748,6.657664208581717e-08,0.0088248127416498,0.006082560882041,0.0479381055784025,0.0649801359526441,0.0492572457910736,0.0363045990334077,0.0003121878194097,0.0014720193041462,0.0,0.1.1,1450.0,0.4019779017723188,True,1500.0,50.0,8000.0,10.0,485.98252346229697,0.0575678715173638,-0.0007965741265152,1.526601832193417,-0.0002520664367079,1.2619806110562222,,,,,,,,O=C1Oc2ccccc2-c2ccccc2OC(=O)c2ccc(cc2)C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc(cc2)C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc(cc2)C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc(cc2)C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc(cc2)C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc(cc2)C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc(cc2)C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc(cc2)C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc(cc2)C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
ab92c808-f53e-49ac-8930-9a1b4330fb7f,PE166,CH3,,*C(=O)c1ccc(cc1)C(=O)OCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCCCO*,PE166,1,wb97m-d3bj,RESP,,,,,,,206.1970000000001,190.19200000000004,-1910548.055564779,-10.050678900814995,-0.4698567421672488,1.850640302759493,0.3691772999741545,1.7937548513077943,-0.2664980014771106,21.610191277628854,28.546238718295747,21.470338321059817,14.813996793530986,2.5815445724453374,-2.852188071285793,0.7065642857198868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008,8277.950000000008,8277.950000000006,0.9999999999999998,1.2213470814999998,22.862110724999983,0.1019442287160154,6.134259204193574e-13,3036.3622423616102,2857.9403133500746,2.9218148438960886e-10,2.75006991326495e-10,3424172087.178956,3637910118.3812814,0.0004602719455818,0.0001534239818606,23.91844942760468,1.4132750298276402,2.843871146205044,0.0263307235657374,1.5590369195042828,0.2403756719934903,6.481832889372265e-08,0.009859341402127,0.0053885608722544,0.0495633100284797,0.0833534712615794,0.0563713806958661,0.0349955894652621,0.0001675374565817,0.0006764808113395,0.0,0.1.1,1350.0,0.4054098158384107,True,1400.0,50.0,8000.0,10.0,509.29954531833073,0.0380153896902406,-0.0008621675159084,1.584963263430868,-0.0002695393215704,1.283137993511703,,,,,,,,O=C1OCCCOC(=O)c2ccc(cc2)C(=O)OCCCOC(=O)c2ccc(cc2)C(=O)OCCCOC(=O)c2ccc(cc2)C(=O)OCCCOC(=O)c2ccc(cc2)C(=O)OCCCOC(=O)c2ccc(cc2)C(=O)OCCCOC(=O)c2ccc(cc2)C(=O)OCCCOC(=O)c2ccc(cc2)C(=O)OCCCOC(=O)c2ccc(cc2)C(=O)OCCCOC(=O)c2ccc(cc2)C(=O)OCCCOC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
87e3f6d5-f304-4ec0-8375-14436c9aa927,PE167,CH3,,*C(=O)c1ccc(cc1)C(=O)OCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCCCCCO*,PE167,1,wb97m-d3bj,RESP,,,,,,,234.2510000000001,223.48000000000005,-2117092.7652721694,-9.898443377368494,-0.3023502954664515,3.7662084640007607,-3.188871894822802,-1.662950197787457,-1.118042428711388,25.214548933486096,30.30745419262148,21.337220569061376,23.99897203877544,5.989020642887866,-1.5083402602629268,-0.0660922422666729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994,7526.101999999994,7526.101999999994,1.0,1.1595916885,22.23526242500001,0.1049784604736049,5.4787301061002e-13,2964.402582820345,2898.5208129319067,2.3903243340227313e-10,2.33719535641758e-10,4183690466.919162,4278777886.801207,0.000246669706221,8.222323540701563e-05,24.00934841918945,1.350248143146091,2.728900748113614,0.04133895972523,1.542288106991532,0.2828348361828207,8.22793065390957e-08,0.0067243858432901,0.0021344376183408,0.0533075361799462,0.1210510630509175,0.0771620276201975,0.0208305946606471,1.071930063059857e-05,0.0016140719088505,0.0,0.1.1,1300.0,0.4021430927260101,True,1350.0,50.0,8000.0,10.0,433.8979019154028,0.0216373400978321,-0.0007684895032427,1.4465008756238662,-0.0002474715433847,1.2204322759812236,,,,,,,,O=C1OCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCCOC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
355cfed7-62a5-418a-9b24-80d553880fea,PE169,CH3,,*C(=O)OC/C=C/CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)OC/C=C/CO*,PE169,1,wb97m-d3bj,RESP,,,,,,,114.09999999999997,110.47200000000002,-1105880.0919808573,-9.66007559919218,2.454034135350044,1.8671919725511987,0.8034928458361975,-1.4028060563466938,-0.9343127299393506,10.798969423318049,13.59456638205365,11.004370855283591,7.797971032616897,-1.2365417062854722,0.2882350702470888,-0.2861466140831508,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002.0,0.0,8131.169999999979/8131.169999999979/8131.169999999979/8131.169999999979/8131.169999999979/8131.169999999979/8131.169999999979/8131.169999999979/8131.169999999979/8131.169999999979,8131.169999999979,8131.169999999978,1.0,1.221005169,23.479547734999976,0.1058273454742959,5.571716104647254e-13,2859.1095266760294,2741.763333793507,3.0979487141603845e-10,2.9706755064872687e-10,3232649799.0414977,3370926665.475685,0.0003848161807394,0.0001282720602464,46.42577360534668,1.356128937589456,2.590487412795352,0.0479305572740741,1.4947770653866403,0.2685526846722156,7.692742636309635e-08,0.0053388842576665,0.0151096436557865,0.064025354018002,0.0839884353277668,0.0811741039918371,0.0181463327553896,0.0,0.0007699306657667,0.0,0.1.1,1150.0,0.430756663507049,True,1150.0,50.0,8000.0,10.0,359.3755808678306,0.0217386142672658,-0.0009380646342173,1.5284865835570365,-0.0003176117239106,1.3055109585144593,,,,,,,,O=C1OC/C=C/COC(=O)OC/C=C/COC(=O)OC/C=C/COC(=O)OC/C=C/COC(=O)OC/C=C/COC(=O)OC/C=C/COC(=O)OC/C=C/COC(=O)OC/C=C/COC(=O)OC/C=C/COC(=O)OC/C=C/CO1,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
5523609e-58d2-4154-bf89-98ae8aaa5b5b,PE170,CH3,,*C(=O)OCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)OCCCO*,PE170,1,wb97m-d3bj,RESP,,,,,,,102.08899999999996,99.04000000000002,-1005843.6244641586,-10.353283298093938,2.2374251651362966,0.8050569716006905,0.3532204531967513,-0.2190614131439804,0.6894665591874046,8.82796493780234,9.332246254151444,8.356003740145297,8.795644819110283,0.7431105951945144,-0.1548607243580994,0.0724223262528076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,76,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,7788.833999999962/7788.833999999962/7788.833999999962/7788.833999999962/7788.833999999962/7788.833999999962/7788.833999999962/7788.833999999962/7788.833999999962/7788.833999999962,7788.833999999962,7788.833999999962,1.0,1.24204498265,19.21058412,0.088849932352096,4.660377384668646e-13,2875.367861554864,2753.6156195286258,2.447887065772117e-10,2.3440932568557976e-10,4085965986.541822,4266609556.887309,0.0003509278035491,0.0001169759345163,20.98321464061737,1.2905156403821274,2.405351755429367,0.0222790817880527,1.4542476113259528,0.2611211778113929,7.311582032827181e-08,0.0105758995056272,-0.0076543970082677,0.0729855299401154,0.0894468736060411,0.0822711046378221,0.0109754576406898,0.0,0.0025207094893647,0.0,0.1.1,1400.0,0.4557311978564827,True,1350.0,50.0,8000.0,10.0,434.5985684705392,0.0193173442367154,-0.0008749178047406,1.532930577974222,-0.000345054814872,1.302652881091775,,,,,,,,O=C1OCCCOC(=O)OCCCOC(=O)OCCCOC(=O)OCCCOC(=O)OCCCOC(=O)OCCCOC(=O)OCCCOC(=O)OCCCOC(=O)OCCCOC(=O)OCCCO1,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
d941dbca-b0ad-47f7-b2a6-1985205bbeaf,PE171,CH3,,*C(=O)OCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)OCCCCCO*,PE171,1,wb97m-d3bj,RESP,,,,,,,130.14299999999997,133.08000000000004,-1212386.923509027,-10.229640236704329,2.509159745644399,1.525602621658487,-1.2641973909749022,-0.8010192712659226,0.2960345299523511,12.451575300287614,13.96199242114612,11.665660625238038,11.72707285447868,0.257812534776732,0.5798917724391461,-0.0362233994720072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,52,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,6797.50599999996/6797.50599999996/6797.50599999996/6797.50599999996/6797.50599999996/6797.50599999996/6797.50599999996/6797.50599999996/6797.50599999996/6797.50599999996,6797.50599999996,6797.505999999959,1.0,1.12292461605,19.323396155000005,0.0969781059555625,1.0084662337381038e-12,3230.6823130810867,3138.553011993236,3.075992358134405e-10,2.98898490395971e-10,3266408496.3754435,3363318535.728318,0.0003243097651919,0.0001081032550639,16.675914585590363,1.2648807446154666,2.3801927136747194,0.0430860638915361,1.4544112104419618,0.265804581354488,7.326855150152808e-08,0.0074935732453907,-0.0067339608988364,0.0585357554199601,0.0928942680041724,0.08901861720828,0.0204843333593213,0.0,0.0041119950161998,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCCCCOC(=O)OCCCCCOC(=O)OCCCCCOC(=O)OCCCCCOC(=O)OCCCCCOC(=O)OCCCCCOC(=O)OCCCCCOC(=O)OCCCCCOC(=O)OCCCCCOC(=O)OCCCCCO1,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
d4b4bd07-6cd4-4f89-98ca-5a7f4b377ebd,PE178,CH3,,*C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE178,1,wb97m-d3bj,RESP,,,,,,,222.28400000000013,218.44000000000003,-1925826.9548191368,-10.175449349265891,2.5365758214656218,2.01874362576661,-1.332230024878437,-0.0906301647899358,-1.5140261426461126,22.5574791644306,25.27145800733193,20.186777457631376,22.21420202832848,-0.616622724055987,-0.0878782206534071,0.1766784456015822,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,6476.305999999978/6476.305999999978/6476.305999999978/6476.305999999978/6476.305999999978/6476.305999999978/6476.305999999978/6476.305999999978/6476.305999999978/6476.305999999978,6476.305999999977,6476.305999999979,1.0000000000000002,1.09422464255,19.54527752,0.1009823387926301,7.427649564783608e-13,3806.0508508177695,3638.954918751149,2.7165027212693044e-10,2.5973196309402667e-10,3681889481.681899,3851942411.208417,0.0004016392468185,0.0001338797489395,19.262910348892213,1.161325909242191,2.328628317022352,0.0715408423007131,1.4721760790680445,0.2044555372112513,4.9092799627588456e-08,0.0094190870139889,0.0033988815563383,0.0496055990749068,0.074713740194007,0.062210171546989,0.0047197619652909,0.0,0.0003882958597301,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCC2CC3C4CC(COC(=O)OCC5CC6C7CC(COC(=O)OCC8CC9C%10CC(COC(=O)OCC%11CC%12C%13CC(COC(=O)OCC%14CC%15C%16CC(COC(=O)OCC%17CC%18C%19CC(COC(=O)OCC%20CC%21C%22CC(COC(=O)OCC%23CC%24C%25CC(COC(=O)OCC%26CC%27C%28CC(COC(=O)OCC%29CC%30C%31CC(CO1)C(C%31)C%30C%29)C(C%28)C%27C%26)C(C%25)C%24C%23)C(C%22)C%21C%20)C(C%19)C%18C%17)C(C%16)C%15C%14)C(C%13)C%12C%11)C(C%10)C9C8)C(C7)C6C5)C(C4)C3C2,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
13554d3d-6680-401e-bb3d-8be6c86ed830,PE180,CH3,,*C(=O)OCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)OCCOCCO*,PE180,1,wb97m-d3bj,RESP,,,,,,,132.115,124.64800000000002,-1306658.2948948832,-9.857823212725652,2.194392440709219,2.6193862784617865,-2.4930460150405835,-0.116866682484829,-0.7951403783038211,11.25960773083252,12.952095428379687,9.87391215159046,10.95281561252741,0.271895836264702,0.024158666664966,0.6306840063438448,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,58,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,7692.739999999958/7692.739999999958/7692.739999999958/7692.739999999958/7692.739999999958/7692.739999999958/7692.739999999958/7692.739999999958/7692.739999999958/7692.739999999958,7692.739999999959,7692.739999999957,0.9999999999999998,1.2790763832,21.54137186000001,0.1003748074617101,6.307715432801839e-13,3032.111203122145,2880.4128175002206,2.1234031221475086e-10,2.0170161799948847e-10,4711248609.667838,4959036513.228039,0.0003703680874532,0.000123456029151,26.28742321205139,1.7823233217772527,2.9201619482163834,0.0418151634908959,1.462134954933754,0.2687296860497559,6.929055492570946e-08,-0.0017685169918387,0.0060076330935885,0.0701975740903631,0.0916805942457348,0.0865640592960813,0.0144339162635124,0.0,0.0016144260523142,0.0,0.1.1,1350.0,0.4182864071527854,True,1350.0,50.0,8000.0,10.0,356.5952309692745,0.0255279570836038,-0.0008905110303173,1.5628288069645315,-0.000252061846472,1.3351608727890705,,,,,,,,O=C1OCCOCCOC(=O)OCCOCCOC(=O)OCCOCCOC(=O)OCCOCCOC(=O)OCCOCCOC(=O)OCCOCCOC(=O)OCCOCCOC(=O)OCCOCCOC(=O)OCCOCCOC(=O)OCCOCCO1,15,False,False,False,False,False,False,True,False,False,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
7e480fed-6b4b-433e-864b-07b56dd7b025,PE181,CH3,,*C(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)Oc1c(C)cc(cc1)S(=O)(=O)c2ccc(c(C)c2)O*,PE181,1,wb97m-d3bj,RESP,,,,,,,304.3229999999998,258.8960000000001,-3557199.2878780854,-9.000729051619837,0.5506677828827349,5.3349964325075465,-0.2101847357738091,5.282353121204231,-0.7174641556341783,31.268694936689386,36.33037096793942,27.461516558327933,30.014197283800783,0.5638561669178677,1.0050980024810996,-0.2515682495887245,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,30,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,9159.76000000002/9159.76000000002/9159.76000000002/9159.76000000002/9159.76000000002/9159.76000000002/9159.76000000002/9159.76000000002/9159.76000000002/9159.76000000002,9159.76000000002,9159.760000000018,0.9999999999999998,1.236813649,21.632484839999982,0.0907770261670798,3.46225783087902e-13,2510.449021123416,2431.978218410219,3.1051532041764785e-10,3.007556211207084e-10,3225475283.011641,3328394631.0596886,0.00031501789824,0.00010500596608,31.307352716445923,1.45088875596225,2.8663349106961142,0.0429518368857915,1.5541705680953632,0.2032066895087801,6.544588195454626e-08,0.0073702491023245,0.006167215497841,0.041028812245139,0.0572850965092917,0.0594592925257474,0.0313822468865673,0.0001287318417459,0.0003850449001229,0.0,0.1.1,1600.0,0.4564772395898591,True,1550.0,50.0,8000.0,10.0,548.8187402475687,0.0347534186504649,-0.0007461742256648,1.571034904188021,-0.0002663706506745,1.3077097105955338,,,,,,,,Cc1cc2ccc1OC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(C)c1)OC(=O)Oc1ccc(cc1C)S2(=O)=O,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,True,True,,,GAFF2_mod
064a32a1-8bd5-464e-9556-4622dbb93510,PE182,CH3,,*C(=O)OCCSSCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)OCCSSCCO*,PE182,1,wb97m-d3bj,RESP,,,,,,,180.25000000000009,152.35200000000003,-3200343.8468647385,-9.12320460472321,1.2047433601631383,1.260939454123518,0.8667733053461966,0.9118064327936684,0.0853309628483696,16.671639187428603,19.083622670657338,16.893183307283156,14.038111584345316,0.5869100098319641,-1.6063042533603085,0.7307211784460977,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,9943.819999999958/9943.819999999958/9943.819999999958/9943.819999999958/9943.819999999958/9943.819999999958/9943.819999999958/9943.819999999958/9943.819999999958/9943.819999999958,9943.81999999996,9943.819999999956,0.9999999999999996,1.34915768615,20.12732979,0.0803996596167707,6.162647266075444e-13,2331.128498249996,2250.6043253795824,2.1001140595829883e-10,2.0275717534083606e-10,4761923133.283178,4932258004.948866,0.0002757167340635,9.190557802119958e-05,20.07726372241974,1.624951955398533,3.0030991777109937,0.0446221427256267,1.5421242564438382,0.1955822384708798,6.218712608762752e-08,0.0168022129762406,-0.0101569244497674,0.0680154264183932,0.0442325382249621,0.0626356771789144,0.0115300795184629,0.0,0.0025232286036739,0.0,0.1.1,1350.0,0.4138304027770576,True,1400.0,50.0,8000.0,10.0,395.1134399587746,0.0244702995027241,-0.000902569250135,1.657986030579506,-0.00028961027671,1.4157977020359749,,,,,,,,O=C1OCCSSCCOC(=O)OCCSSCCOC(=O)OCCSSCCOC(=O)OCCSSCCOC(=O)OCCSSCCOC(=O)OCCSSCCOC(=O)OCCSSCCOC(=O)OCCSSCCOC(=O)OCCSSCCOC(=O)OCCSSCCO1,15,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
da018696-f2e2-42d8-bc06-f5de6c10683b,PE186,CH3,,*C(=O)Oc1cc2c(cc1)ccc(c2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)Oc1cc2c(cc1)ccc(c2)O*,PE186,1,wb97m-d3bj,RESP,,,,,,,186.16600000000005,164.36000000000004,-1706631.2232658882,-8.262022324510916,0.7062821522752837,1.9358556323247096,-0.4668141106153827,-1.2473798207652351,-1.4048719507774936,21.20377698237871,31.18513027825585,12.048359745454304,20.37784092342598,1.0681881663116894,0.1129223902139051,0.4537947233487456,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,9338.370000000057/9338.370000000057/9338.370000000057/9338.370000000057/9338.370000000057/9338.370000000057/9338.370000000057/9338.370000000057/9338.370000000057/9338.370000000057,9338.370000000055,9338.370000000055,1.0,1.28804301075,22.09221604000001,0.0916382179692639,4.98942936535309e-13,2576.2487947584555,2503.0053185453576,2.5830449998024327e-10,2.50891207013265e-10,3888686363.1532536,4001278438.1364126,0.0002843856827411,9.479522758039724e-05,17.360914526939393,1.5961322889788137,3.3585588478700803,0.0736691631076435,1.6620549205400124,0.2373775936630859,7.153548995442739e-08,0.0027132104414003,0.005271616452013,0.0550773399598372,0.0713563461057203,0.0509457149443965,0.0511020493222407,0.0003966208612336,0.0005146955762439,0.0,0.1.1,1500.0,0.4256904766805678,True,1500.0,50.0,8000.0,10.0,575.118521787666,0.0252570559153766,-0.0008134285243162,1.6844744348869252,-0.0002253579568868,1.346264159440124,,,,,,,,O=c1oc2ccc3ccc(cc3c2)oc(=O)oc2ccc3ccc(cc3c2)oc(=O)oc2ccc3ccc(cc3c2)oc(=O)oc2ccc3ccc(cc3c2)oc(=O)oc2ccc3ccc(cc3c2)oc(=O)oc2ccc3ccc(cc3c2)oc(=O)oc2ccc3ccc(cc3c2)oc(=O)oc2ccc3ccc(cc3c2)oc(=O)oc2ccc3ccc(cc3c2)oc(=O)oc2ccc3ccc(cc3c2)o1,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
560f3afc-2afe-401f-aa58-dfd52e2fbd75,PE188,CH3,,*C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE188,1,wb97m-d3bj,RESP,,,,,,,254.28500000000008,241.2160000000001,-2219812.9734340664,-8.352930668032563,1.582277388803426,2.937882858658201,-1.5118481231849974,-2.080497796529209,1.4202112033978576,29.07333852712792,36.794079413028825,23.681724750350494,26.744211418004447,0.9878820283813634,-0.6692072960995273,-0.1701947098469557,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,30,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7658.620000000019/7658.620000000019/7658.620000000019/7658.620000000019/7658.620000000019/7658.620000000019/7658.620000000019/7658.620000000019/7658.620000000019/7658.620000000019,7658.62000000002,7658.620000000018,0.9999999999999998,1.13208785775,23.69233476500001,0.110692334683341,7.654509319788554e-13,3014.756463010145,2982.5575272711544,2.844498411406369e-10,2.814122105595973e-10,3516227371.133948,3554200606.267869,0.0001858973507504,6.196578358349908e-05,30.0338668050766,1.2741088425141645,2.728504638939773,0.0734882466246048,1.566651140626275,0.2524626354220305,7.39715542903056e-08,0.0068204419876325,-0.0056316454301603,0.0589347959562081,0.0666152800369852,0.0738984394695936,0.048693341053711,0.0005379551156217,0.0025940272324384,0.0,0.1.1,1350.0,0.3514001114018523,True,1500.0,50.0,8000.0,10.0,498.1276621722065,0.0283629717754123,-0.0007958712351542,1.4639844891648146,-0.0002419953258616,1.1880835773353913,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)Oc2ccc1cc2,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
64b90096-9288-4887-a509-539d75874f5a,PE189,CH3,,*C(=O)Oc1ccc(cc1)Cc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)Oc1ccc(cc1)Cc2ccc(cc2)O*,PE189,1,wb97m-d3bj,RESP,,,,,,,226.23100000000005,208.80000000000004,-2013264.2524967447,-8.399164007874207,1.5185482290907335,2.6125115044765894,-0.5184749560797873,1.968227230902828,-1.637828333029192,25.65497880057053,33.06536897399885,22.221653919356697,21.677913508356035,2.072487631559733,-1.2609814858358783,-0.0421802097300848,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,8400.617000000038/8400.617000000038/8400.617000000038/8400.617000000038/8400.617000000038/8400.617000000038/8400.617000000038/8400.617000000038/8400.617000000038/8400.617000000038,8400.617000000038,8400.617000000038,1.0,1.2114591493,23.993234395000023,0.1060479031641581,3.972864897255698e-13,2662.69425782979,2607.5543625168075,2.41819679553132e-10,2.3681226912491716e-10,4135725091.787671,4223178529.777824,0.0002320413879394,7.734712931314067e-05,32.925615587234496,1.337809486646104,2.9288372038193424,0.0299307625077155,1.6096669584647747,0.2657451093337522,8.238254509745194e-08,0.0188230570816046,-0.0180160637855634,0.0606490633080143,0.0906509676303008,0.0585645241252349,0.0504678519931614,0.0009229858439177,0.0036827231370816,0.0,0.1.1,1350.0,0.4428515191804434,True,1350.0,50.0,8000.0,10.0,455.170922447256,0.0246937071036932,-0.0008266201613275,1.5305721078949297,-0.0002473700933603,1.2669143201306363,,,,,,,,O=C1Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)Oc2ccc(cc2)Cc2ccc(cc2)OC(=O)Oc2ccc(cc2)Cc2ccc(cc2)O1,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
b9499516-cbbf-449d-b125-c21905d8f8a4,PE190,CH3,,*C(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O*,PE190,1,wb97m-d3bj,RESP,,,,,,,276.2689999999998,226.38400000000004,-3350625.266343659,-9.15895602821495,0.4228235145936668,5.420447640174562,0.4899888233695087,5.371018062690727,0.5415981380109168,27.70450757189762,33.0481690426018,23.809057479818325,26.25629619327274,-0.1975124152756851,-0.6925895227466679,-0.2630456398205012,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,10252.023000000037/10252.023000000037/10252.023000000037/10252.023000000037/10252.023000000037/10252.023000000037/10252.023000000037/10252.023000000037/10252.023000000037/10252.023000000037,10252.02300000004,10252.023000000036,0.9999999999999998,1.3387831076,24.695773350000003,0.09685831009808,8.60732709640753e-14,2241.610326521606,2194.091753476301,2.2945315269564807e-10,2.2458960745316235e-10,4359285499.590259,4453766330.963867,0.0002206021284937,7.353404283126008e-05,30.19266528701782,1.4936541429416703,3.0299207269265107,0.0613838793604276,1.5925660375585184,0.2353135575454071,7.841093041050026e-08,0.0069150959937785,-0.0009490080316016,0.0497741054142923,0.0835678622307512,0.0635968823254889,0.0295636480474613,0.0001682875054401,0.002676684059796,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)OC(=O)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)O1,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,True,True,,,GAFF2_mod
16368895-161c-42c6-a449-5931352f8453,PE191,CH3,,*C(=O)Oc1ccc(cc1)C2(c3ccccc3c4c2cccc4)c5ccc(cc5)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)Oc1ccc(cc1)C2(c3ccccc3c4c2cccc4)c5ccc(cc5)O*,PE191,1,wb97m-d3bj,RESP,,,,,,,376.41099999999983,340.68000000000006,-3224094.784062609,-8.214705226300888,0.8457172458434693,0.7278767805490842,0.1440368627482139,0.5502495103815369,0.454184396646374,45.84340731361664,46.98938262007136,45.55670333071341,44.98413599006514,2.0243737333372778,-1.967558012779329,0.5681417286478001,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,8311.112000000054/8311.112000000054/8311.112000000054/8311.112000000054/8311.112000000054/8311.112000000054/8311.112000000054/8311.112000000054/8311.112000000054/8311.112000000054,8311.112000000054,8311.112000000054,1.0,1.12564611165,21.173474165,0.0941882314692558,2.221108799563107e-13,2674.879683292508,2636.852400272237,3.6634070808932467e-10,3.6112796038941294e-10,2729860358.422559,2769253127.4400115,0.0002283352382143,7.611174607144272e-05,20.891914788246154,1.3305173269293022,2.9164438475091283,0.0638118405937945,1.6080816274616865,0.2203971434715387,7.319810430415595e-08,0.010280508742045,0.0165121734724927,0.0634722671167811,0.0498566763137971,0.0442000428383915,0.0346038292142981,0.0004458419063088,0.001025803867424,0.0,0.1.1,1500.0,0.4957675284242641,True,1400.0,50.0,8000.0,10.0,615.4667096491845,0.0688879490377304,-0.0008066555762037,1.5362906173470376,-0.0002115882429012,1.170046483699613,,,,,,,,O=C1Oc2ccc(cc2)C2(c3ccc(cc3)OC(=O)Oc3ccc(cc3)C3(c4ccc(cc4)OC(=O)Oc4ccc(cc4)C4(c5ccc(cc5)OC(=O)Oc5ccc(cc5)C5(c6ccc(cc6)OC(=O)Oc6ccc(cc6)C6(c7ccc(cc7)OC(=O)Oc7ccc(cc7)C7(c8ccc(cc8)OC(=O)Oc8ccc(cc8)C8(c9ccc(cc9)OC(=O)Oc9ccc(cc9)C9(c%10ccc(cc%10)OC(=O)Oc%10ccc(cc%10)C%10(c%11ccc(cc%11)OC(=O)Oc%11ccc(cc%11)C%11(c%12ccc(cc%12)O1)c1ccccc1-c1ccccc1%11)c1ccccc1-c1ccccc1%10)c1ccccc1-c1ccccc19)c1ccccc1-c1ccccc18)c1ccccc1-c1ccccc17)c1ccccc1-c1ccccc16)c1ccccc1-c1ccccc15)c1ccccc1-c1ccccc14)c1ccccc1-c1ccccc13)c1ccccc1-c1ccccc12,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
581b14c4-dab8-43e1-8551-767a70ce3395,PE195,CH3,,*C(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)OCC(CC)(CCCC)CO*,PE195,1,wb97m-d3bj,RESP,,,,,,,186.2510000000001,198.36800000000005,-1625492.9739345536,-10.004875722443344,2.248019058124292,0.9287117196982762,0.8380111082033047,0.4003009744521533,0.0014038110468263,19.512373166565613,21.56537335774829,20.112085634768388,16.85966050718016,0.5417707121579285,-0.3087207343614644,-0.1839947417193419,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,5990.101999999955/5990.101999999955/5990.101999999955/5990.101999999955/5990.101999999955/5990.101999999955/5990.101999999955/5990.101999999955/5990.101999999955/5990.101999999955,5990.101999999955,5990.101999999954,1.0,0.98365417944,18.066315955,0.0978158133709051,5.205169030532966e-13,3684.6714892542686,3520.250492333445,3.5827599042034145e-10,3.422936593928075e-10,2792091862.363458,2922710054.602476,0.0004391267183578,0.0001463755727859,20.69657057952881,1.1486975808971491,2.202489571692932,0.0315602410235571,1.4331057151500664,0.2501511275604354,6.901782187239413e-08,0.0105348110247407,0.0013342953284628,0.069605977783274,0.0660073687660544,0.0877869965609736,0.0146684167591065,0.0,0.0002132613378232,0.0,0.1.1,1050.0,0.4642422700345406,True,1050.0,50.0,8000.0,10.0,445.688594079575,0.0211959734601159,-0.0007745666515904,1.2502725971859785,-0.0002598350457807,1.0208625914643288,,,,,,,,CCCCC1(CC)COC(=O)OCC(CC)(CCCC)COC(=O)OCC(CC)(CCCC)COC(=O)OCC(CC)(CCCC)COC(=O)OCC(CC)(CCCC)COC(=O)OCC(CC)(CCCC)COC(=O)OCC(CC)(CCCC)COC(=O)OCC(CC)(CCCC)COC(=O)OCC(CC)(CCCC)COC(=O)OCC(CC)(CCCC)COC(=O)OC1,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
8ef5818a-5912-4f04-8629-bcd3263dbac4,PE196,CH3,,*C(=O)OC(C=C)C(C=C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)OC(C=C)C(C=C)O*,PE196,1,wb97m-d3bj,RESP,,,,,,,140.13800000000006,138.16800000000003,-1309205.4548611285,-10.005673638890004,1.9227981133660768,0.7513349874248322,-0.6463747431386906,-0.382182506965655,0.0253078274553842,14.245808947338157,14.476896947883665,13.289945288406235,14.970584605724577,0.8203370440622084,1.449464525138266,0.2866349248881034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7737.659999999988/7737.659999999988/7737.659999999988/7737.659999999988/7737.659999999988/7737.659999999988/7737.659999999988/7737.659999999988/7737.659999999988/7737.659999999988,7737.659999999987,7737.659999999988,1.0000000000000002,1.12902175865,18.519393550000004,0.0859925792558645,3.627272035275437e-13,2923.290128697475,2810.0306186453818,3.92103190209979e-10,3.769134645241768e-10,2550624227.913152,2653471227.0720243,0.0004087591542473,0.0001362530514157,19.52168238544464,1.223175365829946,2.445650859177875,0.0303974878545873,1.490796932297598,0.2611000709866985,7.911025020141794e-08,0.0017491190586326,0.0065415355583455,0.0613793396219947,0.0964581516125667,0.0768656012013287,0.0153522346301523,0.0,0.0027540893036776,0.0,0.1.1,1050.0,0.4588145498647876,True,1050.0,50.0,8000.0,10.0,386.0492894200967,0.0212922235392944,-0.0010304375275253,1.477070488797415,-0.0003857379829217,1.228184687713744,,,,,,,,C=CC1OC(=O)OC(C=C)C(C=C)OC(=O)OC(C=C)C(C=C)OC(=O)OC(C=C)C(C=C)OC(=O)OC(C=C)C(C=C)OC(=O)OC(C=C)C(C=C)OC(=O)OC(C=C)C(C=C)OC(=O)OC(C=C)C(C=C)OC(=O)OC(C=C)C(C=C)OC(=O)OC(C=C)C(C=C)OC(=O)OC1C=C,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
01ad98ea-b9e3-4b2a-97c1-1cb488d90c97,PE197,CH3,,*C(=O)Oc1ccc(cc1)C2(CCCCC2)c3ccc(cc3)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)Oc1ccc(cc1)C2(CCCCC2)c3ccc(cc3)O*,PE197,1,wb97m-d3bj,RESP,,,,,,,294.3499999999996,280.1120000000001,-2526484.4120346475,-8.330131094146974,1.5564978115739323,2.3488720031240207,-1.843400306685775,0.2420422055777183,1.4354408964111736,33.666060561830086,39.84457234338322,32.4734655281549,28.680143813952164,0.6273233266544834,-2.6816253291311867,0.8228236833609628,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,7388.820000000009/7388.820000000009/7388.820000000009/7388.820000000009/7388.820000000009/7388.820000000009/7388.820000000009/7388.820000000009/7388.820000000009/7388.820000000009,7388.820000000009,7388.82000000001,1.0000000000000002,1.1109452173499998,20.307152425,0.096940214546888,6.654813393901951e-14,2930.4704089832385,2899.814248121159,2.490229746336141e-10,2.464188479171275e-10,4015952296.878882,4058410432.973149,0.0001680734561772,5.602448539240936e-05,25.900586367607115,1.2590125674022834,2.6741788853884936,0.0211318019721061,1.5540805378056215,0.2222367511997458,6.826308252599343e-08,0.005035490232187,0.002698938775628,0.0460393085829929,0.0888366167573118,0.0552402464122752,0.0222609897159316,0.0003713555444829,0.001753805178936,0.0,0.1.1,1450.0,0.4993169526884766,True,1300.0,50.0,8000.0,10.0,547.7978203720884,0.020877862659344,-0.0007641632818158,1.4656692462733842,-0.0002170497159089,1.165961627373596,,,,,,,,O=C1Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)OC(=O)Oc2ccc(cc2)C2(CCCCC2)c2ccc(cc2)O1,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
ecbc34d3-a76d-49ed-b96b-3fa121d8faa3,PE198,CH3,,*C(=O)Oc1ccc(cccc2)c2c1c3c(cccc4)c4ccc3O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)Oc1ccc(cccc2)c2c1c3c(cccc4)c4ccc3O*,PE198,1,wb97m-d3bj,RESP,,,,,,,312.3239999999998,277.9360000000001,-2717264.4954194743,-8.015392359351255,0.4740623876150511,2.2138603448357244,-0.2869409005690814,-0.849430242357044,2.0241815159184737,38.022597285622176,43.36575846774018,35.365823679891925,35.336209709234424,2.478574198857623,-0.5219407525664916,0.1985216392328424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,8775.142000000063/8775.142000000063/8775.142000000063/8775.142000000063/8775.142000000063/8775.142000000063/8775.142000000063/8775.142000000063/8775.142000000063/8775.142000000063,8775.142000000063,8775.142000000063,1.0,1.161772291,15.220817184999996,0.0655368371096547,6.73948687930172e-13,2637.662000888228,2583.152698122196,3.952542609556283e-10,3.8708758895945484e-10,2530153185.137517,2583549586.412646,0.0002886930537348,9.623101791161072e-05,12.18539946937561,1.20531537622283,2.869328285617414,0.0540799744483797,1.6321804156999875,0.1767419069369843,5.7676563947510593e-08,-0.0029036464461729,0.0046939322569731,0.0240542572789386,0.0653616252094653,0.0343798322590357,0.0504921140760546,0.0003565247490999,0.0003072675535897,0.0,0.1.1,1700.0,0.4882988908227225,True,1600.0,50.0,8000.0,10.0,588.7562105342353,0.0918365737229492,-0.0006904478840381,1.4936928844161286,-0.0002515246790137,1.235274121510393,,,,,,,,O=C1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
e8a0d926-0813-4460-8c99-22d6d01ce2d7,PE199,CH3,,*C(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)Oc1ccc(cc1)Sc2ccc(cc2)O*,PE199,1,wb97m-d3bj,RESP,,,,,,,244.271,210.3040000000001,-2955581.5773914326,-8.209225612842928,1.2926803811944816,2.7016506284825565,1.5594055208447188,0.6934526564295465,-2.094348097435097,27.550733657819933,37.29808912382297,21.0713243578138,24.28278749182304,-0.7708334567535767,-1.59457003995798,-0.7742362097056413,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,9800.910000000049/9800.910000000049/9800.910000000049/9800.910000000049/9800.910000000049/9800.910000000049/9800.910000000049/9800.910000000049/9800.910000000049/9800.910000000049,9800.910000000047,9800.910000000047,1.0,1.2823462383,22.800351945000017,0.0918716909959024,3.97209385028523e-13,2381.814271063938,2352.7706457156723,2.7547238222524777e-10,2.7211301956403473e-10,3630183237.135401,3675002992.288327,0.0001849466668442,6.164888894807265e-05,19.01661118507385,1.4221488214447746,3.145390812006254,0.0357382170015295,1.650224830306913,0.2025046422022406,6.6301260957669e-08,0.015960492062576,-0.0206416923020487,0.0586923093762886,0.0541558861610297,0.0399621988899639,0.0514182376119432,0.0002834334461049,0.0026737769563827,0.0,0.1.1,1450.0,0.4605009117589165,True,1400.0,50.0,8000.0,10.0,467.3155647019903,0.031024432537944,-0.0008515981606881,1.6264681133677268,-0.0002717371908166,1.355490056783562,,,,,,,,O=C1Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)Oc2ccc(cc2)Sc2ccc(cc2)OC(=O)Oc2ccc(cc2)Sc2ccc(cc2)O1,15,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
161f9432-d86b-4334-b645-826f3de5985d,PE200,CH3,,*C(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)OCC(COC(CCCC1)C1OC)O*,PE200,1,wb97m-d3bj,RESP,,,,,,,230.26000000000013,221.77600000000004,-2120743.5349489674,-9.729468666091618,2.03483220147304,2.971831712052003,-1.4967071996978587,2.556501088057697,0.236544858093228,21.786713143607773,24.66653922132747,21.86355623102283,18.83004397847303,0.3036857963605733,0.3849037716348127,-0.9900566365926398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,6707.609999999959/6707.609999999959/6707.609999999959/6707.609999999959/6707.609999999959/6707.609999999959/6707.609999999959/6707.609999999959/6707.609999999959/6707.609999999959,6707.609999999959,6707.609999999958,1.0,1.1308405351500002,17.315801709999988,0.0875995593962504,4.266615442683573e-13,3171.852981889124,3066.848837312776,2.8087364409141007e-10,2.715711199581501e-10,3567540420.443784,3689625918.168433,0.0003328784733558,0.0001109594911186,18.461146958351137,1.30226291937785,2.411328287946264,0.0553824146027973,1.4522621555932709,0.2243218948164114,6.253990944821584e-08,0.0136072172910011,0.0047185346374098,0.0530873589180018,0.0616709623619174,0.0757819349700413,0.0134677524999461,0.0,0.0019881341380936,0.0,0.1.1,1300.0,0.4268051251605369,True,1300.0,50.0,8000.0,10.0,420.10570635589727,0.0310171851885345,-0.0007681634239326,1.3873518359720145,-0.0002515140559509,1.1703044882977185,,,,,,,,COC1CCCCC1OCC1COC(=O)OC(COC2CCCCC2OC)COC(=O)OC(COC2CCCCC2OC)COC(=O)OC(COC2CCCCC2OC)COC(=O)OC(COC2CCCCC2OC)COC(=O)OC(COC2CCCCC2OC)COC(=O)OC(COC2CCCCC2OC)COC(=O)OC(COC2CCCCC2OC)COC(=O)OC(COC2CCCCC2OC)COC(=O)OC(COC2CCCCC2OC)COC(=O)O1,15,False,False,False,False,False,False,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
f9a447dc-d016-4f66-8121-b25a9b5a51d9,PE202,CH3,,*C(=O)COC(=O)OCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OCCO*,PE202,1,wb97m-d3bj,RESP,,,,,,,146.09800000000004,127.59200000000004,-1501138.5128405057,-10.189489450718542,1.3479562578137116,1.5850580466181428,-1.0847165293794394,0.6296117719577403,0.969220345768794,11.55702669572215,14.52653839043164,10.50768463614177,9.63685706059304,0.3077273921547085,-0.3717004938971682,0.0793106011954041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,9088.145999999968/9088.145999999968/9088.145999999968/9088.145999999968/9088.145999999968/9088.145999999968/9088.145999999968/9088.145999999968/9088.145999999968/9088.145999999968,9088.145999999968,9088.14599999997,1.0000000000000002,1.3502422422500002,22.022659765,0.0928505738334577,5.290154973804539e-13,2651.754788952654,2613.680339171085,1.9544379700484528e-10,1.9263787409594038e-10,5116665212.335269,5191286677.424508,0.0001815835206833,6.052784022778983e-05,26.397972840309144,1.6834610499226734,2.7898684856136704,0.0318321963527727,1.4513467661765045,0.2487504057620295,6.947343066049452e-08,0.0070843088189372,0.0057799849927325,0.0678133285086785,0.089973994254381,0.0554149657024522,0.0201324044058513,0.0,0.0025514190789966,0.0,0.1.1,1500.0,0.4953614501001928,True,1400.0,50.0,8000.0,10.0,448.811324582869,0.0312600424903627,-0.0008970296223411,1.6921926364265738,-0.0002776920369779,1.4142269143757698,,,,,,,,O=C1COC(=O)OCCOC(=O)COC(=O)OCCOC(=O)COC(=O)OCCOC(=O)COC(=O)OCCOC(=O)COC(=O)OCCOC(=O)COC(=O)OCCOC(=O)COC(=O)OCCOC(=O)COC(=O)OCCOC(=O)COC(=O)OCCOC(=O)COC(=O)OCCO1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
43c8e09c-f256-46bf-83da-9ce98411718d,PE207,CH3,,*C(=O)COC(=O)OCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OCCCCCO*,PE207,1,wb97m-d3bj,RESP,,,,,,,188.1790000000001,178.13600000000005,-1810958.726855816,-10.050009298930773,1.479101918032811,2.623940999129454,2.354087709114359,-1.1233145497711825,-0.2854852833011742,16.83414109232682,19.808128685841684,15.90950630500148,14.7847882861373,-0.5342550561724864,0.1096106107562945,-0.226550098254323,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964,7557.229999999964,7557.229999999965,1.0000000000000002,1.1915499482999998,22.960001025,0.1081320207706615,6.41779369510504e-13,2957.351639157467,2864.5659909235915,2.2120682565297958e-10,2.1426573770601503e-10,4521323926.660907,4667741563.042903,0.0002854445854488,9.514819514962074e-05,32.22274736595154,1.5865662563374618,2.6899052519404347,0.0829902801528634,1.450289279972438,0.2636744967309387,7.482606500784897e-08,0.0272167444510448,-0.0045482689311854,0.0746303901795115,0.0679345643059537,0.0763406110340109,0.0204596986382209,0.0,0.0016407570533821,0.0,0.1.1,1350.0,0.446210253684879,True,1350.0,50.0,8000.0,10.0,431.4997759529448,0.0195452933158596,-0.0008037937012123,1.4605484724669315,-0.0003410413133704,1.2608709207914612,,,,,,,,O=C1COC(=O)OCCCCCOC(=O)COC(=O)OCCCCCOC(=O)COC(=O)OCCCCCOC(=O)COC(=O)OCCCCCOC(=O)COC(=O)OCCCCCOC(=O)COC(=O)OCCCCCOC(=O)COC(=O)OCCCCCOC(=O)COC(=O)OCCCCCOC(=O)COC(=O)OCCCCCOC(=O)COC(=O)OCCCCCO1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
e89cba73-2269-4b84-ab00-56a46324678e,PE208,CH3,,*C(=O)COC(=O)OCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OCCCCCCO*,PE208,1,wb97m-d3bj,RESP,,,,,,,202.2060000000001,194.83200000000005,-1914229.9346136155,-10.00187294134398,1.530022846504955,3.517827108027592,3.1852436798539334,1.1176792211964215,-0.9900118284293896,18.708947326030245,22.24218994001093,16.420922371580804,17.463729666498995,0.8987387790242365,0.3760520127875219,0.3615688875455688,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964,7107.279999999964,7107.279999999964,1.0,1.15689713165,21.139869055,0.1032952230227411,6.327629443897168e-13,3112.674864644341,3007.9326879745927,2.401229368079625e-10,2.3204465091693764e-10,4165119380.537464,4310184214.177418,0.0003113136211313,0.0001037712070437,30.800689967155456,1.4502127375920453,2.559892101484151,0.0608806763777869,1.45247353294031,0.2552994903392877,7.089595300551224e-08,0.0214127204454936,0.0065931369572185,0.0823402486152762,0.0535908478542477,0.0772393515196322,0.0131172148113054,0.0,0.0010059701361137,0.0,0.1.1,1300.0,0.4378796009326486,True,1300.0,50.0,8000.0,10.0,405.7783110755471,0.017432335886342,-0.0008055457660131,1.420104664788488,-0.0003308991564984,1.227503365221868,,,,,,,,O=C1COC(=O)OCCCCCCOC(=O)COC(=O)OCCCCCCOC(=O)COC(=O)OCCCCCCOC(=O)COC(=O)OCCCCCCOC(=O)COC(=O)OCCCCCCOC(=O)COC(=O)OCCCCCCOC(=O)COC(=O)OCCCCCCOC(=O)COC(=O)OCCCCCCOC(=O)COC(=O)OCCCCCCOC(=O)COC(=O)OCCCCCCO1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
900d2fc2-8f85-4984-aabf-a0044d659880,PE209,CH3,,*C(=O)COC(=O)OCCC(C)CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OCCC(C)CCO*,PE209,1,wb97m-d3bj,RESP,,,,,,,202.2060000000001,193.54400000000004,-1914246.68643186,-9.789531423990184,1.772657918863798,3.6612054541142216,-3.158074002390532,1.8331481113502648,-0.26563504007139,18.36466597291532,19.30969969909245,18.5627593133636,17.221538906289915,-2.247478695646924,0.6342151047638482,-1.5319770099382808,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964/7107.279999999964,7107.279999999964,7107.279999999964,1.0,1.16300530185,23.739322335000004,0.1159968677489315,4.753363667276985e-13,3102.846099541263,2952.889250877414,2.5956362146590687e-10,2.470001926980499e-10,3855217094.6553392,4050778584.640473,0.0003882297328856,0.0001294099109618,36.7878681640625,1.6068844643103788,2.696566343503452,0.0273111286393825,1.4455732009113456,0.2670787889887585,7.401120387754598e-08,0.0104897242867388,-0.0041062612025255,0.0701018885064468,0.0688214359277334,0.1003110763662941,0.0177588059682892,0.0,0.0037021191357817,0.0,0.1.1,1300.0,0.401316940287801,True,1350.0,50.0,8000.0,10.0,426.2363846752637,0.017268972762827,-0.0007901100926334,1.4328624757067232,-0.000293840366904,1.2213342619880347,,,,,,,,CC1CCOC(=O)COC(=O)OCCC(C)CCOC(=O)COC(=O)OCCC(C)CCOC(=O)COC(=O)OCCC(C)CCOC(=O)COC(=O)OCCC(C)CCOC(=O)COC(=O)OCCC(C)CCOC(=O)COC(=O)OCCC(C)CCOC(=O)COC(=O)OCCC(C)CCOC(=O)COC(=O)OCCC(C)CCOC(=O)COC(=O)OCCC(C)CCOC(=O)COC(=O)OCC1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
2aaef94f-263e-4839-9f3a-72946a07dec9,PE213,CH3,,*C(=O)CSCC(=O)OCCC(C)CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCCC(C)CCO*,PE213,1,wb97m-d3bj,RESP,,,,,,,232.3010000000001,219.61600000000004,-2865517.031456148,-9.234803493601348,0.9181276576467194,2.244364407698528,0.2277306835601162,0.596332397532885,2.151673302795266,22.262984865893326,24.268809567066228,22.63317708638736,19.886967944226377,0.1768247339195068,-0.1440919375388874,-0.6422834186686273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7463.701999999969/7463.701999999969/7463.701999999969/7463.701999999969/7463.701999999969/7463.701999999969/7463.701999999969/7463.701999999969/7463.701999999969/7463.701999999969,7463.70199999997,7463.701999999969,1.0,1.1626960057000002,23.683035244999992,0.1123737274180867,1.005564729201029e-12,3154.1582749933614,2975.637677873031,2.7086219822826036e-10,2.555367305785815e-10,3693116160.7100143,3914818520.924428,0.0004329063186071,0.0001443021062023,33.74425937080383,2.749925340486881,3.9228816721851865,0.0537142246400992,1.4740950890964617,0.2072589587882075,5.6514989233535255e-08,0.0101734282400965,0.003156881145993,0.0616370360841355,0.0563253265775079,0.0710715068652796,0.0062665199491176,0.0,-0.0013717400739228,0.0,0.1.1,1250.0,0.4690900044036319,True,1200.0,50.0,8000.0,10.0,383.6376223355189,0.017188571544874,-0.0007973380323343,1.4154329764689275,-0.0003469165406231,1.2426343463400051,,,,,,,,CC1CCOC(=O)CSCC(=O)OCCC(C)CCOC(=O)CSCC(=O)OCCC(C)CCOC(=O)CSCC(=O)OCCC(C)CCOC(=O)CSCC(=O)OCCC(C)CCOC(=O)CSCC(=O)OCCC(C)CCOC(=O)CSCC(=O)OCCC(C)CCOC(=O)CSCC(=O)OCCC(C)CCOC(=O)CSCC(=O)OCCC(C)CCOC(=O)CSCC(=O)OCCC(C)CCOC(=O)CSCC(=O)OCC1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
d97cd026-f5df-4f1e-bf8e-08e4a50c3aa5,PE217,CH3,,*C(=O)CN(C)CC(=O)OCCC(C)CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CN(C)CC(=O)OCCC(C)CCO*,PE217,1,wb97m-d3bj,RESP,,,,,,,229.27600000000007,229.74400000000009,-2068572.230173417,-8.618541010248872,1.589872236000163,2.431179459673615,-1.1559727657232108,-1.5782850068609375,-1.443390788096935,22.303096734295632,25.01825326595597,21.037025315242964,20.854011621687967,0.4689985305711204,-0.3886162674942067,1.1278019240133883,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,6449.797999999955/6449.797999999955/6449.797999999955/6449.797999999955/6449.797999999955/6449.797999999955/6449.797999999955/6449.797999999955/6449.797999999955/6449.797999999955,6449.797999999954,6449.797999999956,1.0000000000000002,1.1218067853999998,19.112391875,0.0989890995034781,7.113325525534302e-13,3434.941256693017,3295.050339547648,2.5227015236107766e-10,2.4198209167647117e-10,3965857787.650416,4133835244.116634,0.0003626141912917,0.0001208713970972,19.520237217903137,1.818668515449539,2.9581602008240164,0.0514783071342296,1.4627001351522728,0.2521933710739618,6.544798649796824e-08,0.0120378035682431,-0.0204778173117298,0.0710621935416273,0.0765646005888767,0.1030820092255087,0.0089271523755227,0.0,0.0009974290859127,0.0,0.1.1,1300.0,0.34639186423167,True,1500.0,50.0,8000.0,10.0,402.66632495454655,0.0141387848915353,-0.0007165064258562,1.3414039529696178,-0.0003198770350318,1.181694653797418,,,,,,,,CC1CCOC(=O)CN(C)CC(=O)OCCC(C)CCOC(=O)CN(C)CC(=O)OCCC(C)CCOC(=O)CN(C)CC(=O)OCCC(C)CCOC(=O)CN(C)CC(=O)OCCC(C)CCOC(=O)CN(C)CC(=O)OCCC(C)CCOC(=O)CN(C)CC(=O)OCCC(C)CCOC(=O)CN(C)CC(=O)OCCC(C)CCOC(=O)CN(C)CC(=O)OCCC(C)CCOC(=O)CN(C)CC(=O)OCCC(C)CCOC(=O)CN(C)CC(=O)OCC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,False,,,GAFF2_mod
f2d63342-d961-4b07-a427-8d08bf9a1a5f,PE219,CH3,,*C(=O)CSCC(=O)OCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCCO*,PE219,1,wb97m-d3bj,RESP,,,,,,,176.19300000000004,153.00800000000004,-2452418.7747104904,-9.133017726430586,0.9092985857865904,1.6606847605040993,0.3622484972387939,1.0627853301472212,-1.2235755971915487,15.324854792201943,15.981293938214224,15.040561553440227,14.952708884951376,0.2321466856170309,-2.15064732659953,0.3316457578406584,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,52,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,9192.105999999972/9192.105999999972/9192.105999999972/9192.105999999972/9192.105999999972/9192.105999999972/9192.105999999972/9192.105999999972/9192.105999999972/9192.105999999972,9192.105999999972,9192.105999999972,1.0,1.3404781214,23.646463915000005,0.0990186934134313,6.973830668053767e-13,2663.7352718628863,2473.0036846994617,2.342997111396977e-10,2.1750717065559119e-10,4273294455.545661,4602445797.313051,0.0004465197326381,0.0001488399108793,35.42882983398437,2.4595340748410788,3.7094764886513856,0.0243289750931219,1.4999808044806129,0.2069532918597237,5.795908855765579e-08,0.0096690457075231,-0.0073893925656447,0.0692821355757592,0.0639909539046063,0.0578188310932174,0.0123605822369493,0.0,0.0012211359073129,0.0,0.1.1,1400.0,0.4563553262651103,True,1400.0,50.0,8000.0,10.0,377.0361891195249,0.0301659086636147,-0.0008632440110636,1.6225096249722102,-0.0002965560924217,1.4088477717073966,,,,,,,,O=C1CSCC(=O)OCCOC(=O)CSCC(=O)OCCOC(=O)CSCC(=O)OCCOC(=O)CSCC(=O)OCCOC(=O)CSCC(=O)OCCOC(=O)CSCC(=O)OCCOC(=O)CSCC(=O)OCCOC(=O)CSCC(=O)OCCOC(=O)CSCC(=O)OCCOC(=O)CSCC(=O)OCCO1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
5cb17fc7-8cc2-432e-9b67-0a832d1d098a,PE220,CH3,,*C(=O)CSCC(=O)OCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCCCCO*,PE220,1,wb97m-d3bj,RESP,,,,,,,204.24700000000007,187.44800000000004,-2658962.656452752,-9.058524789078184,1.5544329615781565,2.799607638301321,-2.5372233577404875,-0.8882123202292269,-0.7819075620328809,18.79605422373593,21.31756594289176,17.58656712276346,17.484029605552557,-0.2630517836263669,0.037258716435296,-0.2806511664969032,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973,8199.949999999972,8199.949999999975,1.0000000000000004,1.2352451970499998,20.42674473999999,0.0916035784040396,1.3436493776939734e-12,2786.6453206195724,2689.733845641898,2.3869427686394366e-10,2.3039139881147999e-10,4189574676.755347,4340529244.026176,0.0003082125270221,0.0001027375090073,17.601748363494874,2.4561257146492173,3.6622255779729818,0.0462710397193145,1.4852945375661235,0.2170514946551416,6.305621682882912e-08,0.0130833511421491,-0.0021890380785663,0.0659534280375121,0.0679346222880377,0.0637968109699524,0.0053558538786878,0.0,0.0031164664173688,0.0,0.1.1,1350.0,0.4060916413962423,True,1400.0,50.0,8000.0,10.0,338.1683384620373,0.0242321593373727,-0.0008144474509503,1.4887901206929075,-0.0002736736217139,1.305917533376304,,,,,,,,O=C1CSCC(=O)OCCCCOC(=O)CSCC(=O)OCCCCOC(=O)CSCC(=O)OCCCCOC(=O)CSCC(=O)OCCCCOC(=O)CSCC(=O)OCCCCOC(=O)CSCC(=O)OCCCCOC(=O)CSCC(=O)OCCCCOC(=O)CSCC(=O)OCCCCOC(=O)CSCC(=O)OCCCCOC(=O)CSCC(=O)OCCCCO1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
c40e2b51-9e42-4523-a86d-3a4dec190fec,PE222,CH3,,*C(=O)CCCCC(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OCC(CC)(CC)CO*,PE222,1,wb97m-d3bj,RESP,,,,,,,242.31500000000017,250.99200000000005,-2129764.8684129408,-9.67322524718119,1.4514561964794173,2.8636593539779174,2.7055095252415904,0.7259001438229318,0.5948378650103682,24.712380186375697,28.20724946749469,23.10768017565616,22.822210915976232,-0.2918676919899145,-0.537173965790251,0.3228558027083648,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959,6087.944999999958,6087.94499999996,1.0000000000000002,1.0279413293500002,17.52029072499999,0.0939417997616076,5.38996820196981e-13,3482.631340410393,3350.871324469525,2.9589203234464923e-10,2.8469894694453977e-10,3380884325.1969595,3513827823.173856,0.0003656480868778,0.0001218826956259,16.706368238449098,1.388246461790817,2.4668222051878503,0.0801140479105709,1.4417266534947022,0.2325724125666644,6.496543734257253e-08,0.006375066476035,0.0036805965194675,0.0631293508450482,0.0686965730422233,0.0809481884575143,0.0098843125435889,0.0,-0.0001416753172129,0.0,0.1.1,1150.0,0.4146264848152601,True,1200.0,50.0,8000.0,10.0,416.0071675531565,0.025205453712488,-0.0007663376703604,1.2911957352966097,-0.0002715286904998,1.0853516531049443,,,,,,,,CCC1(CC)COC(=O)CCCCC(=O)OCC(CC)(CC)COC(=O)CCCCC(=O)OCC(CC)(CC)COC(=O)CCCCC(=O)OCC(CC)(CC)COC(=O)CCCCC(=O)OCC(CC)(CC)COC(=O)CCCCC(=O)OCC(CC)(CC)COC(=O)CCCCC(=O)OCC(CC)(CC)COC(=O)CCCCC(=O)OCC(CC)(CC)COC(=O)CCCCC(=O)OCC(CC)(CC)COC(=O)CCCCC(=O)OCC(CC)(CC)COC(=O)CCCCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
518d7b87-1410-4e6b-bf5c-69536d6f9065,PE225,CH3,,*C(=O)CCCCC(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OCC(CC)(CCCC)CO*,PE225,1,wb97m-d3bj,RESP,,,,,,,270.3689999999998,285.5200000000001,-2336301.738775676,-9.841584157011091,1.767930940174885,3.3776971169138794,1.8105879346821605,-2.6167634902263304,-1.1327656335757337,28.27599217278359,31.48895150847621,28.73098823904437,24.60803677083019,2.308072099769321,-1.4900889191136972,-0.7086182348752292,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,5978.187999999959/5978.187999999959/5978.187999999959/5978.187999999959/5978.187999999959/5978.187999999959/5978.187999999959/5978.187999999959/5978.187999999959/5978.187999999959,5978.187999999959,5978.187999999959,1.0,0.99632474362,18.88012291,0.1023441624334108,1.0095697039494174e-12,4041.762332093261,3975.389135851203,3.5918954978526876e-10,3.5328313223872776e-10,2785070037.446678,2831618536.560652,0.0002809304650524,9.364348835081986e-05,24.727925968170165,1.475030821645561,2.544736789919148,0.0383124553687914,1.4386472702763478,0.2360389550757414,5.861543538312703e-08,0.0155742239902904,0.005058938279783,0.0640673099697906,0.0567665923011904,0.0853099084546983,0.0081525464676441,0.0,0.0011094356123443,0.0,0.1.1,1150.0,0.4613667613724894,True,1100.0,50.0,8000.0,10.0,394.0075633831162,0.011076047549544,-0.0007220208555942,1.2253910893298343,-0.0003169494056807,1.065789874353349,,,,,,,,CCCCC1(CC)COC(=O)CCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
60d5bbb7-d5b8-4809-ab11-4e01f9d91800,PE229,CH3,,*C(=O)CCCCC(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,PE229,1,wb97m-d3bj,RESP,,,,,,,350.4989999999994,363.2320000000001,-2949666.061252048,-9.855553994959024,1.5636209448872085,4.519499187953445,2.9415845175317874,2.2889161601504213,-2.5561330653804752,37.710699380228334,44.26158734882675,35.93532242511639,32.93518836674188,-2.0324821146351195,-0.0100401179779974,-1.0634795944489182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,1011/1011/1011/1011/1011/1011/1011/1011/1011/1011,1011.0,0.0,5988.552999999959/5988.552999999959/5988.552999999959/5988.552999999959/5988.552999999959/5988.552999999959/5988.552999999959/5988.552999999959/5988.552999999959/5988.552999999959,5988.552999999958,5988.55299999996,1.0000000000000002,1.013269069725,21.13402541000001,0.1144429612373375,2.616796517903344e-13,3600.633647403469,3497.547599189372,2.636502091202933e-10,2.561004923981554e-10,3793058446.4048166,3904862067.763352,0.0003028858978875,0.0001009619659625,29.01433463859558,1.3943186090802215,2.5322836430516,0.0832330033488611,1.4621781813347436,0.2141771036004467,5.8704219683693993e-08,0.0097798910803305,0.0050150144572214,0.0650718082768008,0.0468176948672072,0.0788351902983768,0.0081585605404683,0.0,0.0004989440800415,0.0,0.1.1,1300.0,0.4145821326887839,True,1350.0,50.0,8000.0,10.0,415.3672230772047,0.0311493460243561,-0.0006012456513096,1.2300202686084056,-0.000199763128395,1.0632575879513388,,,,,,,,CC1(C)C2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
a22cee2c-f00e-4533-b661-32bdd202abe7,PE230,CH3,,*C(=O)CCCCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE230,1,wb97m-d3bj,RESP,,,,,,,306.4019999999995,304.8960000000001,-2636637.506881752,-9.868950681294749,1.6022740678667264,3.0137177325607944,2.978476343435584,0.307039547150548,-0.3419063609112236,31.49971497364977,35.61427016878775,27.919126266159594,30.965748486001967,1.5798367734293437,1.6771118497446034,-0.7086963110306925,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6464.5119999999715/6464.5119999999715/6464.5119999999715/6464.5119999999715/6464.5119999999715/6464.5119999999715/6464.5119999999715/6464.5119999999715/6464.5119999999715/6464.5119999999715,6464.511999999972,6464.511999999972,1.0000000000000002,1.09086309265,20.65582538,0.1068368576788065,5.176982046699371e-13,3457.280827077943,3360.4915410281264,2.4640418820176875e-10,2.395025861792261e-10,4058539499.969122,4175468005.050169,0.000294014549562,9.800484985402684e-05,25.59275485706329,1.6710285314486375,2.8545144690284605,0.0486657228118671,1.4776623219057266,0.2143808761324374,5.684354248412571e-08,0.0146821469470591,0.0074575018078051,0.050500830772704,0.0561789503779896,0.0776906398371734,0.0071509304922768,0.0,0.0007198758974291,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1CCCCC(=O)OCC2CC3CC2C2CC(COC(=O)CCCCC(=O)OCC4CC5CC4C4CC(COC(=O)CCCCC(=O)OCC6CC7CC6C6CC(COC(=O)CCCCC(=O)OCC8CC9CC8C8CC(COC(=O)CCCCC(=O)OCC%10CC%11CC%10C%10CC(COC(=O)CCCCC(=O)OCC%12CC%13CC%12C%12CC(COC(=O)CCCCC(=O)OCC%14CC%15CC%14C%14CC(COC(=O)CCCCC(=O)OCC%16CC%17CC%16C%16CC(COC(=O)CCCCC(=O)OCC%18CC%19CC%18C%18CC(COC(=O)CCCCC(=O)OCC%20CC%21CC%20C%20CC(CO1)CC%21%20)CC%19%18)CC%17%16)CC%15%14)CC%13%12)CC%11%10)CC98)CC76)CC54)CC32,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
0f40cf9c-1d18-4ff4-8826-2d67792ab2e4,PE232,CH3,,*C(=O)CCCCC(=O)OC(C)C(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OC(C)C(C)O*,PE232,1,wb97m-d3bj,RESP,,,,,,,200.2340000000001,200.7920000000001,-1819967.0204806365,-10.014788601299934,1.2340601330835248,2.739487960856565,2.4486222690433723,1.1774111446291085,-0.3503516343991035,19.329557111606647,20.22781833049689,19.85570091193416,17.905152092388892,0.6967480341368771,-0.0867110229546488,0.4587152566945252,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964,6637.791999999963,6637.791999999964,1.0000000000000002,1.0770756474,19.06804443499999,0.0970715516484089,1.110346770948013e-12,3310.64912139574,3193.4438383655315,2.7049335045240275e-10,2.6092867593874607e-10,3697952459.499647,3833899919.9436975,0.0003369071997561,0.0001123023999187,26.49374087238312,1.58914510494577,2.6557440245750485,0.0389238401200651,1.4375670139611851,0.2232746727796939,6.261524732689777e-08,0.0189614934947463,-0.0088436892362737,0.0757856028107687,0.0506851763146746,0.078622964089522,0.0057143455147677,0.0,0.0023487797914881,0.0,0.1.1,1200.0,0.477929927177068,True,1150.0,50.0,8000.0,10.0,366.98499976903975,0.0166246448829303,-0.0007418154993586,1.3028565536383048,-0.0003358597470508,1.1538768819713676,,,,,,,,CC1OC(=O)CCCCC(=O)OC(C)C(C)OC(=O)CCCCC(=O)OC(C)C(C)OC(=O)CCCCC(=O)OC(C)C(C)OC(=O)CCCCC(=O)OC(C)C(C)OC(=O)CCCCC(=O)OC(C)C(C)OC(=O)CCCCC(=O)OC(C)C(C)OC(=O)CCCCC(=O)OC(C)C(C)OC(=O)CCCCC(=O)OC(C)C(C)OC(=O)CCCCC(=O)OC(C)C(C)OC(=O)CCCCC(=O)OC1C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
1f7f2fdf-9377-4f50-b21d-cbd935ca806b,PE233,CH3,,*C(=O)CCC(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)Oc1cccc(c1)O*,PE233,1,wb97m-d3bj,RESP,,,,,,,192.17000000000004,173.28000000000003,-1807267.7593937684,-8.72913043501194,1.5772899997486844,0.5481153468036077,-0.1805454227282531,0.0684436287253943,0.512980753460026,19.22740810805189,25.286815624740186,19.17671949900657,13.218689200408908,-0.2775292523196795,0.7613676898902533,-0.0195169848405089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,45,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016,8677.720000000016,8677.720000000018,1.0000000000000002,1.2647590136,20.106865415000005,0.0871567427507667,2.294178307903696e-13,2653.412050466928,2558.111516500724,2.3686504214638393e-10,2.2835566164332568e-10,4222588355.555128,4379770597.974434,0.000308535836172,0.000102845278724,19.09578721523285,2.086803961999304,3.4934775433741714,0.0468794656926727,1.551345732380396,0.2356566607848523,7.022103707672172e-08,0.0160134665182745,-0.0528220481697883,0.078084398204641,0.0806103910015296,0.0717347541008996,0.0384055543860884,0.0001801684126518,0.0034499763305554,0.0,0.1.1,1450.0,0.4255607560905552,True,1450.0,50.0,8000.0,10.0,475.43926718398905,0.0442623896310075,-0.0008419828813147,1.5982537594737225,-0.000274003134157,1.3282138847097356,,,,,,,,O=C1CCC(=O)Oc2cccc(c2)OC(=O)CCC(=O)Oc2cccc(c2)OC(=O)CCC(=O)Oc2cccc(c2)OC(=O)CCC(=O)Oc2cccc(c2)OC(=O)CCC(=O)Oc2cccc(c2)OC(=O)CCC(=O)Oc2cccc(c2)OC(=O)CCC(=O)Oc2cccc(c2)OC(=O)CCC(=O)Oc2cccc(c2)OC(=O)CCC(=O)Oc2cccc(c2)OC(=O)CCC(=O)Oc2cccc(c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
3d6c5a2b-9b8a-449b-a1fb-2f11c6c450e3,PE234,CH3,,*C(=O)CCCCC(=O)OC(CC1)CCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OC(CC1)CCC1O*,PE234,1,wb97m-d3bj,RESP,,,,,,,226.27200000000013,224.5840000000001,-2023356.513054023,-9.917466583917111,1.6240274076077457,3.618461610731543,-1.1661339723308417,-2.949989057401308,1.7409654069298288,22.15379126277634,24.60287668389642,21.65766579064433,20.20083131378828,0.299667180443223,-0.0931212586151802,-1.2409811663898744,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997,6591.95799999997,6591.95799999997,1.0,1.08870199595,20.216751004999992,0.1033481491384491,3.9139685759518963e-13,3399.785784529099,3351.375115265319,2.6342494400982155e-10,2.5967350933138357e-10,3798811029.7598057,3853678076.652381,0.0002152026686624,7.173422288747975e-05,21.731515001297,1.6767698629971313,2.7800887194512987,0.0701842406475833,1.4502823368069293,0.2422656952854492,6.54532702001393e-08,0.0086286825438503,-0.0001424376742025,0.060267716522056,0.0775906020234481,0.0847325496727199,0.0112897885907246,0.0,-0.0001012063931472,0.0,0.1.1,1350.0,0.4644934130060293,True,1300.0,50.0,8000.0,10.0,399.94985110707,0.0272654966980664,-0.0006917849814596,1.3226751124118183,-0.0002195974916703,1.1338237961759796,,,,,,,,O=C1CCCCC(=O)OC2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)OC(=O)CCCCC(=O)OC2CCC(CC2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
366d19b3-eecf-4557-a84d-8436cfd27ddb,PE235,CH3,,*C(=O)CCCCC(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)Oc1cccc(c1)O*,PE235,1,wb97m-d3bj,RESP,,,,,,,220.22400000000007,205.88000000000005,-2013827.2499165249,-8.335935107306621,1.0599248899398053,5.653868194420111,-5.134556138266069,0.3458208043760071,-2.341573572222384,22.5295787579712,27.641013264220927,23.61097635218661,16.336746657506055,-0.0291000703406703,1.4863145324896792,1.3054537545251983,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002/7737.910000000002,7737.910000000002,7737.910000000001,1.0,1.19913467335,22.07036266,0.1024790911314579,7.81804737987243e-13,3185.4193621587774,3025.891562270549,2.461009265129671e-10,2.337767456206582e-10,4064197948.061348,4278026839.369482,0.0003955190764302,0.0001318396921434,31.487106874465944,2.025246781127937,3.3696342243360755,0.0442776351977583,1.531139263165875,0.2534513117448345,6.635290886954872e-08,0.008544208703213,-0.001495350824503,0.0742623626959777,0.0741559957221553,0.0778674378159049,0.0199734690905431,0.0001908928153583,-4.770427381504802e-05,0.0,0.1.1,1350.0,0.4283363245146266,True,1350.0,50.0,8000.0,10.0,438.1523971504929,0.0390488205404281,-0.0008064178359892,1.4998984835951938,-0.0002721629752292,1.26581343566387,,,,,,,,O=C1CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)OC(=O)CCCCC(=O)Oc2cccc(c2)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
95c0d86a-f98a-47d1-a914-9f99f221bd2c,PE236,CH3,,*C(=O)CCC(=O)OC(C)C(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OC(C)C(C)O*,PE236,1,wb97m-d3bj,RESP,,,,,,,172.1800000000001,168.47200000000004,-1613405.575745157,-10.202200380556512,1.4421815006948964,3.583673532811237,1.0914165890263332,2.7225353150324048,-2.0589626702228734,15.93635448040815,16.539310336046718,15.931772353840085,15.337980751337652,0.3203106614074649,-0.2973615547904734,-0.1893905470871001,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,41,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966,7089.449999999966,7089.449999999966,1.0,1.1148519393499998,20.383088565,0.0997476023246244,1.0538012549099578e-12,3154.039248889764,3040.077497966103,2.9888129940314003e-10,2.8807586111779275e-10,3346853153.738283,3472268161.611059,0.0003556178040402,0.0001185392680134,16.22574492549896,1.5628817220481133,2.618543222864937,0.0478260626121559,1.4337578250237466,0.2169460295195673,6.16974790452405e-08,0.0148117772226975,0.0012570577178015,0.0596734937790112,0.0596136826280033,0.0729811459930534,0.0083155007035805,0.0,0.0002933714754195,0.0,0.1.1,1250.0,0.390081833751529,True,1350.0,50.0,8000.0,10.0,371.1668910048748,0.0480487185425706,-0.0008351591899181,1.3978294010002783,-0.000270219415173,1.1881424612031652,,,,,,,,CC1OC(=O)CCC(=O)OC(C)C(C)OC(=O)CCC(=O)OC(C)C(C)OC(=O)CCC(=O)OC(C)C(C)OC(=O)CCC(=O)OC(C)C(C)OC(=O)CCC(=O)OC(C)C(C)OC(=O)CCC(=O)OC(C)C(C)OC(=O)CCC(=O)OC(C)C(C)OC(=O)CCC(=O)OC(C)C(C)OC(=O)CCC(=O)OC(C)C(C)OC(=O)CCC(=O)OC1C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
0b5a2d02-c239-4914-bc41-bfde75800972,PE240,CH3,,*C(=O)CCCCCCC(=O)OCC(CC1)CCC1CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCC(=O)OCC(CC1)CCC1CO*,PE240,1,wb97m-d3bj,RESP,,,,,,,282.3799999999995,292.1360000000001,-2436424.8880389067,-9.737279109189886,1.8983803759081903,2.2627591124395723,-0.0113459716503606,-2.139858614145199,0.7354965542572034,29.97165156594311,36.37221239592708,27.72481208029451,25.817930221607742,-0.7368822626992306,-1.4357788369677114,-0.8724408490893056,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965,6242.429999999965,6242.429999999965,1.0,1.03869301715,21.406731064999995,0.1130675923326733,5.627593077753284e-13,3557.514557551457,3459.155977674302,2.4026321050253263e-10,2.336193320784688e-10,4162446438.075113,4280776717.078236,0.0002859954336658,9.533181122195284e-05,37.62963599967957,1.7221889716230383,2.877898334310694,0.0625587952026825,1.468233415601094,0.2402597396794613,6.502002082772556e-08,0.0068245502236339,0.0035977504018421,0.0525556030039066,0.0795467327604614,0.0928308932358893,0.0045795323249169,0.0,0.0003246777288109,0.0,0.1.1,1300.0,0.4020785094019272,True,1350.0,50.0,8000.0,10.0,414.9982295349861,0.0165977752088848,-0.0006860101135929,1.256506128245917,-0.0003060727975097,1.0988328147371218,,,,,,,,O=C1CCCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCCC(=O)OCC2CCC(CC2)CO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
7fbee007-d456-49d9-823f-38c16fcf21af,PE241,CH3,,*C(=O)CCC(=O)OCC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OCC(C)CO*,PE241,1,wb97m-d3bj,RESP,,,,,,,172.1800000000001,167.92000000000004,-1613392.131188662,-9.803299709697107,1.205800149084025,3.762903308939364,3.272798471842458,0.2141210124944493,1.844555140715732,15.972372849875027,18.155084873651912,15.592074731632788,14.169958944340385,0.0414407673489384,0.5690575492200167,0.4164983208164365,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,41,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966,7089.449999999966,7089.449999999966,1.0,1.1456709605000002,18.85849556499999,0.0922867851974283,9.956504462940157e-13,3268.011638934017,3142.357102931769,2.7188385699747115e-10,2.614297816895421e-10,3679465556.123365,3826601514.00068,0.0003608384417027,0.0001202794805675,20.35835847568512,2.2499726882719164,3.3488564485361136,0.0337131499990648,1.4487524841270152,0.2256282060207266,6.026288105332789e-08,0.0081035528536464,0.0016485264959924,0.0567999474944866,0.0684748721816868,0.0767343260583825,0.0122835328329708,0.0,0.0015834481035609,0.0,0.1.1,1250.0,0.3479218508066977,True,1350.0,50.0,8000.0,10.0,362.5161075239467,0.0173091250228047,-0.000746043658734,1.3654778085973285,-0.0003081057685321,1.2067182693040748,,,,,,,,CC1COC(=O)CCC(=O)OCC(C)COC(=O)CCC(=O)OCC(C)COC(=O)CCC(=O)OCC(C)COC(=O)CCC(=O)OCC(C)COC(=O)CCC(=O)OCC(C)COC(=O)CCC(=O)OCC(C)COC(=O)CCC(=O)OCC(C)COC(=O)CCC(=O)OCC(C)COC(=O)CCC(=O)OCC(C)COC(=O)CCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
2dd66051-3419-46c1-87e3-093a3214579e,PE242,CH3,,*C(=O)CCC(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OCC(CC)(CCCC)CO*,PE242,1,wb97m-d3bj,RESP,,,,,,,242.31500000000017,251.4720000000001,-2129750.914048062,-9.959207947561454,1.1778906034672016,1.8162988331114664,0.9878605975094992,0.0607805117582247,1.522950629679327,24.81633079575648,28.57553030200188,24.21283549665168,21.660626588615887,0.1151113826197504,0.2028910265154377,-0.3323195299336482,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996,6087.944999999961,6087.94499999996,1.0,1.01807321855,17.917045670000014,0.0960691545060375,3.296262343873285e-13,3574.2889995346045,3442.303575885009,3.2714678917557284e-10,3.1502491064437677e-10,3060064162.1356363,3176657611.3391023,0.000381614671395,0.000127204890465,17.182200337409974,1.461371623156595,2.531994985556336,0.0645685031707549,1.4389660740961687,0.2148106304694442,5.9031944932406494e-08,0.0112164042268734,0.0044485642603269,0.0607428251009345,0.0647940342716025,0.0638405971438473,0.0083674520073013,0.0,0.0014007534585581,0.0,0.1.1,1200.0,0.2715557481007048,True,1500.0,50.0,8000.0,10.0,434.4501423623813,0.0170878957053402,-0.0007258772061963,1.2543328923846029,-0.0003250791869748,1.0802061358752704,,,,,,,,CCCCC1(CC)COC(=O)CCC(=O)OCC(CC)(CCCC)COC(=O)CCC(=O)OCC(CC)(CCCC)COC(=O)CCC(=O)OCC(CC)(CCCC)COC(=O)CCC(=O)OCC(CC)(CCCC)COC(=O)CCC(=O)OCC(CC)(CCCC)COC(=O)CCC(=O)OCC(CC)(CCCC)COC(=O)CCC(=O)OCC(CC)(CCCC)COC(=O)CCC(=O)OCC(CC)(CCCC)COC(=O)CCC(=O)OCC(CC)(CCCC)COC(=O)CCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
e7f5953a-7e95-4740-9858-585d64390ad0,PE243,CH3,,*C(=O)CCC(=O)OCC(C)(C)C(C(C)C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OCC(C)(C)C(C(C)C)O*,PE243,1,wb97m-d3bj,RESP,,,,,,,228.28800000000007,234.80000000000007,-2026487.297394693,-9.9726548019102,1.7030470407160192,0.7972301802659975,-0.7149068526864559,-0.3312558929403268,-0.1214647508588706,23.19668713949926,26.879617345450352,22.864857637647468,19.84558643539997,-0.1883390086498859,0.1327159493102912,1.0630683569282358,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958,6422.133999999959,6422.133999999956,0.9999999999999996,1.03613626355,18.020548469999994,0.0935751187956158,4.601532966253031e-13,3408.362971063672,3278.1586358372965,3.0541325915610235e-10,2.9374679216725003e-10,3274338625.422632,3404367644.328397,0.0003705688109513,0.0001235229369837,18.99196418952942,1.5034914621846769,2.5883608063768992,0.0748735391353256,1.4439076647044375,0.2075761315460877,5.87779861027016e-08,0.0140481771574345,-0.0006218724072628,0.0726470118841177,0.0481816426703686,0.0638008666470889,0.0089933145019724,0.0,0.0005269910923683,0.0,0.1.1,1250.0,0.4443122935293662,True,1250.0,50.0,8000.0,10.0,361.7359881421569,0.0223389198393129,-0.000672898997332,1.2519580191039776,-0.00026021779701,1.1026763773177866,,,,,,,,CC(C)C1OC(=O)CCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCC(=O)OCC1(C)C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
73f4ed17-2d27-415b-aefe-eb6638621d6a,PE244,CH3,,*C(=O)CCC(=O)OCC(C)(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OCC(C)(C)CO*,PE244,1,wb97m-d3bj,RESP,,,,,,,186.2070000000001,184.61600000000004,-1716664.2074072154,-9.78966100014807,1.1054263794030337,3.746416756577985,3.4396536777826627,1.4565321893325107,0.2879845001432448,17.607239951844452,19.29523908720476,16.07920808259216,17.44727268573643,-0.3451539160782929,1.0878889710966957,0.6928385009854916,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964,6919.728999999965,6919.728999999963,0.9999999999999998,1.1060941749,18.859180395000006,0.093641715847576,1.131318428663744e-12,3412.4966430033123,3230.633505872015,2.840781147890113e-10,2.6892413710211813e-10,3522343047.356146,3720177377.1643934,0.0004358458352155,0.0001452819450718,14.74432566690445,2.010725804446873,3.085880634656604,0.0373132020345317,1.440539770436669,0.2169322516182466,5.747245990682059e-08,0.012881303572197,0.0069649619931199,0.0652178631529199,0.0503884519681212,0.0631253564426869,0.0175997723618903,0.0,0.000754542127311,0.0,0.1.1,1250.0,0.2788154412049415,True,1500.0,50.0,8000.0,10.0,386.85552848402455,0.0162981144486763,-0.0007365524436325,1.3408178049230937,-0.0002906750636169,1.168327675438085,,,,,,,,CC1(C)COC(=O)CCC(=O)OCC(C)(C)COC(=O)CCC(=O)OCC(C)(C)COC(=O)CCC(=O)OCC(C)(C)COC(=O)CCC(=O)OCC(C)(C)COC(=O)CCC(=O)OCC(C)(C)COC(=O)CCC(=O)OCC(C)(C)COC(=O)CCC(=O)OCC(C)(C)COC(=O)CCC(=O)OCC(C)(C)COC(=O)CCC(=O)OCC(C)(C)COC(=O)CCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
d1936e99-a276-4b21-9739-d76f028c644f,PE247,CH3,,*C(=O)CCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE247,1,wb97m-d3bj,RESP,,,,,,,278.3479999999996,271.1840000000001,-2430090.7073637205,-9.936011173204284,1.5752298206322377,3.965401390502666,0.0731692524428055,-0.5354108348416871,3.928408034590038,27.74475188053064,30.49957495054244,28.062623292759167,24.6720573982903,-1.200531770043074,0.4481442035659638,2.313809697727981,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6710.421999999978/6710.421999999978/6710.421999999978/6710.421999999978/6710.421999999978/6710.421999999978/6710.421999999978/6710.421999999978/6710.421999999978/6710.421999999978,6710.421999999979,6710.421999999979,1.0,1.1081659578499998,21.90095259500001,0.1107676917213806,7.595756614989497e-13,3476.184251799947,3430.60031718146,2.422941592858452e-10,2.3912775861980704e-10,4128252199.8803954,4183097673.554301,0.0002013589741393,6.711965804645979e-05,36.35765089416504,1.5650657181069954,2.723853161944008,0.0750407567334522,1.469281267775851,0.2212062233872232,5.74235117890731e-08,0.0097374491293165,0.0075110730957415,0.0478013572964297,0.0647051379760549,0.0840829946306507,0.0062238058664055,0.0,0.001144405392624,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1CCC(=O)OCC2CC3CC2C2CC(COC(=O)CCC(=O)OCC4CC5CC4C4CC(COC(=O)CCC(=O)OCC6CC7CC6C6CC(COC(=O)CCC(=O)OCC8CC9CC8C8CC(COC(=O)CCC(=O)OCC%10CC%11CC%10C%10CC(COC(=O)CCC(=O)OCC%12CC%13CC%12C%12CC(COC(=O)CCC(=O)OCC%14CC%15CC%14C%14CC(COC(=O)CCC(=O)OCC%16CC%17CC%16C%16CC(COC(=O)CCC(=O)OCC%18CC%19CC%18C%18CC(COC(=O)CCC(=O)OCC%20CC%21CC%20C%20CC(CO1)CC%21%20)CC%19%18)CC%17%16)CC%15%14)CC%13%12)CC%11%10)CC98)CC76)CC54)CC32,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
dd6b2cd9-2457-45be-b3fd-b2cb65fbf773,PE248,CH3,,*C(=O)CCC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE248,1,wb97m-d3bj,RESP,,,,,,,310.34899999999965,294.5680000000001,-2724071.906663727,-8.333544408930043,1.588657158167275,1.2681524365514665,-0.3800298481570773,-0.7154474419180364,-0.97566534974553,35.02697616969423,45.07548189062015,32.62272692111456,27.38271969734796,-0.4880274224956176,-3.5511126065776564,0.0359464477702621,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,7478.446000000008/7478.446000000008/7478.446000000008/7478.446000000008/7478.446000000008/7478.446000000008/7478.446000000008/7478.446000000008/7478.446000000008/7478.446000000008,7478.446000000008,7478.446000000009,1.0000000000000002,1.14698732895,22.09089507999999,0.1046951336764166,3.535334740193336e-13,2880.195247471956,2804.579308045537,2.492560780071196e-10,2.427145758881629e-10,4012551051.40977,4120778920.912455,0.0002683016192337,8.94338730779106e-05,28.982296095848085,1.6038700232699634,3.058547400462189,0.0364365877777629,1.5667410051416366,0.249567114268474,7.554518824453469e-08,0.0105241009231397,0.0004592124464695,0.0602713891124906,0.0769774030412017,0.0658581929747898,0.0367526071910242,0.0004060722958187,-0.0016818637164605,0.0,0.1.1,1300.0,0.4932303760050992,True,1250.0,50.0,8000.0,10.0,477.8431851181268,0.0199698999379428,-0.0007976290975322,1.4588699997448034,-0.000294258951352,1.2183380058006803,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CCC(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
ce470aee-a622-4964-a31f-11057347f0e9,PE249,CH3,,*C(=O)CN(C)CC(=O)OCC(CC1)CCC1CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CN(C)CC(=O)OCC(CC1)CCC1CO*,PE249,1,wb97m-d3bj,RESP,,,,,,,255.31400000000016,253.84800000000007,-2271957.860053985,-9.128804601731268,1.2520694058528838,2.8224320650695605,2.1988357057214407,-0.8512207422123232,-1.551343788205831,25.55763068368192,29.766368636966472,23.80983496152793,23.09668845255134,0.9673769150259746,-2.306761440894663,-0.1028891110097834,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,6412.919999999963/6412.919999999963/6412.919999999963/6412.919999999963/6412.919999999963/6412.919999999963/6412.919999999963/6412.919999999963/6412.919999999963/6412.919999999963,6412.919999999963,6412.919999999963,1.0,1.1205750847499998,21.15069277,0.1099236405997584,6.271039241229039e-13,3304.6737656970586,3199.883108029894,2.09329417187411e-10,2.0269427591426044e-10,4777556525.47628,4934021651.177193,0.0002859525163116,9.531750543721551e-05,29.12447320175171,1.5817863505085556,2.7656586332662685,0.0328500437628708,1.4777930446303071,0.214201104977293,5.7843178835430695e-08,0.0071449264954798,0.0038798412081274,0.0646758600648653,0.0619766400810689,0.0690877242416852,0.0045883968792906,0.0,0.0028477160067755,0.0,0.1.1,1400.0,0.4674588144177479,True,1350.0,50.0,8000.0,10.0,390.228233350821,0.0235461293320254,-0.0006815786088293,1.3407033608146774,-0.0002368625850109,1.167162612497234,,,,,,,,CN1CC(=O)OCC2CCC(CC2)COC(=O)CN(C)CC(=O)OCC2CCC(CC2)COC(=O)CN(C)CC(=O)OCC2CCC(CC2)COC(=O)CN(C)CC(=O)OCC2CCC(CC2)COC(=O)CN(C)CC(=O)OCC2CCC(CC2)COC(=O)CN(C)CC(=O)OCC2CCC(CC2)COC(=O)CN(C)CC(=O)OCC2CCC(CC2)COC(=O)CN(C)CC(=O)OCC2CCC(CC2)COC(=O)CN(C)CC(=O)OCC2CCC(CC2)COC(=O)CN(C)CC(=O)OCC2CCC(CC2)COC(=O)C1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,False,,,GAFF2_mod
f924b63a-d939-4dbe-ae15-bc8ffbb46bad,PE250,CH3,,*C(=O)CSCC(=O)OC(C)C(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OC(C)C(C)O*,PE250,1,wb97m-d3bj,RESP,,,,,,,204.24700000000007,187.07200000000003,-2658999.9872176857,-9.395463177870091,0.7243842261751259,1.74171788373516,1.7388468755666722,-0.0630293927612694,-0.0775888233127162,19.010946586834937,22.265057716117205,17.061311479482885,17.706470564904723,0.440503400196748,0.0181653878171583,0.6856560567791931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973,8199.949999999972,8199.949999999975,1.0000000000000004,1.20800009735,19.10291946000001,0.0856668942004005,7.31760373457607e-13,2803.3524641441827,2674.697019851533,2.4619550608428543e-10,2.3484465035907944e-10,4070079502.076509,4264547628.4947658,0.0003564198152207,0.0001188066050735,15.481166732788086,2.0004815287895306,3.1882706400593417,0.0301883821391757,1.4791176799936545,0.2174741125378798,6.421890456173917e-08,0.0105967588705457,-0.0039438948562154,0.0720114165286078,0.0628843311578808,0.06065219939056,0.0134566244009417,0.0,0.001816677045559,0.0,0.1.1,1300.0,0.3947088725456862,True,1350.0,50.0,8000.0,10.0,383.7078798794616,0.0256140183830829,-0.000832585471298,1.4925610448900162,-0.0002833316808639,1.2818080374468015,,,,,,,,CC1OC(=O)CSCC(=O)OC(C)C(C)OC(=O)CSCC(=O)OC(C)C(C)OC(=O)CSCC(=O)OC(C)C(C)OC(=O)CSCC(=O)OC(C)C(C)OC(=O)CSCC(=O)OC(C)C(C)OC(=O)CSCC(=O)OC(C)C(C)OC(=O)CSCC(=O)OC(C)C(C)OC(=O)CSCC(=O)OC(C)C(C)OC(=O)CSCC(=O)OC(C)C(C)OC(=O)CSCC(=O)OC1C,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
4c1a9c21-8dae-4bee-a74e-a237da54a08c,PE251,CH3,,*C(=O)CSCC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE251,1,wb97m-d3bj,RESP,,,,,,,342.4159999999997,312.88000000000005,-3769655.042887901,-8.43164544229672,1.348242398163005,3.80427392818514,-3.487326835035035,1.4762888105992091,-0.3627988616482895,37.63758096416777,44.72146755718472,34.79033232986952,33.400943005449065,-2.349948796319798,-0.6717265094766438,1.7904340916214982,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,8248.054000000013/8248.054000000013/8248.054000000013/8248.054000000013/8248.054000000013/8248.054000000013/8248.054000000013/8248.054000000013/8248.054000000013/8248.054000000013,8248.054000000015,8248.054000000013,0.9999999999999998,1.1943893624,22.636459690000017,0.1011573881372256,4.026348760243074e-13,2800.0585785415337,2736.984687404852,2.2150461008101182e-10,2.1651552106428686e-10,4515646947.597737,4619705486.761196,0.0002359288507475,7.864295024918564e-05,28.08294663619996,1.7703260177579836,3.2557815067869607,0.037512934616423,1.5765327427709763,0.2281569379695285,6.8221401305105e-08,0.0152981667993265,-0.0068171532640607,0.0625375046898026,0.0652991915130116,0.0593470994146547,0.0320554874153175,0.0001512026856497,0.0002854387158263,0.0,0.1.1,1350.0,0.4448883283315665,True,1350.0,50.0,8000.0,10.0,439.6365977898356,0.0313550059596986,-0.0008053150647703,1.5001577296984034,-0.0002623173428708,1.261436058634864,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)CSCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CSCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CSCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CSCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CSCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CSCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CSCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CSCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CSCC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)CSCC(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
561fe331-66a6-455e-b314-294b2b84cc66,PE254,CH3,,*C(=O)CN(C)CC(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CN(C)CC(=O)Oc1cccc(c1)O*,PE254,1,wb97m-d3bj,RESP,,,,,,,221.21200000000007,202.11200000000005,-2055887.104733432,-8.612953822000476,1.56197835622394,1.584306630001867,-0.7826824332016594,1.283136777546669,-0.5009947272502491,22.2925681045719,27.341080953998947,20.81707110696813,18.719552252748613,-1.3419457426883632,-0.3753201822300092,-2.404037711911056,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,8214.913999999997/8214.913999999997/8214.913999999997/8214.913999999997/8214.913999999997/8214.913999999997/8214.913999999997/8214.913999999997/8214.913999999997/8214.913999999997,8214.913999999995,8214.913999999999,1.0000000000000004,1.26198453595,19.465744340000008,0.0871985377780702,7.30092830372125e-13,3671.406746479234,3076.832824074407,3.3806176860954247e-10,2.8321158220121643e-10,2962286462.9549894,3532702936.0217423,0.000917778999353,0.0003059263331176,27.176227437973026,1.922576259250903,3.3395883349562245,0.0846930671122624,1.554674266753432,0.232825233830203,5.025086164702329e-08,0.0080696474973087,-0.0044851634288089,0.0673042954605637,0.0596606004783805,0.0702304728558052,0.03243601328471,0.0002732267977988,-0.0006638591155551,0.0,,,,,,,,,,,,,,,,,,,,,,CN1CC(=O)Oc2cccc(c2)OC(=O)CN(C)CC(=O)Oc2cccc(c2)OC(=O)CN(C)CC(=O)Oc2cccc(c2)OC(=O)CN(C)CC(=O)Oc2cccc(c2)OC(=O)CN(C)CC(=O)Oc2cccc(c2)OC(=O)CN(C)CC(=O)Oc2cccc(c2)OC(=O)CN(C)CC(=O)Oc2cccc(c2)OC(=O)CN(C)CC(=O)Oc2cccc(c2)OC(=O)CN(C)CC(=O)Oc2cccc(c2)OC(=O)CN(C)CC(=O)Oc2cccc(c2)OC(=O)C1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
f5c16cf2-7fd4-4bc7-b3d9-474f078da7d2,PE259,CH3,,*C(=O)CSCC(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)Oc1cccc(c1)O*,PE259,1,wb97m-d3bj,RESP,,,,,,,224.237,191.8160000000001,-2852851.589037242,-8.83942642337569,1.2053033897689376,2.471649714429296,-0.3113642977002998,-1.8805778756567093,1.5733821654469446,21.989028549237982,24.9021041819832,18.480417976530354,22.58456348920041,1.104171300382203,-2.258951968744385,1.7558251195140566,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,43,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,9672.261000000019/9672.261000000019/9672.261000000019/9672.261000000019/9672.261000000019/9672.261000000019/9672.261000000019/9672.261000000019/9672.261000000019/9672.261000000019,9672.261000000017,9672.26100000002,1.0000000000000002,1.33775703645,22.32390845,0.0906678731832028,8.501607953843219e-13,2752.757713547394,2579.016832331348,2.3332916148373133e-10,2.186189855411192e-10,4286897852.96197,4574357333.64879,0.0004232833140533,0.0001410944380177,23.847021231651308,2.952775016614716,4.436505521599472,0.048148030719696,1.5759855662361746,0.2017270616119945,5.477960928410172e-08,0.0218884921520339,-0.0621773391289374,0.0665425650144643,0.0785937157609997,0.0686283763000525,0.0257337792444058,8.173699871240277e-05,0.0024357352702631,0.0,0.1.1,1450.0,0.4321502226873162,True,1450.0,50.0,8000.0,10.0,448.2158274313112,0.055512103201962,-0.0008884330531618,1.6778062315436932,-0.0002981008223091,1.413209982232681,,,,,,,,O=C1CSCC(=O)Oc2cccc(c2)OC(=O)CSCC(=O)Oc2cccc(c2)OC(=O)CSCC(=O)Oc2cccc(c2)OC(=O)CSCC(=O)Oc2cccc(c2)OC(=O)CSCC(=O)Oc2cccc(c2)OC(=O)CSCC(=O)Oc2cccc(c2)OC(=O)CSCC(=O)Oc2cccc(c2)OC(=O)CSCC(=O)Oc2cccc(c2)OC(=O)CSCC(=O)Oc2cccc(c2)OC(=O)CSCC(=O)Oc2cccc(c2)O1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
7d93b010-66b1-4885-b617-90471f57b02a,PE260,CH3,,*C(=O)COC(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OCC(CC)(CC)CO*,PE260,1,wb97m-d3bj,RESP,,,,,,,216.2330000000001,210.7680000000001,-2017520.1140827965,-10.141506126046792,1.3895461479216982,1.6092219432902335,-1.0199134730696373,-0.1909570114766449,-1.230002922754956,20.18633623850677,23.513843494710905,17.638400368141642,19.406764852667763,-1.3198671341464123,1.4450797887985964,-0.9094022310145377,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,6949.525999999963/6949.525999999963/6949.525999999963/6949.525999999963/6949.525999999963/6949.525999999963/6949.525999999963/6949.525999999963/6949.525999999963/6949.525999999963,6949.525999999964,6949.525999999964,1.0,1.10387066325,19.330572555,0.0957351908079664,8.352053278008138e-13,3968.118183023294,3922.945612788104,3.2655733664184167e-10,3.2283182532397513e-10,3063035912.7776613,3098242544.545828,0.0002316458813126,7.721529377089591e-05,26.460326585769653,1.4802388868552503,2.53403021957251,0.0278156114612278,1.4331054855513112,0.2171985462504696,4.958543462016384e-08,0.004626859058626,-0.003348066469184,0.0506544315875619,0.0707624458927003,0.0808271080372375,0.0121083204570262,0.0,0.0015674476865015,0.0,0.1.1,1200.0,0.4449128239351605,True,1200.0,50.0,8000.0,10.0,456.4170479102172,0.0133241873120192,-0.0007762693329452,1.382479337361467,-0.0002786574064043,1.1553607708447562,,,,,,,,CCC1(CC)COC(=O)COC(=O)OCC(CC)(CC)COC(=O)COC(=O)OCC(CC)(CC)COC(=O)COC(=O)OCC(CC)(CC)COC(=O)COC(=O)OCC(CC)(CC)COC(=O)COC(=O)OCC(CC)(CC)COC(=O)COC(=O)OCC(CC)(CC)COC(=O)COC(=O)OCC(CC)(CC)COC(=O)COC(=O)OCC(CC)(CC)COC(=O)COC(=O)OCC(CC)(CC)COC(=O)COC(=O)OC1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
e92fae6a-c0c5-4bac-9b31-96713d899dd6,PE261,CH3,,*C(=O)COC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE261,1,wb97m-d3bj,RESP,,,,,,,312.32099999999974,286.02400000000006,-2818383.4416901707,-8.381220077299238,1.4201775652728783,2.2410718314032945,-0.6089989556734231,0.4848628150897344,-2.101530698334253,33.6343096638283,40.79766013105996,26.306848170544423,33.79842068988051,-0.118540010543325,-0.2889447997117632,-0.6632322635980255,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,7838.095000000012/7838.095000000012/7838.095000000012/7838.095000000012/7838.095000000012/7838.095000000012/7838.095000000012/7838.095000000012/7838.095000000012/7838.095000000012,7838.095000000013,7838.095000000012,1.0,1.1795942301999998,23.057473024999982,0.1062393476889043,2.5614575918978924e-13,2739.841444006356,2669.9409661417803,2.653269982555504e-10,2.585727717132737e-10,3774564190.497513,3873549068.760557,0.0002698385631487,8.994618771626603e-05,18.629935329437256,1.435146796434505,2.849800424722869,0.0727801195619537,1.5539155795243074,0.2406161054337314,7.44503292629264e-08,0.00799841238129,0.002862786139008,0.0694812256413012,0.0624525088284464,0.057057810299094,0.03858691186498,0.0002694649715157,0.0019069853080958,0.0,0.1.1,1400.0,0.492289552860332,True,1300.0,50.0,8000.0,10.0,501.0018198483072,0.0260716979419548,-0.0008304939115223,1.5244001093462731,-0.000256922349893,1.2370397131567537,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)COC(=O)Oc2ccc1cc2,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
676bc1e7-abff-4b66-8472-3a0856eefa3e,PE262,CH3,,*C(=O)COC(=O)Oc1cccc(c1)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)Oc1cccc(c1)O*,PE262,1,wb97m-d3bj,RESP,,,,,,,194.142,165.53600000000003,-1901579.103989205,-8.915920524322063,1.4394147374397983,3.437857390896439,-3.063045629222868,-1.2536044907170614,0.9301025181634412,18.10600641420669,24.32298180643668,16.07288777324763,13.922149662935748,-0.14216536553048,0.861108900108531,1.8788303853578323,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,9737.170000000022/9737.170000000022/9737.170000000022/9737.170000000022/9737.170000000022/9737.170000000022/9737.170000000022/9737.170000000022/9737.170000000022/9737.170000000022,9737.170000000024,9737.17000000002,0.9999999999999996,1.35129848165,21.49530559,0.0869528802509786,1.875780968443325e-13,2423.609000686384,2345.248161784501,2.1171270384621887e-10,2.048614583200477e-10,4724117459.79356,4881857634.89852,0.0002732403116931,9.108010389770828e-05,32.13229090690613,1.7403394221646542,3.138537758264203,0.05791075734569,1.5486117447893608,0.2401843123337806,7.333829220491526e-08,0.0011394148508244,0.0092095382985238,0.0673842880960991,0.060208737793922,0.06135898380742,0.036512268457263,0.0001513800272643,0.0042197010024637,0.0,0.1.1,1450.0,0.382357172702493,True,1500.0,50.0,8000.0,10.0,508.3297927720809,0.0303509234740621,-0.0009087576530531,1.7247782479359064,-0.0002715590650746,1.4008712217541432,,,,,,,,O=C1COC(=O)Oc2cccc(c2)OC(=O)COC(=O)Oc2cccc(c2)OC(=O)COC(=O)Oc2cccc(c2)OC(=O)COC(=O)Oc2cccc(c2)OC(=O)COC(=O)Oc2cccc(c2)OC(=O)COC(=O)Oc2cccc(c2)OC(=O)COC(=O)Oc2cccc(c2)OC(=O)COC(=O)Oc2cccc(c2)OC(=O)COC(=O)Oc2cccc(c2)OC(=O)COC(=O)Oc2cccc(c2)O1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,True,,,GAFF2_mod
1e85c2fc-9fd8-4625-999c-d4da4019c7b5,PE264,CH3,,*C(=O)COC(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OCC(CC)(CCCC)CO*,PE264,1,wb97m-d3bj,RESP,,,,,,,244.2870000000001,243.90400000000005,-2224054.7523095766,-10.063590593075178,1.4681143828628551,2.81239436708742,-2.1155835925909883,-1.8484555668921885,-0.1306910708890848,23.93064362385936,25.59727228007155,24.935473512826785,21.25918507867973,1.653831763749183,0.2566101566492844,0.3280206687223942,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,6625.81899999996/6625.81899999996/6625.81899999996/6625.81899999996/6625.81899999996/6625.81899999996/6625.81899999996/6625.81899999996/6625.81899999996/6625.81899999996,6625.818999999961,6625.81899999996,0.9999999999999998,1.06116826655,18.900276084999994,0.0963217595454588,3.694691870647873e-13,3292.70396506122,3203.8005469375007,2.994269355446541e-10,2.9134344923054074e-10,3340466671.368921,3433150972.16612,0.0003069065798412,0.0001023021932804,25.697036909103392,1.3477420157237383,2.414034682265247,0.0648952796480451,1.437460492167179,0.2488509163215168,7.122005477529186e-08,0.015435900263172,0.0129028244935339,0.0699143918750181,0.0574609250699149,0.0801323108432385,0.0120688532350944,0.0,0.0009357105415447,0.0,0.1.1,1150.0,0.4469702921317977,True,1150.0,50.0,8000.0,10.0,513.9490780937961,0.0186298436854442,-0.0008563325046612,1.3883617607755274,-0.0003403079544806,1.1231514189364074,,,,,,,,CCCCC1(CC)COC(=O)COC(=O)OCC(CC)(CCCC)COC(=O)COC(=O)OCC(CC)(CCCC)COC(=O)COC(=O)OCC(CC)(CCCC)COC(=O)COC(=O)OCC(CC)(CCCC)COC(=O)COC(=O)OCC(CC)(CCCC)COC(=O)COC(=O)OCC(CC)(CCCC)COC(=O)COC(=O)OCC(CC)(CCCC)COC(=O)COC(=O)OCC(CC)(CCCC)COC(=O)COC(=O)OCC(CC)(CCCC)COC(=O)COC(=O)OC1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
946be694-79d9-45e1-b900-6269331e532d,PE265,CH3,,*C(=O)COC(=O)OCC(C)(C)C(C(C)C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OCC(C)(C)C(C(C)C)O*,PE265,1,wb97m-d3bj,RESP,,,,,,,230.26000000000013,227.00000000000009,-2120798.8016587906,-10.070555354716102,1.4596746298022296,3.0209324022527007,-1.6054441662099794,-0.3564481866465089,-2.534073064929074,22.072642287099285,24.54565915478393,21.670907816242952,20.00135989027097,1.2155338161722469,0.8783734959188542,0.1281703427169724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,6707.60999999996/6707.60999999996/6707.60999999996/6707.60999999996/6707.60999999996/6707.60999999996/6707.60999999996/6707.60999999996/6707.60999999996/6707.60999999996,6707.60999999996,6707.60999999996,1.0,1.0856937777,18.181433885,0.0919787385067058,5.4230459691501e-13,3030.7381720372787,2923.023825836676,3.44011775971276e-10,3.3177680309477713e-10,2907653221.6976647,3014792473.699865,0.0003660175060366,0.0001220058353455,14.716019161701205,1.3102631148799722,2.378237694885984,0.0410841688354554,1.4380454026233007,0.2147802248249695,6.527374415567956e-08,0.0121549055327631,0.0032474219566704,0.0657314065436395,0.0548051928305733,0.0667340913454705,0.0104284187333202,0.0,0.0016787878825323,0.0,0.1.1,1300.0,0.4439278310154682,True,1300.0,50.0,8000.0,10.0,428.4750287237285,0.0205099010146221,-0.0007322588356537,1.346868467997412,-0.0002490273066413,1.1398158247236154,,,,,,,,CC(C)C1OC(=O)COC(=O)OCC(C)(C)C(C(C)C)OC(=O)COC(=O)OCC(C)(C)C(C(C)C)OC(=O)COC(=O)OCC(C)(C)C(C(C)C)OC(=O)COC(=O)OCC(C)(C)C(C(C)C)OC(=O)COC(=O)OCC(C)(C)C(C(C)C)OC(=O)COC(=O)OCC(C)(C)C(C(C)C)OC(=O)COC(=O)OCC(C)(C)C(C(C)C)OC(=O)COC(=O)OCC(C)(C)C(C(C)C)OC(=O)COC(=O)OCC(C)(C)C(C(C)C)OC(=O)COC(=O)OCC1(C)C,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
c8f38a3e-02df-4a88-b652-d9867df7bc43,PE266,CH3,,*C(=O)COC(=O)OCC(C)(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OCC(C)(C)CO*,PE266,1,wb97m-d3bj,RESP,,,,,,,188.1790000000001,177.62400000000005,-1810972.6313857203,-10.325068456949165,1.1846801806737473,2.123034792674821,-1.811428833067171,0.1809183388304216,1.092369382725261,16.966326817220764,21.059103090384507,15.093767592861102,14.746109768416678,0.1487725955898566,0.2153518010943717,-0.8074481516640385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964/7557.229999999964,7557.229999999964,7557.229999999965,1.0000000000000002,1.1704727971,21.203839765,0.0998612343000432,6.671465939037775e-13,2929.3200290733766,2846.6894186077143,2.5214367652085443e-10,2.450271880112026e-10,3966230512.52803,4081394206.536589,0.0002850428361758,9.501427872527646e-05,22.526319705963136,1.4755009516282298,2.5638406898536465,0.0325546345852725,1.445108901856679,0.2267513595264821,6.613353749552007e-08,0.0090820593240362,-0.0001510356459493,0.0661211851671229,0.0674803330104469,0.0679862203147112,0.0108991947431266,0.0,0.0053334026129873,0.0,0.1.1,1350.0,0.4818216556880863,True,1300.0,50.0,8000.0,10.0,458.8635078847135,0.0221920376315866,-0.0008267189834296,1.4831576054350126,-0.0002492767318901,1.2181904282927412,,,,,,,,CC1(C)COC(=O)COC(=O)OCC(C)(C)COC(=O)COC(=O)OCC(C)(C)COC(=O)COC(=O)OCC(C)(C)COC(=O)COC(=O)OCC(C)(C)COC(=O)COC(=O)OCC(C)(C)COC(=O)COC(=O)OCC(C)(C)COC(=O)COC(=O)OCC(C)(C)COC(=O)COC(=O)OCC(C)(C)COC(=O)COC(=O)OCC(C)(C)COC(=O)COC(=O)OC1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
af172062-dc6b-4637-a0ea-6a1e8c35cb46,PE268,CH3,,*C(=O)COC(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,PE268,1,wb97m-d3bj,RESP,,,,,,,324.4169999999995,321.1040000000001,-2837431.602771646,-9.964282315165766,1.5025661983581715,2.500421981048336,-1.356660982875675,-0.0047314735307766,-2.100371080073881,32.89677662189794,39.298130582658885,29.41512517593901,29.977074107095937,-0.0896818465295658,0.2111046338951002,0.4183665113431114,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,6193.992999999967/6193.992999999967/6193.992999999967/6193.992999999967/6193.992999999967/6193.992999999967/6193.992999999967/6193.992999999967/6193.992999999967/6193.992999999967,6193.992999999967,6193.992999999966,1.0,1.034386619,21.999510259999987,0.1167429294127185,1.5608512797345758e-13,3371.3496915767446,3328.0388491488943,2.8082599050262816e-10,2.772601870929662e-10,3571372194.1110024,3618483230.6334,0.000202915861317,6.763862043902345e-05,20.47368372249604,1.2410178373934069,2.3203706088574743,0.0763498570686555,1.4419961066050309,0.231195720819088,6.629688081355368e-08,0.0108670836157477,0.0002143486436437,0.0595728035173986,0.0540660503880987,0.092979917309085,0.0120546741849081,0.0,0.0014408431602058,0.0,0.1.1,1450.0,0.4704039256884278,True,1400.0,50.0,8000.0,10.0,562.3633118652413,0.0263632744694915,-0.0006334133210133,1.3154858900240185,-0.0002205861720598,1.0833270473106626,,,,,,,,CC1(C)C2CCC(CC2)OC(=O)COC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COC(=O)OC2CCC1CC2,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
0d79d194-7b5a-4ac2-bbbb-a94b2de5ba13,PE269,CH3,,*C(=O)COC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,[ERROR: The system is partially oriented.],3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,,True,False,False,*C(=O)COC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE269,1,wb97m-d3bj,RESP,,,,,,,280.3199999999996,263.7200000000001,-2524393.416378202,-10.093013769865086,1.3019189459531118,4.063015100924051,-3.118566830694724,-0.6892402660133999,2.51148969508802,27.05838296490696,31.595231772524947,25.33197671764752,24.24794040454841,0.6963125973549761,0.0839462640476603,-2.686239945841632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,7038.06999999998/7038.06999999998/7038.06999999998/7038.06999999998/7038.06999999998/7038.06999999998/7038.06999999998/7038.06999999998/7038.06999999998/7038.06999999998,7038.06999999998,7038.069999999981,1.0000000000000002,1.15825540705,21.2040875,0.1042191288176484,4.155888252436356e-13,3123.2772456000093,3055.130689507483,2.1850979945899355e-10,2.1374023630828663e-10,4576964836.780237,4678933918.860002,0.0002394018814116,7.980062713722406e-05,25.125889415740968,1.4283743826846338,2.606807948649738,0.1035387488658672,1.4759517491995138,,,,,,,,,,,,0.1.1,1600.0,0.4767575550515925,True,1500.0,50.0,8000.0,10.0,454.1883177408412,0.0339680843628796,-0.000655096117264,1.4072647817405788,-0.0001964982994483,1.1989750103472436,,,,,,,,O=C1COC(=O)OCC2CC3CC2C2CC(COC(=O)COC(=O)OCC4CC5CC4C4CC(COC(=O)COC(=O)OCC6CC7CC6C6CC(COC(=O)COC(=O)OCC8CC9CC8C8CC(COC(=O)COC(=O)OCC%10CC%11CC%10C%10CC(COC(=O)COC(=O)OCC%12CC%13CC%12C%12CC(COC(=O)COC(=O)OCC%14CC%15CC%14C%14CC(COC(=O)COC(=O)OCC%16CC%17CC%16C%16CC(COC(=O)COC(=O)OCC%18CC%19CC%18C%18CC(COC(=O)COC(=O)OCC%20CC%21CC%20C%20CC(CO1)CC%21%20)CC%19%18)CC%17%16)CC%15%14)CC%13%12)CC%11%10)CC98)CC76)CC54)CC32,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
5d4c7b88-9eaf-4438-9a63-c17ba76932f2,PE270,CH3,,*C(=O)COC(=O)OC(C1CO1)C(C2CO2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OC(C1CO1)C(C2CO2)O*,PE270,1,wb97m-d3bj,RESP,,,,,,,230.17200000000005,197.5600000000001,-2302870.473734704,-10.391505076065734,1.157445370069055,2.226362644046568,-2.209895816686976,0.267111235739713,-0.0412636636404262,18.611220051831616,20.455952154748456,18.17310905587777,17.20459894486862,2.508102859063662,-1.8133155670065413,0.2500876691337779,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,8776.605999999976/8776.605999999976/8776.605999999976/8776.605999999976/8776.605999999976/8776.605999999976/8776.605999999976/8776.605999999976/8776.605999999976/8776.605999999976,8776.605999999974,8776.605999999978,1.0000000000000004,1.3285136464,19.112364795,0.0822845815061569,3.1605861756977056e-13,2557.8839715748213,2504.1108880073407,2.1890176850139902e-10,2.1430699841269795e-10,4577571513.172576,4676013648.066898,0.0002280577020577,7.601923401923845e-05,19.3814454870224,2.7742811285817863,3.889361623079332,0.0212511326685242,1.454331631539913,0.2352940566784861,6.924112206632561e-08,0.0080499372212044,0.0040336097375033,0.0604335678223675,0.0687111410033032,0.0765262990904831,0.01347006169642,0.0,0.0040694401072043,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1COC(=O)OC(C2CO2)C(C2CO2)OC(=O)COC(=O)OC(C2CO2)C(C2CO2)OC(=O)COC(=O)OC(C2CO2)C(C2CO2)OC(=O)COC(=O)OC(C2CO2)C(C2CO2)OC(=O)COC(=O)OC(C2CO2)C(C2CO2)OC(=O)COC(=O)OC(C2CO2)C(C2CO2)OC(=O)COC(=O)OC(C2CO2)C(C2CO2)OC(=O)COC(=O)OC(C2CO2)C(C2CO2)OC(=O)COC(=O)OC(C2CO2)C(C2CO2)OC(=O)COC(=O)OC(C2CO2)C(C2CO2)O1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
c542e67b-0362-4995-b77a-35205ed3ed03,PE271,CH3,,*C(=O)c1ccc(cc1)C(=O)OCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCCO*,PE271,1,wb97m-d3bj,RESP,,,,,,,192.17000000000004,173.66400000000004,-1807272.07785308,-10.065752366539607,-0.4836426759152611,1.633247258523015,0.3361688432879772,0.8520902660419027,-1.3521942518706431,19.92832206028429,26.80656079493522,18.296904462407504,14.68150092351017,-1.0575587824379398,-4.333461199773603,-2.3685139071305423,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,45,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016,8677.720000000016,8677.720000000018,1.0000000000000002,1.2597083128500002,22.383683875000006,0.0970260126102237,3.1373061130555374e-13,2705.436223098718,2627.5725763530577,2.1630000052272704e-10,2.1006869809044063e-10,4625164956.708195,4762154196.414384,0.0002658810454486,8.862701514953437e-05,33.9004838104248,1.4631116439994811,2.9375832134623456,0.025924923790496,1.573045317040442,0.2144138442492155,6.291374353286261e-08,0.0056390255861564,0.0047219460465268,0.0501216440007908,0.0510030865949262,0.0722948249182682,0.0291911827527673,0.0002288402413372,0.0012132941084423,0.0,0.1.1,1400.0,0.4013479233971571,True,1450.0,50.0,8000.0,10.0,512.3560402102898,0.0291311186269395,-0.0008579263211299,1.6265499541352118,-0.0002654654007534,1.3229990229917787,,,,,,,,O=C1OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
55739728-a706-4478-a5eb-551a6518ef29,PE272,CH3,,*C(=O)c1ccc(cc1)C(=O)OCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,nan[ERROR: Low linearity of temperature gradient.],3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,False,True,*C(=O)c1ccc(cc1)C(=O)OCCCCO*,PE272,1,wb97m-d3bj,RESP,,,,,,,220.22400000000007,207.20800000000008,-2013822.554028781,-9.91833118343041,-0.3335374796862072,2.5326157361460164,-1.6958679721432015,1.5000708312370403,1.1348840422286095,23.383845549651067,30.31439588178289,15.716347717386968,24.120793049783344,1.964742080177156,-3.050766842245573,0.2921908008738004,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001,7737.910000000001,7737.910000000001,1.0,1.1957359063,22.057863535000003,0.1024210540710946,3.32599637197551e-13,2862.798823400275,2768.3933088933527,2.3915685235075715e-10,2.3127210306306875e-10,4181564586.3274302,4324213139.2213,0.0002999821134467,9.99940378155882e-05,34.81758241271972,1.4040702151969722,2.817634320397218,0.0359300804577347,1.55356496652063,0.2599187048547301,7.592965621715459e-08,0.0083615918604397,0.0082268303256043,0.0680922715134823,0.084574262546363,0.0575260712116911,0.0314787241764966,0.0004059700588174,0.0012529831618353,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d97db36f-0d1c-4cf7-9ac0-fabed0033946,PE273,CH3,,*C(=O)c1ccc(cc1)C(=O)OC/C=C/CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OC/C=C/CO*,PE273,1,wb97m-d3bj,RESP,,,,,,,218.20800000000008,201.57600000000005,-2010583.04142066,-9.861085946326996,-0.3021987636455404,3.261893111122834,2.316460919410187,-1.198985483362003,1.958670285658896,23.98087401384456,32.72577557659085,16.798796691681975,22.418049773260865,-2.542136460939984,0.8081096179308453,-3.4569588300875944,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017/8321.974000000017,8321.974000000017,8321.974000000017,1.0,1.2173459289,23.739367644999984,0.1055196479370417,1.8015088282164018e-13,2758.6359797534665,2650.18508238159,2.9510203746919835e-10,2.834985922598306e-10,3388787773.136785,3527481012.8224354,0.0003602776144067,0.0001200925381355,39.62895034790039,1.61768539944955,3.1458496184876905,0.0496102498357465,1.590020194537837,0.2482345870433666,7.391862650805333e-08,0.0121309934439676,0.010140812307328,0.0575173468996015,0.0878761917696382,0.0553440679801615,0.0246310273861874,0.0001320515474601,0.000462095709022,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc(cc2)C(=O)OC/C=C/COC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
bafc8e32-462c-4481-8ef3-fb164302b210,PE274,CH3,,*C(=O)c1ccc(cc1)C(=O)OCC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCC(C)CO*,PE274,1,wb97m-d3bj,RESP,,,,,,,220.22400000000007,207.1680000000001,-2013826.9299355028,-9.918580034273331,-0.3191620853645689,3.880538673380496,2.280945014706252,-2.411289062857493,-2.010361980050404,23.58484406859816,32.302431242731906,21.03552888992174,17.416572073140845,-0.7721926350842723,3.219937895002276,2.689982530331073,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001,7737.910000000001,7737.910000000001,1.0,1.1821282164499998,21.527420445,0.0999580530503328,4.111604732810509e-13,2920.5567464794453,2868.965779950989,2.3151515698926046e-10,2.2742545360247686e-10,4319814169.919016,4397473479.191066,0.0002168351617615,7.227838725386304e-05,29.13941261100769,1.336986949097962,2.7445649223269064,0.0642480528245414,1.5516371912367093,0.2387323678307695,6.91482307882123e-08,0.0105669332508204,0.0035558741256168,0.0530047546159627,0.0789087241276786,0.0620915082454139,0.0299417210764528,0.0001494730286344,0.0005133793601895,0.0,0.1.1,1350.0,0.4779517353191799,True,1300.0,50.0,8000.0,10.0,495.5975507823456,0.0382552695678235,-0.0008340605988664,1.524784976427887,-0.0002594741949245,1.2400213619214406,,,,,,,,CC1COC(=O)c2ccc(cc2)C(=O)OCC(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)COC(=O)c2ccc(cc2)C(=O)OCC(C)COC(=O)c2ccc(cc2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
05df250a-5873-416c-a026-f25baa2bb0fa,PE275,CH3,,*C(=O)c1ccc(cc1)C(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,[ERROR: The system is partially oriented.],3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,,True,False,False,*C(=O)c1ccc(cc1)C(=O)OCC(CC)(CCCC)CO*,PE275,1,wb97m-d3bj,RESP,,,,,,,290.3589999999995,290.0560000000001,-2530195.3957606573,-9.892461055011236,-0.303834819052809,1.6862541896363537,1.0714144927466278,-1.0380078151715666,0.7861704347286239,32.26609831976324,36.402739379257135,31.96014164739352,28.43541393263905,-6.94818729767795,0.4843369266026949,3.8389762218224392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983,6708.326999999983,6708.326999999983,1.0,1.0449957856,18.686696145000003,0.0945287661464437,8.300371189586789e-13,3552.636177701233,3249.816948299652,4.4915388140918444e-10,4.10848715150737e-10,2228272691.824112,2435472409.1290755,0.0006873194451624,0.0002291064817208,22.36180044555664,1.347858496654551,2.5907253863449045,0.1051017947972025,1.4976204090791343,,,,,,,,,,,,0.1.1,1300.0,0.4571862490348181,True,1250.0,50.0,8000.0,10.0,574.477441646024,0.0150341317947514,-0.0007993371750546,1.382490763802248,-0.0003587891729778,1.129405874646901,,,,,,,,CCCCC1(CC)COC(=O)c2ccc(cc2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc(cc2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc(cc2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc(cc2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc(cc2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc(cc2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc(cc2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc(cc2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc(cc2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc(cc2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
8902609d-0826-468c-a5bf-e7d571acefad,PE276,CH3,,*C(=O)c1ccc(cc1)C(=O)OCC(CC1)CCC1CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCC(CC1)CCC1CO*,PE276,1,wb97m-d3bj,RESP,,,,,,,274.31599999999963,263.22400000000005,-2423780.2191047184,-9.935330913373944,-0.3518245837865371,1.880812798225215,-1.006174735750855,-0.3864669620725613,1.5413346393080465,29.821721040891003,36.762025944089686,24.54686517984669,28.15627199873663,-3.233067030148544,-1.3594304802698154,-1.3247113449997858,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,26,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993,7162.285999999993,7162.285999999993,1.0,1.13292449345,23.089642570000017,0.1123016700233033,4.764373050437099e-13,3184.195989389672,3058.75553441148,2.5822289157485957e-10,2.480120632186935e-10,3876889755.036474,4035058681.5137615,0.0003486359841574,0.0001162119947191,26.126707671165462,1.2822026151064057,2.6343572430758053,0.0747010800024298,1.5336735728209572,0.2226965625277102,6.173234238664998e-08,0.0048744019681615,0.0058392746327589,0.0459584852187936,0.072300651979701,0.0720234735034184,0.0226203076940564,0.0001878766578554,-0.001107909127035,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCC2CCC(CC2)COC(=O)c2ccc(cc2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc(cc2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc(cc2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc(cc2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc(cc2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc(cc2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc(cc2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc(cc2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc(cc2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
67dd8bee-c752-448c-aaa0-17b85376919b,PE277,CH3,,*C(=O)c1ccc(cc1)C(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,PE277,1,wb97m-d3bj,RESP,,,,,,,370.4889999999995,367.9600000000001,-3143563.3120210813,-9.85600446438389,-0.2737462648569482,3.662187279238749,-2.9732284197636445,2.040478725963815,-0.6387292078940638,42.12169914927133,54.3327628260283,35.389549480181,36.64278514160469,-4.957770954165884,-0.2982207239517968,1.1278831021790816,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,6328.382999999978/6328.382999999978/6328.382999999978/6328.382999999978/6328.382999999978/6328.382999999978/6328.382999999978/6328.382999999978/6328.382999999978/6328.382999999978,6328.382999999978,6328.382999999977,1.0,1.03612333645,19.979414344999988,0.1046663550859522,6.935645916049136e-14,3245.7048761326096,3203.680543659997,2.7670295373479315e-10,2.7311364633281824e-10,3622395810.066296,3669821373.678845,0.0002005253305423,6.684177684746444e-05,29.23863416481018,1.2031993694005707,2.4715595143817954,0.0712559208938091,1.5061076140107734,0.2218507001285465,6.59690637179444e-08,0.0155318352518909,0.0061518272861354,0.0600880910029872,0.0582145925817509,0.0666316198578886,0.0142104393637529,-1.869456685641472e-05,0.0010409893509966,0.0,0.1.1,1400.0,0.4526798562633777,True,1400.0,50.0,8000.0,10.0,573.9507515473802,0.0236207115719584,-0.0006268853533259,1.3267890839601275,-0.0002011423798582,1.0824335843723294,,,,,,,,CC1(C)C2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc(cc2)C(=O)OC2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
4eb881ef-3981-4aeb-8720-b6af82509f78,PE278,CH3,,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(cc2)O*,PE278,1,wb97m-d3bj,RESP,,,,,,,358.39299999999974,332.56000000000006,-3124517.6353449724,-8.360089296318133,-0.4131615766142618,2.021848275571253,-1.146770244069088,-0.3149944399303457,-1.635104571445246,42.95085505135848,58.65659882807359,34.11144324068045,36.084523085321415,1.0642554123147518,-0.1193176037124266,-0.622714937515586,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285/7914.7160000000285,7914.716000000028,7914.71600000003,1.0000000000000004,1.1487346947,24.579645530000004,0.1125937837481466,3.546049533281148e-13,2953.173137925826,2839.2851752306333,3.0462141798849956e-10,2.92882442534726e-10,3285388186.546183,3417268352.733211,0.0003644559043877,0.0001214853014625,27.45673624897003,1.326857286871837,2.922962449546654,0.0335019923033913,1.611243359233737,0.2829222044948231,8.339852811214766e-08,0.0216922526333466,0.006603375083383,0.074687486648609,0.0516501595182335,0.0792039199078339,0.0476348281301003,-3.567166306460847e-05,0.0014858542363811,0.0,0.1.1,1400.0,0.4380398807058808,True,1400.0,50.0,8000.0,10.0,488.7678330928355,0.0209346460280049,-0.0007774965288114,1.4775296898704895,-0.0002149363012572,1.2025683464645949,,,,,,,,CC1(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)OC(=O)c2ccc(cc2)C(=O)Oc2ccc1cc2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
101eab9a-12c0-4125-bf20-c68275bf96dd,PE280,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(C)(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(C)(C)CO*,PE280,1,wb97m-d3bj,RESP,,,,,,,240.2990000000001,241.33600000000007,-2126621.6510894056,-9.839528004165702,1.619137517477005,1.386771091490851,-0.1669279341661562,-0.3434361021002551,1.3331619439377684,24.394662450413826,29.17923175336205,23.4654720044135,20.53928359346592,-0.2558134046475029,0.3578170460842275,-0.9119503015277516,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967,6518.142999999967,6518.142999999967,1.0,1.0634010024499998,22.97253797999999,0.1182318942653226,4.509267377120073e-13,3414.0080532949323,3310.9865060555967,2.399747900726585e-10,2.3273480941974663e-10,4167817638.316671,4297581575.235848,0.0002959759765479,9.865865884932148e-05,25.82728588962555,1.3957849354481795,2.518475831544773,0.0748515879037785,1.4569457423310566,0.2363708149708561,6.510768384981724e-08,0.0151981824292351,0.0033823166070494,0.0565926545895827,0.0727567629858068,0.0816551438274994,0.0058166543913067,0.0,0.0009691001403756,0.0,0.1.1,1300.0,0.4621191205958082,True,1250.0,50.0,8000.0,10.0,420.77483924619867,0.022502534448136,-0.0006633376278008,1.2922360013288077,-0.0002211298149764,1.106166079974244,,,,,,,,CC1(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)(C)COC(=O)C2CCC(CC2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
919a7062-5126-4ff3-9026-9984e62aa52a,PE281,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(C)CO*,PE281,1,wb97m-d3bj,RESP,,,,,,,226.27200000000013,224.2160000000001,-2023342.8725980604,-9.827060754922533,1.6310310449552046,2.8182948008001736,1.0836824089191617,2.591596925203893,-0.228130221781729,22.582612755466894,26.863190811832613,22.41578119383553,18.46886626073253,0.3323032164316152,-0.1265981746350127,-0.0285422315176581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997,6591.95799999997,6591.95799999997,1.0,1.0922375365,20.89935430999999,0.1068376212178199,5.69210515869042e-13,3330.214376755269,3247.971396987677,2.2872317194077719e-10,2.2307477865216232e-10,4372304736.785842,4483035120.399343,0.0002616427362599,8.721424541999715e-05,16.970604122161866,1.4520280730135164,2.5898408902439263,0.0533972591551221,1.4621261290430487,0.2338496804028776,6.429060189108746e-08,0.0096324890419486,0.0050325372808172,0.0498062889689063,0.0823775262661913,0.0725662151250407,0.0140082952235811,0.0,0.0004263284963921,0.0,0.1.1,1300.0,0.4560703865409786,True,1300.0,50.0,8000.0,10.0,421.3877091449526,0.0199829600154054,-0.0006861738149956,1.3201058709668645,-0.0002778512479186,1.1480437598340751,,,,,,,,CC1COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
5680fde0-a0c3-49ae-ab32-74ae5e1a5d2f,PE282,CH3,,*C(=O)C(CC1)CCC1C(=O)OCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCCCCO*,PE282,1,wb97m-d3bj,RESP,,,,,,,226.27200000000013,223.96800000000005,-2023338.2528755225,-9.688870436861672,1.7464036518167587,4.401290954042453,3.2677116679663816,2.948385385391266,-0.0211219408080278,22.435065233513512,26.9157288344254,19.192747134615868,21.19671973149928,0.5019414611441053,-0.4175048432776241,0.4695720281567673,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997,6591.95799999997,6591.95799999997,1.0,1.0954731175,22.208582929999984,0.1135304055649497,9.675721596553934e-13,3421.9690649065337,3327.7038991009645,2.582529051892845e-10,2.511353072845525e-10,3873105514.318767,3982591674.098904,0.0002971508478864,9.905028262882109e-05,31.63622842884064,1.6312067476981953,2.763392169624683,0.036357086597064,1.4602004731975975,0.2681262087224291,7.15255924222738e-08,0.0045037981043253,0.0023035252979781,0.0676945606841212,0.0914469680848984,0.090008434993446,0.0121471633482381,0.0,2.1758209421758097e-05,0.0,0.1.1,1300.0,0.4372681802881657,True,1300.0,50.0,8000.0,10.0,422.1486757328771,0.0190841780760508,-0.0006943118085682,1.3264724062683173,-0.0002812751503352,1.152109527966124,,,,,,,,O=C1OCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCOC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
ba6c9cc5-9748-4cc4-99ca-5ef110027f63,PE284,CH3,,*C(=O)C(CC1)CCC1C(=O)OCCCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCCCCCCCCCCO*,PE284,1,wb97m-d3bj,RESP,,,,,,,310.4339999999994,325.77600000000007,-2642957.108166595,-9.779569595923274,1.6506648962984076,1.7413204581305133,-1.4006158864714575,-0.8846893941206336,0.536466916405942,33.685077295382314,41.18537833082576,27.680042288168845,32.18981126715234,-0.5327088501557542,0.4018133870826438,0.0364799881526774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,5928.31599999996/5928.31599999996/5928.31599999996/5928.31599999996/5928.31599999996/5928.31599999996/5928.31599999996/5928.31599999996/5928.31599999996/5928.31599999996,5928.315999999961,5928.31599999996,1.0,1.011399708515,22.916971069999995,0.1248528353710103,1.1008600669741073e-12,3762.559259018123,3549.526929523092,3.1361864298962423e-10,2.9583633106355623e-10,3190040283.5117884,3381312791.6857305,0.0004739843314008,0.0001579947771336,29.164945914268493,1.5070035780148126,2.655469562132621,0.0568730837592345,1.4657646414475307,0.3040179691389134,7.989012134139354e-08,0.020446714443769,0.010630398777151,0.0693296790013383,0.0957244918626711,0.0935929785050105,0.0144480165733515,0.0,-0.0001543100243783,0.0,0.1.1,1200.0,0.4607302585482887,True,1150.0,50.0,8000.0,10.0,403.0573737096161,0.0085264737014848,-0.0006714140334901,1.218594534255559,-0.0002889800180877,1.0644516843902292,,,,,,,,O=C1OCCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCCOC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
cf955eed-3210-4f37-86ad-b144017bbabd,PE285,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(CC)(CCCC)CO*,PE285,1,wb97m-d3bj,RESP,,,,,,,296.4069999999994,307.1120000000001,-2539705.4283950706,-9.847094298121112,1.4706586209161827,1.6415659015501345,1.1746634514376078,-1.0773227425163672,0.3927850473806318,31.107021224561425,36.20245303935135,28.96521270709012,28.153397927242818,1.043965362701517,-0.2292595498336124,0.2364460681333433,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,20,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958,5958.209999999957,5958.209999999959,1.0000000000000002,0.997189537575,19.63247759,0.1066364372465306,1.0250402849126824e-12,3799.7307662806406,3731.4410780640255,3.1471800776911886e-10,3.090248144851622e-10,3180884357.033542,3238317854.27962,0.0002636295409761,8.787651365872274e-05,20.91275053405762,1.3720593630231526,2.448089991631846,0.0335897275542147,1.4408437210914629,0.2519243448765101,6.648743813810527e-08,0.0153492973452176,0.0077297917247363,0.0654478222834859,0.0626635789991652,0.0868167739541075,0.013101963435097,0.0,0.0008151171347005,0.0,0.1.1,1250.0,0.4577956683758221,True,1200.0,50.0,8000.0,10.0,485.24412296906286,0.01120460905378,-0.0006459925928971,1.21917796894369,-0.0002942395616696,1.0484918778039545,,,,,,,,CCCCC1(CC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CCCC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CCCC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CCCC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CCCC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CCCC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CCCC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CCCC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CCCC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CCCC)COC(=O)C2CCC(CC2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
61dafa0f-8007-4236-8da3-ba7bce3d54e0,PE286,CH3,,*C(=O)C(CC1)CCC1C(=O)OC(CC1)CCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OC(CC1)CCC1O*,PE286,1,wb97m-d3bj,RESP,,,,,,,252.3100000000001,246.44000000000003,-2226766.871897486,-9.644653732961563,1.6717929253562729,3.8938688560208528,-3.314495385565519,-1.7943742913861676,0.9780367627888096,25.00090946558116,29.658083622095923,22.424564851966696,22.92007992268085,0.2860419470089078,-0.2593866803661606,-0.3996519808905503,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,26,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974,6590.129999999974,6590.129999999974,1.0,1.0769232032,20.873795235,0.1067247214075185,3.428036911792926e-13,3443.4198467215124,3408.187135511772,2.3162914141456728e-10,2.2925920261435238e-10,4317343029.675497,4361965617.97786,0.0001710951486054,5.703171620183055e-05,20.70925503158569,1.3166921811645929,2.4216799027558067,0.0504344357927366,1.4508575814294158,0.2299134817996552,6.199971967184018e-08,0.0097192025608615,0.0016333469136639,0.0556024582214471,0.0617997621748727,0.0906457069246294,0.0094724722530736,0.0,0.0010405327511068,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OC2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)OC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
27d380ee-3d93-46b4-9cef-c52dc84518cb,PE287,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(CC1)CCC1CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(CC1)CCC1CO*,PE287,1,wb97m-d3bj,RESP,,,,,,,280.3639999999995,280.68000000000006,-2433294.2771362844,-9.69575053020159,1.7543824622059678,2.238392337319366,-0.3679785478795748,-2.103819160645443,0.6700275989626094,28.692549348972715,32.85308712337445,27.10201933853889,26.1225415850048,0.4514330619202054,-1.3189499224855623,-1.6492178261705694,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,6478.441999999971/6478.441999999971/6478.441999999971/6478.441999999971/6478.441999999971/6478.441999999971/6478.441999999971/6478.441999999971/6478.441999999971/6478.441999999971,6478.441999999972,6478.44199999997,0.9999999999999996,1.05565619445,21.66473253499997,0.1119105388229106,4.18709668438414e-13,3385.5720860296624,3282.3807325512767,2.5326046608171987e-10,2.4553287735240443e-10,3949922539.945179,4074020744.343422,0.000303029494906,0.0001010098316353,32.86185652732849,1.3681429366984288,2.492005073612199,0.0510432470412068,1.4573476376327543,0.2222693796543083,6.219064652366597e-08,0.0134979249766528,0.0099112559115611,0.0544090321266986,0.0531101158256734,0.0843850633114424,0.0066399809967809,0.0,0.0003160065054988,0.0,0.1.1,1400.0,0.4287625891361648,True,1450.0,50.0,8000.0,10.0,460.94672295387295,0.0291937938434415,-0.0006277345747704,1.286278578796856,-0.0002332990731104,1.104464826890026,,,,,,,,O=C1OCC2CCC(CC2)COC(=O)C2CCC(CC2)C(=O)OCC2CCC(CC2)COC(=O)C2CCC(CC2)C(=O)OCC2CCC(CC2)COC(=O)C2CCC(CC2)C(=O)OCC2CCC(CC2)COC(=O)C2CCC(CC2)C(=O)OCC2CCC(CC2)COC(=O)C2CCC(CC2)C(=O)OCC2CCC(CC2)COC(=O)C2CCC(CC2)C(=O)OCC2CCC(CC2)COC(=O)C2CCC(CC2)C(=O)OCC2CCC(CC2)COC(=O)C2CCC(CC2)C(=O)OCC2CCC(CC2)COC(=O)C2CCC(CC2)C(=O)OCC2CCC(CC2)COC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
32862df2-59ef-46b1-b6d4-df83cccbdbde,PE288,CH3,,*C(=O)C(CC1)CCC1C(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,PE288,1,wb97m-d3bj,RESP,,,,,,,376.5369999999994,385.1600000000001,-3153076.9208666794,-9.7155810630856,1.6133945890014851,2.140378100642037,1.3775739374634848,-1.3847272715498602,0.8752364503123979,40.58617829198064,49.69901024472323,35.99315367793764,36.06637095328103,0.1746399522018253,-0.8162636214280674,1.759913032208734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,16,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6054.661999999964/6054.661999999964/6054.661999999964/6054.661999999964/6054.661999999964/6054.661999999964/6054.661999999964/6054.661999999964/6054.661999999964/6054.661999999964,6054.661999999965,6054.661999999963,0.9999999999999996,0.98847833447,20.51690874,0.1103717641986805,2.5287610779194625e-13,3553.2288577482345,3506.2364754410787,2.8213632253380793e-10,2.7839921266117025e-10,3551286258.185577,3598813821.9101515,0.0002091607663943,6.972025546477392e-05,25.84522569179535,1.3041569463759206,2.4068206755402213,0.044609475741152,1.4500564572334074,0.2322954968509431,6.613790826745379e-08,0.0078199119980236,0.0019535904444888,0.0580434540464755,0.067160451045915,0.0909940499768219,0.0056960267001175,0.0,0.0006280126391004,0.0,0.1.1,1450.0,0.458497171778446,True,1400.0,50.0,8000.0,10.0,540.5184922535309,0.0270701111745093,-0.0005730205448331,1.231382792824859,-0.0001928490555371,1.0258930726328106,,,,,,,,CC1(C)C2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)C2CCC(CC2)C(=O)OC2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
6b73b814-9f5b-4fdb-97e0-a4c484516ff5,PE289,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE289,1,wb97m-d3bj,RESP,,,,,,,332.4399999999995,327.36000000000007,-2840046.441486324,-9.734154020380643,1.7219995364140186,2.9387817726975074,-2.040019333401637,1.41155228007185,-1.575525178316934,34.348210960197925,38.83684756521709,34.864900302330085,29.34288501304662,0.2540092190500047,1.107985537394791,-2.855827716486428,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,6346.429999999976/6346.429999999976/6346.429999999976/6346.429999999976/6346.429999999976/6346.429999999976/6346.429999999976/6346.429999999976/6346.429999999976/6346.429999999976,6346.429999999977,6346.429999999975,0.9999999999999996,1.07802801725,20.565587975000003,0.107553224198923,4.3884839700169533e-13,3441.438994955561,3292.5801878323564,2.6015159322885307e-10,2.4889574436769167e-10,3844305429.459417,4017961716.343815,0.0003726259376409,0.0001242086458803,24.06010990715027,1.5412825862556885,2.713571964182524,0.0782334266551323,1.4738688469218812,0.2034830211590078,5.4847653676420224e-08,0.0086146008538507,0.0089785861022004,0.0495885815080966,0.0624650506892492,0.0710903460260419,0.0023265337564525,0.0,0.0004193222231161,0.0,0.1.1,1500.0,0.425898095330854,True,1500.0,50.0,8000.0,10.0,475.7336713930253,0.0408126253108046,-0.000589955695237,1.303265394335665,-0.0002129010097245,1.1238877844808337,,,,,,,,O=C1OCC2CC3C4CC(COC(=O)C5CCC(CC5)C(=O)OCC5CC6C7CC(COC(=O)C8CCC(CC8)C(=O)OCC8CC9C%10CC(COC(=O)C%11CCC(CC%11)C(=O)OCC%11CC%12C%13CC(COC(=O)C%14CCC(CC%14)C(=O)OCC%14CC%15C%16CC(COC(=O)C%17CCC(CC%17)C(=O)OCC%17CC%18C%19CC(COC(=O)C%20CCC(CC%20)C(=O)OCC%20CC%21C%22CC(COC(=O)C%23CCC(CC%23)C(=O)OCC%23CC%24C%25CC(COC(=O)C%26CCC(CC%26)C(=O)OCC%26CC%27C%28CC(COC(=O)C%29CCC(CC%29)C(=O)OCC%29CC%30C%31CC(COC(=O)C%32CCC1CC%32)C(C%31)C%30C%29)C(C%28)C%27C%26)C(C%25)C%24C%23)C(C%22)C%21C%20)C(C%19)C%18C%17)C(C%16)C%15C%14)C(C%13)C%12C%11)C(C%10)C9C8)C(C7)C6C5)C(C4)C3C2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
35e95db7-f9b3-4458-a944-08fb24546e72,PE307,CH3,,*C(=O)CCC(=O)OC(C)CCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OC(C)CCC(C)O*,PE307,1,wb97m-d3bj,RESP,,,,,,,200.2340000000001,201.24800000000005,-1819963.7736699365,-9.721964007617208,0.9260640534451208,2.281672306249897,2.271348294231508,0.17174023276864,0.1323281219088207,19.6628503377365,21.97418159301108,20.13850302397188,16.875866396226538,-0.7316710072555599,-0.0353900964311227,-0.1369453051405937,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965,6637.791999999965,6637.791999999966,1.0000000000000002,1.0794625729999998,20.620735345000007,0.1049759865461705,6.91051894375809e-13,3313.986237016595,3170.2477203023464,2.8531827474959275e-10,2.7294485772202357e-10,3504975484.0474296,3663895350.906636,0.0003841368576083,0.0001280456192027,18.9969695854187,1.654981336763559,2.7499659810088706,0.0710102975316678,1.4474061780458558,0.2284466247814431,6.38596385840218e-08,0.0224739176150946,-0.0200309605948234,0.0650410028693001,0.0715575815740775,0.0847664253699203,0.0045377540379306,0.0,0.0001009039099431,0.0,,,,,,,,,,,,,,,,,,,,,,CC1CCC(C)OC(=O)CCC(=O)OC(C)CCC(C)OC(=O)CCC(=O)OC(C)CCC(C)OC(=O)CCC(=O)OC(C)CCC(C)OC(=O)CCC(=O)OC(C)CCC(C)OC(=O)CCC(=O)OC(C)CCC(C)OC(=O)CCC(=O)OC(C)CCC(C)OC(=O)CCC(=O)OC(C)CCC(C)OC(=O)CCC(=O)OC(C)CCC(C)OC(=O)CCC(=O)OC(C)CCC(C)OC(=O)CCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
9a0e28f3-4a07-461f-98ec-de539bbcb8a6,PE308,CH3,,*C(=O)CCC(=O)OCCC(C)CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OCCC(C)CCO*,PE308,1,wb97m-d3bj,RESP,,,,,,,200.2340000000001,201.15200000000004,-1819949.5736461189,-9.4935272988219,1.1035411089657507,3.829987620385438,3.573032536614112,0.2158380406097808,-1.362225240123074,19.536360268958223,22.033366537308343,17.133666554163202,19.442047715403124,-0.575932486505865,0.7258090694476773,-0.5532784380366964,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965,6637.791999999965,6637.791999999966,1.0000000000000002,1.0989129337,21.123596495000008,0.1075359507973867,9.173136829252592e-13,3362.3951274172937,3275.6484222236754,2.688048277763443e-10,2.6186975511614044e-10,3720468649.018825,3819003247.553644,0.0002922760504445,9.742535014817526e-05,33.62984302902222,1.639972779947664,2.7521726635523587,0.0629877527220664,1.453340938529117,0.2555628313378329,6.916488488544659e-08,0.0137001093152704,-0.0091040659715257,0.0694712619730029,0.0727117971802194,0.0912465659116639,0.0160631754259397,0.0,0.001473987503262,0.0,0.1.1,1150.0,0.4022814906274907,True,1200.0,50.0,8000.0,10.0,332.4796651195461,0.020462813474426,-0.0007574712563238,1.319220774472834,-0.0002582887761664,1.1532527506365682,,,,,,,,CC1CCOC(=O)CCC(=O)OCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCOC(=O)CCC(=O)OCC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
7652c666-fa0e-4c6e-8597-e4d4c1c1915a,PE314,CH3,,*C(=O)CCCC(=O)OCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OCCCO*,PE314,1,wb97m-d3bj,RESP,,,,,,,172.1800000000001,168.95200000000003,-1613377.9825038435,-9.82011756857674,1.7409654254389118,1.2691386680866903,0.0751833423746185,-0.5517071315660627,-1.14047343890219,16.048432779542757,18.220012974106435,14.456091925887511,15.469193438634328,0.0811034617275911,0.0401570117736017,-0.2106726074965577,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,41,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966/7089.449999999966,7089.449999999966,7089.449999999966,1.0,1.1555012976,20.206043210000008,0.0988812051833058,1.6239734550641005e-12,3379.1336473832093,3297.825948631029,3.078299190635561e-10,3.0042386896819647e-10,3248834274.7991567,3329028641.607001,0.0003097671294083,0.0001032557098027,23.37218999671936,2.374433826991768,3.493510168248977,0.0423774323762406,1.4557047575855515,0.2615585621457235,6.698740203923183e-08,0.0077703998431328,0.0055550675419147,0.0741171270379168,0.0780725224716709,0.0800299057759661,0.0126220854563967,0.0,0.0033914540187252,0.0,0.1.1,1250.0,0.4219066427786924,True,1300.0,50.0,8000.0,10.0,372.5631230374664,0.0199214086489903,-0.0007968962796329,1.4049878264448608,-0.0003282053462843,1.2303708685771588,,,,,,,,O=C1CCCC(=O)OCCCOC(=O)CCCC(=O)OCCCOC(=O)CCCC(=O)OCCCOC(=O)CCCC(=O)OCCCOC(=O)CCCC(=O)OCCCOC(=O)CCCC(=O)OCCCOC(=O)CCCC(=O)OCCCOC(=O)CCCC(=O)OCCCOC(=O)CCCC(=O)OCCCOC(=O)CCCC(=O)OCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
fe6cecd1-588b-45a8-b474-88c483a67458,PE315,CH3,,*C(=O)CCCC(=O)OCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OCCCCO*,PE315,1,wb97m-d3bj,RESP,,,,,,,186.2070000000001,184.51200000000009,-1716670.6492300632,-9.832322505617102,1.3718278935412362,1.706088863999587,1.274132088054887,-1.0134376092425723,-0.5101674688031318,17.55128882234903,19.90661647092676,16.84630810759367,15.900941888526662,-0.371589191776112,0.5679851536798,0.0950270690739854,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964/6919.728999999964,6919.728999999965,6919.728999999963,0.9999999999999998,1.1241135784999998,22.33217801000001,0.1108862327879496,1.7826157433669022e-12,3641.0901288818536,3323.6737935570177,3.4828580544494435e-10,3.17931026307031e-10,2872486282.4361343,3146795255.921931,0.0006426870483632,0.000214229016121,32.673026991844175,2.4889517842834765,3.58327233995168,0.046636309115338,1.4471767534300026,0.2588540433789619,6.324312627146916e-08,0.0180582171606719,-0.0073416003800597,0.0798787384244931,0.05846527712912,0.0944154764869891,0.0133745390003559,0.0,0.0020033955573913,0.0,0.1.1,1200.0,0.3954428847566711,True,1250.0,50.0,8000.0,10.0,370.94207018287614,0.01693065126658,-0.0007868850730923,1.3595397136996146,-0.0003473004144932,1.1964792704182328,,,,,,,,O=C1CCCC(=O)OCCCCOC(=O)CCCC(=O)OCCCCOC(=O)CCCC(=O)OCCCCOC(=O)CCCC(=O)OCCCCOC(=O)CCCC(=O)OCCCCOC(=O)CCCC(=O)OCCCCOC(=O)CCCC(=O)OCCCCOC(=O)CCCC(=O)OCCCCOC(=O)CCCC(=O)OCCCCOC(=O)CCCC(=O)OCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
640dd87b-b0d0-43fe-a62e-d676883e2207,PE318,CH3,,*C(=O)CCCC(=O)OCCC(C)CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OCCC(C)CCO*,PE318,1,wb97m-d3bj,RESP,,,,,,,214.2610000000001,217.2160000000001,-1923199.026390968,-9.911375050338131,1.6720404114417038,0.3825376543680527,-0.2976410236824532,0.23928352556523,0.0220968871958702,21.234916747616843,23.260653278412573,21.478591025483112,18.96550593895484,-0.0111368411453004,-1.0899474387574242,-0.3696258625889641,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,30,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6457.899999999962/6457.899999999962/6457.899999999962/6457.899999999962/6457.899999999962/6457.899999999962/6457.899999999962/6457.899999999962/6457.899999999962/6457.899999999962,6457.899999999963,6457.8999999999605,0.9999999999999996,1.07938357535,19.984634964999987,0.1034287867962718,1.8926726662399103e-12,3999.250686302874,3596.9910339498447,3.6112941499751205e-10,3.2470009261948027e-10,2770207539.247901,3080268176.843851,0.0007216638702458,0.0002405546234152,16.764150475025176,2.13672450127294,3.2454704324644124,0.0682399470314207,1.4521521721883943,0.2447978099809932,5.67091444025473e-08,0.0039413412065105,0.0147920943208577,0.0623713456844305,0.0634072241969027,0.0888246211644925,0.0094116773546758,0.0,0.0020495060531231,0.0,0.1.1,1250.0,0.3861003989032338,True,1350.0,50.0,8000.0,10.0,355.5649639509918,0.0114585980141758,-0.0007169059714195,1.2974656510662836,-0.0003071258515548,1.151762197518767,,,,,,,,CC1CCOC(=O)CCCC(=O)OCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCOC(=O)CCCC(=O)OCC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
ccbf04ce-1660-4689-8106-bd4f7a0dba34,PE321,CH3,,*C(=O)CCCC(=O)OCCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OCCCCCCCCCO*,PE321,1,wb97m-d3bj,RESP,,,,,,,256.34200000000016,270.0400000000001,-2233011.6110845464,-9.84609905390626,1.702896201369979,2.070367082691979,-1.5877909976135638,-0.4833002259437804,1.2376431216608892,26.614538126766405,29.403470263511927,26.11028060146097,24.32986351532632,1.2849825478498975,-0.0298849336206937,-0.3390012706155588,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575,6182.277999999957,6182.2779999999575,1.0000000000000002,1.02368613085,21.686168270000007,0.1152109360583296,1.5535806671721365e-12,3716.544038223727,3537.875031985519,3.036427301937004e-10,2.8904615985204847e-10,3294433035.4077654,3460853770.1212,0.0004301136358351,0.000143371211945,28.419369035720827,1.7645041242870845,2.863454759793842,0.0607171002604078,1.4487755642288964,0.2733656651428659,7.185183492105437e-08,0.0093795505500157,0.0048529408268893,0.0643019405738596,0.0782886806812643,0.0999806420136032,0.0164961896548741,0.0,6.572084235954079e-05,0.0,0.1.1,1150.0,0.3765346200621293,True,1250.0,50.0,8000.0,10.0,345.11612657787015,0.0080736216486441,-0.0007123821782184,1.2313854748307915,-0.0003097123949147,1.0924176389270908,,,,,,,,O=C1CCCC(=O)OCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
7b3e8b8d-0814-497f-acfb-a3f6e30f6bb3,PE326,CH3,,*C(=O)CCCCC(=O)OCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OCCCCO*,PE326,1,wb97m-d3bj,RESP,,,,,,,200.2340000000001,203.0240000000001,-1819920.328516068,-9.84466957117611,1.8049803764471533,2.1497912971546733,-0.8694577809562991,1.834448938663161,-0.7074198752467473,19.710587672910563,23.999800456993896,18.235056721049187,16.896905840688607,0.2320034527303273,-0.6910868099793619,1.328907263672673,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964,6637.791999999963,6637.791999999964,1.0000000000000002,1.0991286166,21.886444645,0.1114194562006307,1.962198401884322e-12,3515.095340934402,3331.953954346141,2.4903636260611133e-10,2.360723730346922e-10,4016312213.2716193,4237165104.598224,0.0004085768332918,0.0001361922777639,22.53816211414337,2.131327208305607,3.2574720282925984,0.0474195839895664,1.4581305908549451,0.2502604681151439,6.477488168462515e-08,0.0184424893664609,-0.0060077754968238,0.0761320661524912,0.0777316190134224,0.0737746556410976,0.009915554080873,0.0,0.0002718593576223,0.0,0.1.1,1150.0,0.4439384869849279,True,1150.0,50.0,8000.0,10.0,404.9932034255434,0.0127451140188134,-0.000770780846601,1.340908415591432,-0.0003722681522397,1.1795134828963163,,,,,,,,O=C1CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
d6dee9c7-5499-4111-9883-fe0633d0999c,PE329,CH3,,*C(=O)CCCCC(=O)OCCC(C)CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OCCC(C)CCO*,PE329,1,wb97m-d3bj,RESP,,,,,,,228.28800000000007,234.66400000000004,-2026499.373922108,-9.729842492803613,1.2509538606123969,3.258850969195488,3.103574834937322,0.9936200563715284,-0.0255356015473725,23.03323028176276,26.47181273239424,22.91592957563976,19.71194853725428,2.121152340485855,0.9203059275087562,0.3610184650296478,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958/6422.133999999958,6422.133999999959,6422.133999999956,0.9999999999999996,1.0594915522,20.764724545,0.1078247739957171,1.697235664092063e-12,3726.686132743759,3632.731761273247,2.79984860926107e-10,2.7289617090982274e-10,3575283808.194464,3666734058.882515,0.0003015757069498,0.0001005252356499,22.29369233226776,2.231380819942089,3.339029618661436,0.0771884275022496,1.451774362192468,0.2714919026235164,6.876011042948271e-08,0.0149965850479756,-0.0075477509144924,0.07717305603696,0.0708478826118071,0.1003696993039458,0.014285233689239,0.0,0.0013671968480811,0.0,0.1.1,1200.0,0.4339430559735588,True,1200.0,50.0,8000.0,10.0,328.1507479126301,0.0237554927111734,-0.0007183497547699,1.2822927673209823,-0.0002416715207747,1.1258704483217687,,,,,,,,CC1CCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCC(=O)OCC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
d9e0f382-6e4e-471c-b829-82293f9be0c4,PE330,CH3,,*C(=O)CCCCC(=O)OCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCC(=O)OCCCCCCCO*,PE330,1,wb97m-d3bj,RESP,,,,,,,242.31500000000017,253.41600000000005,-2129733.418185504,-9.834334276502611,1.8145820789654383,1.691284213618361,-0.8897688507654223,1.4108802166849534,0.2795902316056056,25.445897545107773,31.98050088957571,22.46503483907066,21.892156906676945,0.2983212346771188,0.8466483690548112,-1.0953506422828068,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959,6087.944999999958,6087.94499999996,1.0000000000000002,1.0417055544000002,21.203593290000008,0.1136912478417648,1.834986843863045e-12,3720.1501703131753,3547.2445310249486,3.2934825283349914e-10,3.140391646738769e-10,3037059991.7975893,3185033083.8560243,0.0004440003460163,0.0001480001153387,31.54932850551605,1.883261164610695,3.0265907721249534,0.058839019110747,1.464011477931187,0.2687498738498781,6.934941755978987e-08,0.0122583231252408,-0.0064050076111941,0.0728353304526644,0.0702638252831683,0.1039995538104966,0.0139676173964877,0.0,0.0018302313930142,0.0,0.1.1,1150.0,0.3854042446155787,True,1250.0,50.0,8000.0,10.0,383.95274509936667,0.010554789005945,-0.0007363342011631,1.261176072301631,-0.0003434453252922,1.1103253098919996,,,,,,,,O=C1CCCCC(=O)OCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
0640fb1f-5e91-4742-b5f7-b2297aa5b680,PE333,CH3,,*C(=O)c(ccc1)cc1C(=O)OCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCCO*,PE333,1,wb97m-d3bj,RESP,,,,,,,192.17000000000004,174.17600000000004,-1807274.088439636,-10.076780343951633,-0.1477146991625822,1.5266143474012488,-0.713947081312303,-0.6903959913879921,-1.1593896264208925,19.685827156592048,24.96954366982078,20.58874929330728,13.49918850664808,0.420994350270416,3.841407708361576,1.2812910076500188,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,45,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016/8677.720000000016,8677.720000000016,8677.720000000018,1.0000000000000002,1.2627501198,19.012038075,0.0824110211845548,1.549200103405206e-13,2563.51961816025,2510.138624487985,2.1962286283457646e-10,2.150411783370192e-10,4554738522.168932,4651340061.565977,0.0002214597899675,7.38199299891713e-05,13.419642412185668,1.4853513756758507,2.938411409181425,0.0363290875705874,1.566224771067542,0.2108444995162727,6.51340693045234e-08,0.0122370630961395,0.0133255821820656,0.0617051293908594,0.0516916082321356,0.047090449569069,0.0217543939636096,0.0001404084495257,0.0028998646328679,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCOC(=O)c2cccc(c2)C(=O)OCCOC(=O)c2cccc(c2)C(=O)OCCOC(=O)c2cccc(c2)C(=O)OCCOC(=O)c2cccc(c2)C(=O)OCCOC(=O)c2cccc(c2)C(=O)OCCOC(=O)c2cccc(c2)C(=O)OCCOC(=O)c2cccc(c2)C(=O)OCCOC(=O)c2cccc(c2)C(=O)OCCOC(=O)c2cccc(c2)C(=O)OCCOC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
f1717dbd-7fa0-461c-b549-73b1f0f001a3,PE335,CH3,,*C(=O)c(ccc1)cc1C(=O)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCC(C)O*,PE335,1,wb97m-d3bj,RESP,,,,,,,206.1970000000001,190.12800000000004,-1910564.3370949952,-10.085241255085329,-0.1483598007996405,2.2670737552798315,1.6478280083501773,0.0691477458649039,-1.5554757651654645,21.65884010945528,29.92302939932724,16.43708200108734,18.616408927951248,0.7901966679552281,-0.5200577836899394,3.598887044365445,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008,8277.950000000008,8277.950000000006,0.9999999999999998,1.20492987165,22.20731233499999,0.0990244232074171,1.419303908776869e-13,2684.9636875865062,2635.7538166343547,2.3721453198708337e-10,2.3286130054498977e-10,4215928197.790905,4294641923.221268,0.0002162551227343,7.208504091145941e-05,32.55153314971924,1.3533917331002625,2.760406433535884,0.0277990520309896,1.551455671437512,0.204179873377832,6.311211616764639e-08,0.0162669527831555,0.0076293975041475,0.0522122310111927,0.052144763413021,0.0530461917635873,0.0226357286012227,0.0001408455888543,0.0001037627126506,0.0,0.1.1,1400.0,0.4476067128818378,True,1400.0,50.0,8000.0,10.0,481.5334745975323,0.0264120879195766,-0.0008485485339411,1.5508236101661477,-0.0002594289723038,1.26714282069757,,,,,,,,CC1COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
47b3a14a-7646-48a7-bc7e-772a7a7b66c8,PE336,CH3,,*C(=O)c(ccc1)cc1C(=O)OCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCCCO*,PE336,1,wb97m-d3bj,RESP,,,,,,,206.1970000000001,189.82400000000004,-1910552.7915918017,-10.03672820260429,-0.0959762280559966,2.9739547201056444,-1.925474863208089,-1.7906463487442548,-1.389438333328004,21.513534559587992,26.709939720418493,21.60129409712831,16.22936986121717,1.500543156711328,1.01284894216948,4.822773169233636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008,8277.950000000008,8277.950000000006,0.9999999999999998,1.225608196,19.96464422,0.0890241623391296,1.966391350046726e-13,2746.3301958289644,2678.585804332503,2.428050119044211e-10,2.3682168807499086e-10,4118814201.066372,4223015475.863738,0.0002587212839625,8.624042798750872e-05,18.75207379436493,1.4869497432734655,2.9154351706697983,0.0497962306455927,1.5583598517018888,0.2042706254082728,6.068781619677552e-08,0.012048195215543,0.0045836240809013,0.049969709331382,0.0708649802718052,0.0444935385504518,0.0207619864008963,0.0001134284170406,0.0014351631402524,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCCOC(=O)c2cccc(c2)C(=O)OCCCOC(=O)c2cccc(c2)C(=O)OCCCOC(=O)c2cccc(c2)C(=O)OCCCOC(=O)c2cccc(c2)C(=O)OCCCOC(=O)c2cccc(c2)C(=O)OCCCOC(=O)c2cccc(c2)C(=O)OCCCOC(=O)c2cccc(c2)C(=O)OCCCOC(=O)c2cccc(c2)C(=O)OCCCOC(=O)c2cccc(c2)C(=O)OCCCOC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
1e6e3aa1-128c-47f2-a297-bd1db314d925,PE337,CH3,,*C(=O)c(ccc1)cc1C(=O)OCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCCCCO*,PE337,1,wb97m-d3bj,RESP,,,,,,,220.22400000000007,207.25600000000009,-2013821.924232609,-9.916666226686898,0.0019957579738503,2.7629205031279547,2.340142597418758,0.6777342528412712,-1.3031264761628862,23.18344010229121,28.28765828965179,22.81902671171732,18.44363530550455,-2.568092139945936,-1.2687957546198616,-4.066372479581305,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001,7737.910000000001,7737.910000000001,1.0,1.1896054511499998,20.823702475,0.0966904865363862,4.70656730298971e-13,3194.633651109152,2907.0166241547213,3.0343014158403966e-10,2.760670841620405e-10,3296716793.5149,3622765931.7733393,0.0005872537970673,0.0001957512656891,25.755241508483888,1.4586754460802525,2.8440275070432834,0.0442472944565857,1.544458500887295,0.2271469470781457,5.976995054677978e-08,0.0132924858945677,0.0119837756081247,0.05574885699879,0.0704683874587019,0.0496672208019057,0.0253130493235669,0.0002641016589781,0.0004090693335105,0.0,0.1.1,1350.0,0.3865932945991399,True,1400.0,50.0,8000.0,10.0,493.23760079896425,0.0269349409491361,-0.0008181855343361,1.5123054226016095,-0.0002648826754217,1.239395647955482,,,,,,,,O=C1OCCCCOC(=O)c2cccc(c2)C(=O)OCCCCOC(=O)c2cccc(c2)C(=O)OCCCCOC(=O)c2cccc(c2)C(=O)OCCCCOC(=O)c2cccc(c2)C(=O)OCCCCOC(=O)c2cccc(c2)C(=O)OCCCCOC(=O)c2cccc(c2)C(=O)OCCCCOC(=O)c2cccc(c2)C(=O)OCCCCOC(=O)c2cccc(c2)C(=O)OCCCCOC(=O)c2cccc(c2)C(=O)OCCCCOC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
18a42428-a280-43f2-ae65-ba5c16582a5d,PE338,CH3,,*C(=O)c(ccc1)cc1C(=O)OCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCCCCCO*,PE338,1,wb97m-d3bj,RESP,,,,,,,234.2510000000001,224.0720000000001,-2117094.5986793484,-9.907789549066775,0.01469838478108,3.442355344828934,-2.899127012749177,-0.4204812490636243,1.8077799653736228,24.982148476347685,27.41889270804304,21.49034606853433,26.037206652465688,4.224235304804727,-3.334937067519593,1.593353969208485,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994,7526.101999999994,7526.101999999994,1.0,1.15147196075,19.231565614999987,0.090797226143366,8.098731182766517e-13,3234.8786629171377,3102.4329062147817,2.7372853413181603e-10,2.6252108197128275e-10,3654015932.7295337,3809606056.197687,0.0003722545887554,0.0001240848629184,22.79988332080841,1.754458053845026,3.10084367821569,0.056542684463085,1.5317916386932864,0.2274411898011786,6.106013444572916e-08,0.0086691738839263,0.0052277410517137,0.0630965944510806,0.0710850751570388,0.0650218007945042,0.0142000080398236,-1.3315519006451643e-05,0.0001541119420976,0.0,0.1.1,1350.0,0.4767763479174784,True,1300.0,50.0,8000.0,10.0,457.2710335743647,0.019178348329229,-0.000756862545635,1.4367269216133305,-0.000303145336034,1.2292551842286117,,,,,,,,O=C1OCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCOC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
c9474cfc-0957-4437-bcd5-bd5af763ce50,PE339,CH3,,*C(=O)c(ccc1)cc1C(=O)OCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCCCCCCO*,PE339,1,wb97m-d3bj,RESP,,,,,,,248.2780000000001,239.92800000000005,-2220385.8403682965,-9.655282507032776,0.2559952102638927,4.12793707484391,-3.979451560317,-0.9919098295645264,-0.4689825828053332,26.464986361499783,28.40370966192644,31.03211233016449,19.95913709240841,2.2487206523834,3.1832577432944547,-2.175891034167856,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905/7230.1319999999905,7230.1319999999905,7230.13199999999,1.0,1.13949411055,20.464034485,0.0989699892829833,6.310412621582576e-13,3120.5727296070663,3056.5803832362185,2.3824659471077776e-10,2.3336094359586833e-10,4197774014.9297566,4285665585.138533,0.0002405287428997,8.017624763325911e-05,21.191343287467955,1.4285016300956797,2.753744743648607,0.0507580553654623,1.5248747861883374,0.20166430329228,5.6713002004043934e-08,0.0157053704310643,0.0057688922098599,0.0619197564659538,0.0615051762473939,0.043196107346133,0.013965198693283,0.0001208676586438,-0.0005170657600519,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCOC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
bf76b1f7-0b55-46e2-9f71-126b17b2a8f5,PE341,CH3,,*C(=O)c(ccc1)cc1C(=O)OCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCCCCCCCO*,PE341,1,wb97m-d3bj,RESP,,,,,,,262.30499999999995,257.31200000000007,-2323637.976773152,-9.896542308326064,0.0222744872794603,2.128491890467715,2.12052470193011,-0.1508524848921129,0.105338711274249,28.60246588998996,29.060444644470586,29.2804009034524,27.466552122046902,0.5666644403156191,4.775639719320004,-2.898561921573749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987,7112.304999999988,7112.304999999986,0.9999999999999998,1.11390593895,23.192177949999984,0.1132753235138825,9.319132502522994e-13,3388.801818383676,3214.771526100938,2.904395521743516e-10,2.75514927188185e-10,3443524212.292667,3629896523.6316457,0.0004328777941044,0.0001442925980348,29.620745509147643,1.2862519927228189,2.6114946909277776,0.0239872965972042,1.524874649997487,0.219507677652409,5.8150710324948384e-08,0.0155766790556204,0.006556694189686,0.057836056665585,0.0624809062989798,0.0656842616297836,0.0103752823003069,1.4709528929725825e-05,0.0009830879835173,0.0,0.1.1,1350.0,0.4561013736635243,True,1300.0,50.0,8000.0,10.0,414.5535573896624,0.0259577361450893,-0.000767700591369,1.3887275417430405,-0.0002384102562656,1.169308350433962,,,,,,,,O=C1OCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCOC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
ce2aa0ce-29ef-4e9d-8afa-97b9bb2c3073,PE343,CH3,,*C(=O)c(ccc1)cc1C(=O)OCCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCCCCCCCCCO*,PE343,1,wb97m-d3bj,RESP,,,,,,,290.3589999999995,291.4720000000001,-2530181.0237282594,-9.93242009384042,0.0832700248292721,3.486193966803532,1.662467161641567,-1.09505060041986,2.861925137588487,32.287650334149525,34.514700345623865,30.51871864220097,31.829532014623755,-4.588927876287681,1.3289890067466308,0.7525595249348258,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983,6708.326999999983,6708.326999999983,1.0,1.081496422,19.82096848999999,0.100266611103888,8.00951999991913e-13,3352.1240402120243,3235.344690618631,3.247781114860546e-10,3.1346407331790876e-10,3080268598.846079,3191585878.7067204,0.0003692192700336,0.0001230730900112,17.6700224237442,1.3348868538184462,2.641303879991625,0.0507863431072844,1.5186892460846555,0.2563707560912246,7.071691664669111e-08,0.013208117588498,0.0028437939608798,0.0604006622638242,0.0766683442454245,0.0795535541598643,0.0233288877541903,8.018412700622967e-05,0.0002872119915371,0.0,0.1.1,1250.0,0.4611568614707321,True,1200.0,50.0,8000.0,10.0,444.4759832554103,0.0191462062610886,-0.0007635951546555,1.345475366345893,-0.0003248312467249,1.150455346951485,,,,,,,,O=C1OCCCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCCCOC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
58b3daa4-71b9-423e-93c8-6e5cbe4941d1,PE344,CH3,,*C(=O)c1ccc(cc1)C(=O)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1ccc(cc1)C(=O)OCC(C)O*,PE344,1,wb97m-d3bj,RESP,,,,,,,206.1970000000001,190.11200000000005,-1910562.0892684893,-10.058173532126542,-0.4769330717712666,1.6973870183530353,-0.577355713327331,-1.2667300461039317,0.9711735481669728,21.871369807030845,30.53686506991617,15.236384472989917,19.84085987818644,2.953794670638757,-0.0319828422117089,-2.4964174627487874,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008,8277.950000000008,8277.950000000006,0.9999999999999998,1.19859142825,23.308180755,0.1039332955046717,3.623664832791125e-13,2722.158939412219,2657.8062241235,2.711094091517305e-10,2.647030352120729e-10,3688628457.157071,3777952051.862162,0.00026376708365,8.792236121666854e-05,39.35044334030152,1.3893131763441884,2.8056498206360008,0.0453911147751116,1.5544570255532355,0.2300298357525762,7.05016892432167e-08,0.0117417531967267,0.0032142812240287,0.0592814046645509,0.0595012619795082,0.0706099328385337,0.0241749174629717,0.0002187032870725,0.0012875810991834,0.0,0.1.1,1450.0,0.4440509203205132,True,1450.0,50.0,8000.0,10.0,551.3756952309666,0.0257674623258946,-0.0008935250059913,1.6010310633303824,-0.0002813265683806,1.2634797241734814,,,,,,,,CC1COC(=O)c2ccc(cc2)C(=O)OC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(=O)c2ccc(cc2)C(=O)OC(C)COC(=O)c2ccc(cc2)C(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
a1996ffe-2560-4758-b05b-292c1328e4a4,PE345,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(C)(C)C(C(C)C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(C)(C)C(C(C)C)O*,PE345,1,wb97m-d3bj,RESP,,,,,,,282.3799999999995,289.88000000000005,-2436454.5364341387,-9.844633588475794,1.487009005148253,2.6599103392470576,1.1799322213574828,2.360677753644367,-0.3317883501336048,29.28102093762897,33.53846139449763,28.289219453373345,26.015381965015937,-0.4566771102669577,0.0747883881868198,0.9930090796067664,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965/6242.429999999965,6242.429999999965,6242.429999999965,1.0,1.008604145955,19.42682886499999,0.1026100042904626,3.66011234554284e-13,3513.3957642281475,3468.808139028798,3.0129617709557725e-10,2.974729269077719e-10,3319061177.9121785,3361727459.7975683,0.0002122542333917,7.075141113058437e-05,21.332299404144287,1.3505241175774485,2.425630676747444,0.0816109448859924,1.440523015841814,0.2080329714024248,5.8706251378925927e-08,0.0099209569515786,0.0037893352690461,0.0569749245385322,0.0582763015261226,0.0715427075264062,0.0081629684943492,0.0,-0.0006342229036102,0.0,0.1.1,1250.0,0.4181410780086536,True,1300.0,50.0,8000.0,10.0,526.3398986992034,0.0179326707191724,-0.0006617494195237,1.2629351344691615,-0.0002948124403732,1.0698015620340997,,,,,,,,CC(C)C1OC(=O)C2CCC(CC2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)C2CCC(CC2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)C2CCC(CC2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)C2CCC(CC2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)C2CCC(CC2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)C2CCC(CC2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)C2CCC(CC2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)C2CCC(CC2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)C2CCC(CC2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)C2CCC(CC2)C(=O)OCC1(C)C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
669c2c58-f757-4b9b-88fc-f3e2446fc0c1,PE346,CH3,,*C(=O)c(ccc1)cc1C(=O)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCC(C)O*,PE346,1,wb97m-d3bj,RESP,,,,,,,206.1970000000001,190.32800000000003,-1910564.1092618413,-10.069465704366808,-0.1411357929811653,1.6210316265752704,1.008632120436247,-1.2420171874233916,0.2603806562063225,21.61171125397222,28.6498139176512,20.45144358411136,15.733876260154103,-1.6992470338157994,0.0737538134273058,3.655488034524097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008/8277.950000000008,8277.950000000008,8277.950000000006,0.9999999999999998,1.2007223862,18.63674570499999,0.083102942222879,2.683360950716188e-13,2813.210777433668,2722.13957078007,2.6035747929693315e-10,2.5193190513449087e-10,3841511981.652358,3970073759.070748,0.0003078536829169,0.0001026178943056,14.701838453292847,1.4429031947915296,2.8382496183331245,0.0346667667648082,1.5476906743731431,0.2037765639938134,6.032667023552294e-08,0.0111771475113222,0.0011465288532779,0.0631464489376436,0.0516899425156319,0.0567874047796371,0.020166822894048,6.024872648045615e-05,-0.000397980224228,0.0,0.1.1,1400.0,0.389757579963723,True,1500.0,50.0,8000.0,10.0,523.64779795881,0.0378048330437812,-0.0008537359157021,1.5672779526062697,-0.0002715534929966,1.2624194089462095,,,,,,,,CC1COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)OC(C)COC(=O)c2cccc(c2)C(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
33625af3-0335-4b40-a0d3-dde39dce491f,PE348,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(C)(C)C(C(C)C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(C)(C)C(C(C)C)O*,PE348,1,wb97m-d3bj,RESP,,,,,,,326.3919999999996,316.5520000000001,-2830562.1604690687,-8.890548855806825,-0.599332591368921,2.9311437491581245,-2.229650995800206,1.6969560124297312,-0.8605814354461061,38.66293963762353,50.63065146878527,29.39134402664718,35.96682341743813,-5.179417078191712,-5.32026356225738,-2.597995209743587,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998,7210.693999999998,7210.693999999998,1.0,1.0751143689,22.542803135,0.1091997587480258,6.233329541648558e-13,3103.847816904129,3066.256097679425,3.2229726299417576e-10,3.183970547798559e-10,3102956206.443044,3141090171.5727286,0.0002075084271933,6.916947573112842e-05,23.88830364227295,1.2143866921114983,2.634307059228366,0.0572125478268645,1.555609323421812,0.2489607205127348,7.460634195674341e-08,0.0090956515320272,0.0081954178635704,0.0488394963451692,0.0918392733129878,0.0665957255062626,0.0244523448758853,0.0001650869866633,-0.0002222759098313,0.0,0.1.1,1400.0,0.4123175627320431,True,1450.0,50.0,8000.0,10.0,567.7469938654784,0.0157582999999933,-0.0007123958943327,1.391707204998292,-0.0002641400100034,1.1372112741878455,,,,,,,,CC(C)C1OC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2ccc3cc(ccc3c2)C(=O)OCC1(C)C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d213481a-e237-4c61-a77f-1d93d2b313f1,PE349,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCO*,PE349,1,wb97m-d3bj,RESP,,,,,,,270.2839999999997,251.1440000000001,-2417444.116933887,-8.847991522263515,-0.4512459824571275,4.613863910089407,2.2881521159867577,1.7063687662651266,-3.624969752762864,31.989361336355483,47.20114813673842,23.469030726783743,25.29790514554427,-4.3064747119497175,-4.395659831064009,-3.625391432013445,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,7868.306000000015/7868.306000000015/7868.306000000015/7868.306000000015/7868.306000000015/7868.306000000015/7868.306000000015/7868.306000000015/7868.306000000015/7868.306000000015,7868.306000000014,7868.306000000016,1.0000000000000002,1.19076556255,21.967960755,0.1009859602006548,6.793415537795002e-13,3165.0001793594924,3048.5879211243323,2.7598373788278167e-10,2.6584456884606317e-10,3625319295.535831,3763770035.150936,0.0003566635960874,0.0001188878653624,39.62038346672058,1.3643823195950375,3.019220886466298,0.038933481214071,1.6293675358467348,0.240481510359906,6.380896285948165e-08,0.0074354772689398,0.0049842429388884,0.0519581640921887,0.0911435469442877,0.0534067960211026,0.0295596031754897,0.0004420317595229,0.0015516481594858,0.0,0.1.1,1450.0,0.4774682066913196,True,1400.0,50.0,8000.0,10.0,518.9581933865508,0.0338978825675956,-0.0007686486060553,1.523973863808222,-0.0002261503558961,1.242439951990239,,,,,,,,O=C1OCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCOC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
4c603b63-7014-4902-85da-6dc89c753813,PE351,CH3,,*C(=O)C(CC1)CCC1C(=O)OCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCCCCCO*,PE351,1,wb97m-d3bj,RESP,,,,,,,240.2990000000001,241.94400000000005,-2126603.830843345,-9.73422549745282,1.595060545327072,2.718431655111229,1.785455393967244,-0.9026439888437932,-1.8404492737014568,24.113275376406595,27.33628444018739,22.18138581317562,22.822155875856776,0.6155387829248696,0.4974666619019302,0.5655878389091804,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967,6518.142999999967,6518.142999999967,1.0,1.078588415,21.06333225000001,0.1084058571858921,4.414241940871389e-13,3353.944852041366,3278.5715634908734,2.387230880212473e-10,2.3335834555727843e-10,4189137372.57368,4285397559.074752,0.0002541356920853,8.471189736177149e-05,20.34507952213288,1.4531328916932833,2.5798118689123712,0.0504866547789209,1.4583137444387912,0.2542700067436658,7.0288369009248e-08,0.0096231102650003,0.0061924237067911,0.0572941554481108,0.0922478142578062,0.0809833473628625,0.0060208845044852,0.0,0.0019082711986094,0.0,0.1.1,1300.0,0.4450210262091317,True,1300.0,50.0,8000.0,10.0,372.5057925580687,0.0205712464986631,-0.0006686311093215,1.29424710967418,-0.0002322051692649,1.131675918980505,,,,,,,,O=C1OCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCOC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
ae13df07-9d47-47f5-9239-ef44f794f332,PE352,CH3,,*C(=O)CN(C)CC(=O)OCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CN(C)CC(=O)OCCCCCO*,PE352,1,wb97m-d3bj,RESP,,,,,,,215.2490000000001,214.0960000000001,-1965287.435864278,-9.054898972930497,0.9890650412534012,2.496296403119038,-2.264298538360581,-0.9924489089560908,0.3456776309150604,20.76427890364208,23.43394671474389,19.977357024376406,18.881532971805928,0.133494639078576,-1.7953761045812504,0.5303837787970729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,6702.788999999959/6702.788999999959/6702.788999999959/6702.788999999959/6702.788999999959/6702.788999999959/6702.788999999959/6702.788999999959/6702.788999999959/6702.788999999959,6702.788999999959,6702.788999999958,1.0,1.135229942,20.006642719999995,0.1012560280933824,8.377928275914364e-13,3347.382269957103,3227.266542033404,2.702275015937528e-10,2.605272637338484e-10,3702082744.607232,3839786631.910334,0.000350328767006,0.0001167762556686,19.840752216339112,1.6194378249953016,2.764503790632377,0.0569453422752767,1.4646043717117176,0.240705189749231,6.334266119780276e-08,0.0234142972845406,-0.0056227194161119,0.0666393751253371,0.0648127272141075,0.080815697184876,0.0119089143088032,0.0,-0.0012631019523217,0.0,0.1.1,1250.0,0.4603874111470163,True,1200.0,50.0,8000.0,10.0,382.9971701898171,0.0109172954419521,-0.0007877613384186,1.3793266720409445,-0.000342999166006,1.2089840185994754,,,,,,,,CN1CC(=O)OCCCCCOC(=O)CN(C)CC(=O)OCCCCCOC(=O)CN(C)CC(=O)OCCCCCOC(=O)CN(C)CC(=O)OCCCCCOC(=O)CN(C)CC(=O)OCCCCCOC(=O)CN(C)CC(=O)OCCCCCOC(=O)CN(C)CC(=O)OCCCCCOC(=O)CN(C)CC(=O)OCCCCCOC(=O)CN(C)CC(=O)OCCCCCOC(=O)CN(C)CC(=O)OCCCCCOC(=O)C1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,False,,,GAFF2_mod
a065808b-f240-4c68-8191-b319287d13b0,PE353,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCCO*,PE353,1,wb97m-d3bj,RESP,,,,,,,284.31099999999964,267.9680000000001,-2520715.779180641,-8.828141802031364,-0.4247116498727453,2.00908807005848,1.871427035851526,0.3802252085619028,-0.6241990976518128,33.525245304661475,41.20729038886381,32.11836267835286,27.25008284676775,-10.12192726587157,2.4423425988049337,4.436492323396354,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,7706.467000000011/7706.467000000011/7706.467000000011/7706.467000000011/7706.467000000011/7706.467000000011/7706.467000000011/7706.467000000011/7706.467000000011/7706.467000000011,7706.46700000001,7706.467000000011,1.0000000000000002,1.174993827,23.67607904000001,0.1102038044122333,3.4209425200372653e-13,2935.497357033596,2842.5878806285773,2.3675368940947853e-10,2.2925965159406944e-10,4224106220.138545,4362194945.994421,0.0002934289549832,9.780965166107812e-05,30.701985303878786,1.3672237873215936,2.979096312638985,0.0652830505817253,1.6161288702691352,0.2385219560513614,6.915300924910318e-08,0.0116224021646308,0.0073834583294224,0.0604351997384545,0.0664931779501001,0.0656463227206126,0.0251786377777632,0.0004159098235178,0.0013468475468598,0.0,0.1.1,1500.0,0.4837810609605287,True,1400.0,50.0,8000.0,10.0,518.4017871506422,0.0357761863466912,-0.0007718559919948,1.500093138143963,-0.0002439582666273,1.2264300138807112,,,,,,,,O=C1OCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCOC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
94081242-811e-40f8-9c53-4eff03fb66df,PE354,CH3,,*C(=O)C(CC1)CCC1C(=O)OCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCCCCCCO*,PE354,1,wb97m-d3bj,RESP,,,,,,,254.32600000000016,258.72800000000007,-2229873.7772507174,-9.74130395535404,1.7146608881162164,2.732486555624413,-2.117949976680617,-1.7097600419636674,-0.2397733760264903,26.442323218942946,33.181901017874,21.916672607538548,24.22839603141628,1.1356867725088369,-0.5709412520948416,-0.0850928963214175,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,6388.2199999999675/6388.2199999999675/6388.2199999999675/6388.2199999999675/6388.2199999999675/6388.2199999999675/6388.2199999999675/6388.2199999999675/6388.2199999999675/6388.2199999999675,6388.219999999967,6388.219999999968,1.0000000000000002,1.06490330935,20.93959786,0.1090788168025223,7.943011181797018e-13,3434.867157353144,3314.811793811477,2.6369864138055635e-10,2.544863143647149e-10,3792595015.1278977,3929912694.788661,0.0003349285726594,0.0001116428575531,24.3950951795578,1.4523678462425451,2.6149414682981744,0.0673384478678912,1.4705691490221156,0.2569546317726836,7.0248382418717e-08,0.0124676895384324,0.0056735312980709,0.062443203364252,0.0709380586516576,0.0919965442153627,0.0133886725271416,0.0,4.6932177766081054e-05,0.0,0.1.1,1250.0,0.434804245508821,True,1250.0,50.0,8000.0,10.0,387.38685240252886,0.017771881711281,-0.0006654075041585,1.2687123271062786,-0.0002817721404439,1.1200970310865956,,,,,,,,O=C1OCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCOC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
6c72263c-71a3-4a5a-a306-12b039c16655,PE355,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCCCO*,PE355,1,wb97m-d3bj,RESP,,,,,,,298.3379999999996,284.4800000000001,-2623988.920925619,-8.856172959936403,-0.4533017637628972,1.534903342054326,-1.141298142437796,-0.5844109935514187,-0.843700545296623,35.35279114815399,45.49722453765433,27.038893116536,33.52225579027164,7.455966275047908,-3.807912313133298,-4.0687841491074686,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003/7488.520000000003,7488.520000000002,7488.520000000004,1.0000000000000002,1.1464355176,24.837184680000007,0.1176155571429257,3.8664310211648804e-13,3015.142716389404,2947.363170741955,2.6056910410202953e-10,2.5471672234327585e-10,3838202860.8477926,3926409528.408211,0.0002593455582433,8.644851941445555e-05,34.742418056488034,1.256346350666706,2.820418478531322,0.0736028535989026,1.6012720343104154,0.2509676262674919,7.26039413104369e-08,0.0051830505071364,0.0044667953950853,0.0487384738178173,0.0920460715826398,0.0675274453243833,0.0340994819416933,0.0001161488803603,-0.0012098411816241,0.0,0.1.1,1350.0,0.3989851079373547,True,1400.0,50.0,8000.0,10.0,562.7954798453247,0.0183074585686573,-0.0007798934202656,1.471634090227618,-0.0003319075087102,1.2195096441698487,,,,,,,,O=C1OCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCOC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
f6b2acb5-6d42-4989-86af-68b088150767,PE356,CH3,,*C(=O)c(ccc1)cc1C(=O)OC(C)C(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OC(C)C(C)O*,PE356,1,wb97m-d3bj,RESP,,,,,,,220.22400000000007,206.69600000000003,-2013853.862113827,-10.054123169233272,-0.0488104718259537,3.09352667398181,-2.0403822620317134,-2.084776919164393,-1.0297828434882437,23.13965123315908,27.121343276411213,18.49268712013135,23.80492330293469,2.721705872307849,-1.931847512452844,3.477844975204333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001/7737.910000000001,7737.910000000001,7737.910000000001,1.0,1.1479913861,19.706557850000006,0.0915032602276911,8.287361922707365e-13,3001.356429718068,2886.2442931405617,3.5227998179568965e-10,3.387721826781405e-10,2838732860.868453,2951963401.052218,0.0003935103425283,0.0001311701141761,20.821527031898498,1.3250290383663716,2.6370951303629484,0.0462650634467936,1.5205479578088212,0.2082501830426137,6.044065870316536e-08,0.0076330533043748,0.0033898068313595,0.0435053815004173,0.0771959804133459,0.0635864745803159,0.0125749949941226,6.849934904035767e-05,0.0002959920696373,0.0,,,,,,,,,,,,,,,,,,,,,,CC1OC(=O)c2cccc(c2)C(=O)OC(C)C(C)OC(=O)c2cccc(c2)C(=O)OC(C)C(C)OC(=O)c2cccc(c2)C(=O)OC(C)C(C)OC(=O)c2cccc(c2)C(=O)OC(C)C(C)OC(=O)c2cccc(c2)C(=O)OC(C)C(C)OC(=O)c2cccc(c2)C(=O)OC(C)C(C)OC(=O)c2cccc(c2)C(=O)OC(C)C(C)OC(=O)c2cccc(c2)C(=O)OC(C)C(C)OC(=O)c2cccc(c2)C(=O)OC(C)C(C)OC(=O)c2cccc(c2)C(=O)OC1C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
0667349e-41e5-4d87-82e4-b1da07d64bc7,PE357,CH3,,*C(=O)C(CC1)CCC1C(=O)OCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCCCCCCCO*,PE357,1,wb97m-d3bj,RESP,,,,,,,268.35299999999984,275.3520000000001,-2333145.5604381417,-9.71609796661413,1.738956654619641,2.911510731777972,2.611964396163382,-0.5877374753069871,1.1441596892710948,28.161452902887863,32.122428419523615,27.4403317534671,24.92159853567287,-0.9250657579723388,-1.0376272399320343,-1.8946526274292064,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964,6202.188999999964,6202.188999999964,1.0,1.04390013485,20.973766914999995,0.1112114336746364,5.859607682553078e-13,3575.3760804810395,3476.1265929580904,2.5830915168243113e-10,2.511381987660121e-10,3871502290.6206656,3982015582.864753,0.0002986591749136,9.9553058304555e-05,16.398995569229125,1.4749325450000588,2.620537861161663,0.0534906576672739,1.4647884885407874,0.2384667337803525,6.389209360861308e-08,0.0096853410169336,0.0042624031032723,0.0584363837736854,0.0681276882809113,0.0913930291348038,0.005448459985148,0.0,0.0011134284855979,0.0,0.1.1,1250.0,0.4175741185842185,True,1300.0,50.0,8000.0,10.0,392.4996483965016,0.0159446917215301,-0.0006746833028944,1.260567103826261,-0.0002831669580604,1.106897076137451,,,,,,,,O=C1OCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCOC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
7a630033-00ed-4924-835d-2f82ba224568,PE358,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCCCCO*,PE358,1,wb97m-d3bj,RESP,,,,,,,312.3649999999996,301.53600000000006,-2727260.5452348124,-8.830738444838198,-0.4355947406385295,4.870208244484115,-3.955534890819294,1.225446278243576,-2.5633871130383734,37.324619129949234,49.2418968720583,33.82401996910532,28.9079405486841,-8.540048076376056,1.791455402709019,5.654701186569961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999/7214.464999999999,7214.464999999999,7214.464999999999,1.0,1.12543475065,22.134009665,0.1071858895941069,9.406025753690376e-13,3404.2993754374693,3290.4725797763112,2.700664471710709e-10,2.6103997045618957e-10,3703390363.7269545,3831238219.197669,0.0003389350119555,0.0001129783373185,26.96526019954681,1.3058468517507835,2.8459970281315154,0.0836600656637617,1.5937848588754795,0.2286426313050412,5.967729689883162e-08,0.0046448097200542,0.0064268653971546,0.0534213634620545,0.0864531878680727,0.0603845052644539,0.0163354476774559,4.958647273663243e-05,0.0009268654430586,0.0,0.1.1,1400.0,0.4554482257965946,True,1350.0,50.0,8000.0,10.0,506.7436698725373,0.0261560787842071,-0.0007541242532043,1.4364368559011875,-0.0002543358379625,1.1831722402017943,,,,,,,,O=C1OCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCOC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
99c13b1c-2cdf-49fd-84a1-30d85a1781a2,PE360,CH3,,*C(=O)CN(C)CC(=O)OCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CN(C)CC(=O)OCCCCCCCCO*,PE360,1,wb97m-d3bj,RESP,,,,,,,257.3300000000001,265.87200000000007,-2275080.8164711334,-8.91983971072422,1.631628865213304,3.465946395794812,-0.460645626900094,-2.956413774980343,-1.7493449105443273,26.49700046536984,29.81176896715314,24.375275968099608,25.30395646085676,-0.1933156417094225,0.0389661091350906,1.271318808537953,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,6205.989999999954/6205.989999999954/6205.989999999954/6205.989999999954/6205.989999999954/6205.989999999954/6205.989999999954/6205.989999999954/6205.989999999954/6205.989999999954,6205.989999999954,6205.989999999953,1.0,1.06774092475,19.76057273,0.1047400760563842,1.6957751253770266e-12,4014.582755959036,3417.0897705738425,5.555312423849161e-10,4.726825294535653e-10,1802698051.7451584,2117319442.92081,0.0010863751655467,0.0003621250551822,14.88334733390808,1.89191505956904,3.0432418705627096,0.0575673508360055,1.4667401988742483,0.2716560736810647,6.337429130252317e-08,0.0253410257352478,-0.0014457593945863,0.0591955697248886,0.0751688009161966,0.1008464169597951,0.0113995754745472,0.0,0.0011504442649755,0.0,0.1.1,1200.0,0.4240721747803141,True,1250.0,50.0,8000.0,10.0,365.33454113416576,0.0109994025931716,-0.000737197968438,1.286833337660925,-0.00031601603845,1.1329610305347546,,,,,,,,CN1CC(=O)OCCCCCCCCOC(=O)CN(C)CC(=O)OCCCCCCCCOC(=O)CN(C)CC(=O)OCCCCCCCCOC(=O)CN(C)CC(=O)OCCCCCCCCOC(=O)CN(C)CC(=O)OCCCCCCCCOC(=O)CN(C)CC(=O)OCCCCCCCCOC(=O)CN(C)CC(=O)OCCCCCCCCOC(=O)CN(C)CC(=O)OCCCCCCCCOC(=O)CN(C)CC(=O)OCCCCCCCCOC(=O)CN(C)CC(=O)OCCCCCCCCOC(=O)C1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,False,,,GAFF2_mod
597e9419-8159-47ec-aa1d-dc5eed4b0cbd,PE361,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCCCCCO*,PE361,1,wb97m-d3bj,RESP,,,,,,,326.3919999999996,317.8880000000001,-2830531.9188166326,-8.808535021248712,-0.4137100863948021,3.819269912429145,-3.3277140949113373,1.784159062468167,0.5743848938888069,39.21519598132135,46.04076760349972,32.75932739691899,38.84549294354533,-5.435702771302644,10.568910749455084,-0.0170838377805388,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998/7210.693999999998,7210.693999999998,7210.693999999998,1.0,1.1173571917000005,21.75781565499999,0.1053971951128436,5.295132903002363e-13,3068.063250912819,2969.4589019134514,2.670817440785327e-10,2.5850087843175823e-10,3745092572.56044,3869536629.110233,0.0003131889188979,0.0001043963062993,25.74328170585632,1.2243777239683822,2.760528829119432,0.0340564013690507,1.5925297815585897,0.2432442399591941,7.095552660764941e-08,0.0165081159970957,0.0066171158334769,0.0433707641558095,0.0814601790626156,0.0689424192328407,0.0252145260408793,0.0002747021774041,0.0008564174590719,0.0,0.1.1,1350.0,0.4661186798185706,True,1300.0,50.0,8000.0,10.0,498.8178888754822,0.0206890066712591,-0.0007812552196246,1.4323159187353192,-0.0002418354153703,1.1632436707595657,,,,,,,,O=C1OCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCOC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
d6b03ef7-34ce-4811-b5b0-b58a20149f9a,PE362,CH3,,*C(=O)CCCC(=O)OCC(CC1)CCC1CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OCC(CC1)CCC1CO*,PE362,1,wb97m-d3bj,RESP,,,,,,,240.2990000000001,241.50400000000005,-2126612.8389171096,-9.806318233664072,1.757229824389282,1.797865516072178,0.1292458786359486,0.3058039397415448,-1.7669464811294229,24.279809943160927,28.4429317207054,21.827757966667743,22.56874014210965,-0.9791723126435044,-0.9990553182771622,0.5336593711257258,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967/6518.142999999967,6518.142999999967,6518.142999999967,1.0,1.09463436495,20.56728526,0.1058528708626843,7.246665464111762e-13,3398.647674793655,3262.757464441926,2.7331244065995336e-10,2.6237743701451445e-10,3660672979.717745,3813054426.0636015,0.0003679810654817,0.0001226603551605,19.195437846183776,1.927498752969643,3.088377904370048,0.0366822532625568,1.469992908622489,0.2386827359793638,6.415725644727282e-08,0.0124429826100155,0.0016943142719681,0.0646098139652554,0.0707607966634826,0.0793879000938287,0.009199643806285,0.0,0.0005872845685282,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1CCCC(=O)OCC2CCC(CC2)COC(=O)CCCC(=O)OCC2CCC(CC2)COC(=O)CCCC(=O)OCC2CCC(CC2)COC(=O)CCCC(=O)OCC2CCC(CC2)COC(=O)CCCC(=O)OCC2CCC(CC2)COC(=O)CCCC(=O)OCC2CCC(CC2)COC(=O)CCCC(=O)OCC2CCC(CC2)COC(=O)CCCC(=O)OCC2CCC(CC2)COC(=O)CCCC(=O)OCC2CCC(CC2)COC(=O)CCCC(=O)OCC2CCC(CC2)CO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
6ed438fc-0dbc-4c99-a9bd-add8ceef0517,PE363,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(CC1)CCC1CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(CC1)CCC1CO*,PE363,1,wb97m-d3bj,RESP,,,,,,,324.37599999999964,306.5760000000001,-2827405.731385793,-8.821906817792774,-0.4291777770890955,4.6479542749330784,-3.007186057912885,-3.4703107575074457,0.7192038662932324,38.62527556629552,52.754354051535145,32.786814700516615,30.334657946834813,6.431437674856936,-7.306503034685916,1.6391150196420785,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007/7490.718000000007,7490.718000000006,7490.718000000008,1.0000000000000002,1.12736272255,22.484790010000005,0.106457133332962,2.57121947393567e-13,2928.086217629352,2886.3731822772365,2.359656202488321e-10,2.3260405416015683e-10,4238155757.144393,4299412713.913333,0.00019227614209,6.409204736333656e-05,26.241230652809143,1.3007781862412038,2.8368203741375497,0.059373748027952,1.5924955848906917,0.2055609347200095,6.227203425054244e-08,0.0114816415294912,0.0141607176540071,0.040814372909281,0.0633903598061031,0.061640731999369,0.0150126313356304,0.0001729635133999,-0.0011124840272723,0.0,0.1.1,1550.0,0.338470180987616,True,1650.0,50.0,8000.0,10.0,538.888190623433,0.0224631696311601,-0.000700264084629,1.4535211551809146,-0.0001978139005503,1.182756684604357,,,,,,,,O=C1OCC2CCC(CC2)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC2CCC(CC2)COC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
9b458da2-f810-475c-a7a4-1e9107b0a0e9,PE364,CH3,,*C(=O)CSCC(=O)OCCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCCCCCCCCCO*,PE364,1,wb97m-d3bj,RESP,,,,,,,274.3819999999996,271.5520000000001,-3175315.7246505697,-9.062130444380044,1.2163368245141366,3.3046411768370345,0.0723960215748531,-3.0775816950546124,1.2016251636728374,28.014423075983885,31.612443269517303,25.632354958688,26.79847099974636,1.1950915701372722,-2.036318388535979,0.2384891826490529,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,6889.619999999966/6889.619999999966/6889.619999999966/6889.619999999966/6889.619999999966/6889.619999999966/6889.619999999966/6889.619999999966/6889.619999999966/6889.619999999966,6889.619999999966,6889.619999999966,1.0,1.0926163711,20.92773058,0.1041849468067606,1.6558205873404776e-12,3456.75456797567,3244.5938791132694,3.0004310662359456e-10,2.816274448594523e-10,3333224867.8352127,3551132615.414183,0.0004812206947902,0.0001604068982634,20.593459000587465,2.1297767065838578,3.304595595640975,0.0355570785243974,1.4747267167367375,0.2291365228546912,6.066777529598705e-08,0.0183397743397042,0.0039724115375196,0.0636438612892033,0.0639581284491637,0.0681647124171,0.0107100605169595,0.0,0.0003475743050405,0.0,0.1.1,1200.0,0.4701754680346411,True,1150.0,50.0,8000.0,10.0,376.4827915919393,0.0159895621381794,-0.0007657449584875,1.3272101757894423,-0.0003318040852795,1.1638389044582844,,,,,,,,O=C1CSCC(=O)OCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCO1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
10fc3bf5-dd35-40cb-afc0-7d6d014e8557,PE365,CH3,,*C(=O)C(CC1)CCC1C(=O)OCCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCCCCCCCCCO*,PE365,1,wb97m-d3bj,RESP,,,,,,,296.4069999999994,308.51200000000006,-2539691.800459192,-9.769298700811811,1.686835360923131,1.4489072449078169,0.4947984216882686,1.3611540832663616,-0.0420272274658923,31.46630967215347,36.33492974433304,27.737985566014004,30.32601370611337,2.114774428215603,-0.3126205981256185,-1.4059230019286555,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,20,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958/5958.209999999958,5958.209999999957,5958.209999999959,1.0000000000000002,1.03045461895,22.12625853,0.1201817431558752,6.856647990385084e-13,3786.976985389349,3577.279020504285,2.840509610535751e-10,2.683072420459948e-10,3522629034.901788,3728835859.832069,0.0004521841423884,0.0001507280474628,27.76948757648468,1.3467012404330732,2.490044562380384,0.0830050838389482,1.464016161778042,0.2537858091644618,6.503479836744155e-08,0.0180273961128961,0.0069045881047085,0.0646259151621863,0.0656643097171853,0.0875055021538336,0.0106252188677205,0.0,0.0004328790459311,0.0,0.1.1,1250.0,0.4670522539517745,True,1200.0,50.0,8000.0,10.0,412.7631765565117,0.0167318049708541,-0.0006955838383011,1.2487135364037136,-0.0002811552817897,1.0776526889623192,,,,,,,,O=C1OCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCOC(=O)C2CCC(CC2)C(=O)OCCCCCCCCCOC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
d587f823-2271-4fc6-b4e3-c700584fc282,PE366,CH3,,*C(=O)c(ccc1)cc1C(=O)OC(CC1)CCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OC(CC1)CCC1O*,PE366,1,wb97m-d3bj,RESP,,,,,,,246.26200000000009,229.25600000000009,-2217257.714633596,-9.911301463457972,0.0049965802543075,2.2688146683501493,-2.005696222014937,-0.0824014503101621,-1.0573138915679623,25.940724504231067,31.59376647293352,26.77409346551837,19.45431357424131,1.9050894416807664,-1.686589354586401,2.7922397037178834,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003/7664.192000000003,7664.192000000005,7664.192000000001,0.9999999999999996,1.13319358015,23.349140710000004,0.1090413141237569,8.52847304157417e-13,3348.5827448764826,3266.629744666184,3.0310534687135205e-10,2.957094140744661e-10,3299253040.2646327,3381921901.391079,0.0003045923781668,0.0001015307927222,27.387673620224,1.3850804691478635,2.677614827310285,0.0536881732777476,1.5141117389949863,0.2275502047326824,5.996696788547278e-08,0.0117946041196411,0.0101596203968193,0.0492753628403966,0.0665643937669552,0.0729733939978094,0.0174605209015892,6.491281050364813e-05,-0.0007426041010322,0.0,0.1.1,1450.0,0.4502172210328389,True,1450.0,50.0,8000.0,10.0,584.4324218462432,0.0197771717871596,-0.0007475117281554,1.4819728007068569,-0.0002614527294334,1.197904162923597,,,,,,,,O=C1OC2CCC(CC2)OC(=O)c2cccc(c2)C(=O)OC2CCC(CC2)OC(=O)c2cccc(c2)C(=O)OC2CCC(CC2)OC(=O)c2cccc(c2)C(=O)OC2CCC(CC2)OC(=O)c2cccc(c2)C(=O)OC2CCC(CC2)OC(=O)c2cccc(c2)C(=O)OC2CCC(CC2)OC(=O)c2cccc(c2)C(=O)OC2CCC(CC2)OC(=O)c2cccc(c2)C(=O)OC2CCC(CC2)OC(=O)c2cccc(c2)C(=O)OC2CCC(CC2)OC(=O)c2cccc(c2)C(=O)OC2CCC(CC2)OC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
abc24c86-4246-4f11-8262-cbf7f8d42a12,PE367,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCCCCCCCO*,PE367,1,wb97m-d3bj,RESP,,,,,,,340.4189999999996,335.1280000000001,-2933801.3942464343,-8.748116280717488,-0.4574033517113075,2.094238935999534,1.7657179320899208,-1.103252300949528,-0.2256352494672033,41.42725140849964,59.6085534350611,32.32918820562363,32.34401258481419,6.033914883810553,3.383182285342969,-3.8076224368987153,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,20,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992,6838.449999999992,6838.4499999999925,1.0000000000000002,1.1025746172500002,26.611133695000017,0.1330726395434546,7.76287238793447e-13,3150.093422438229,3081.7114025040505,2.4440017309499313e-10,2.3909502859554515e-10,4091828193.761881,4182645622.754579,0.0002477931584733,8.259771949110752e-05,26.27016180801392,1.259259492443897,2.794199342183048,0.0714629882144872,1.592149443280734,0.2775766402593717,7.99192667710405e-08,0.0030462643522042,0.0018270206750672,0.0425131237441835,0.1092757309867411,0.1046621904295956,0.017640389169621,3.816346062299924e-05,-0.0014262425586641,0.0,0.1.1,1350.0,0.3732889352679165,True,1450.0,50.0,8000.0,10.0,439.6458981681289,0.0238565698976226,-0.0007262235239034,1.368793536613915,-0.0002310688578966,1.1511008187452385,,,,,,,,O=C1OCCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCCCCCCCOC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
508cd82b-2273-4cb0-8103-d5c095822f89,PE374,CH3,,*C(=O)CCCCCC(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCC(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,PE374,1,wb97m-d3bj,RESP,,,,,,,364.5259999999994,379.2480000000001,-3052934.4272949025,-9.7902641796303,1.8486922281187808,1.9932940514993185,0.935972140193081,0.9540594407595496,1.4788332941959776,39.44023299074574,46.72606240703035,36.659826100372335,34.93481046483454,0.5715447310052819,-0.1633014372806205,-0.9892899214625396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,16,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,5862.48599999996/5862.48599999996/5862.48599999996/5862.48599999996/5862.48599999996/5862.48599999996/5862.48599999996/5862.48599999996/5862.48599999996/5862.48599999996,5862.48599999996,5862.485999999959,1.0,0.99800515839,19.199166129999988,0.1053011890952175,4.38972788709184e-13,3703.402450233688,3589.235604227613,3.0521436363025997e-10,2.9581168374319377e-10,3278784708.777868,3383162238.0123267,0.0003402735383902,0.0001134245127967,15.346570628166198,1.3389623074825492,2.462022147901873,0.0476456681858366,1.4570723524998077,0.2626966271576206,7.107564363314767e-08,0.0119481799959363,0.0027085221432683,0.0717202161057208,0.0835682983102721,0.086880118405459,0.0048787440081558,0.0,0.000992548188808,0.0,0.1.1,1300.0,0.4204880215303668,True,1350.0,50.0,8000.0,10.0,514.9343219650434,0.0182519564646347,-0.0006228945614596,1.2342877103230412,-0.0002893781936521,1.0625486856018724,,,,,,,,CC1(C)C2CCC(CC2)OC(=O)CCCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCCCC(=O)OC2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
12b5bda8-7e71-463c-ab32-de8c7746c4d4,PE386,CH3,,*C(=O)CCCCCC(=O)OCC(CC1)CCC1CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCC(=O)OCC(CC1)CCC1CO*,PE386,1,wb97m-d3bj,RESP,,,,,,,268.35299999999984,274.71200000000005,-2333162.7473960984,-9.783527624435685,1.426135426361766,2.2301694331583084,1.6302539571668817,-1.3263438231107487,-0.7461499840054526,27.543390235217007,30.19809690773272,27.392346738612247,25.039727059306056,-1.7224092843397725,0.375867507176536,-1.4877007773301578,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964,6202.188999999964,6202.188999999964,1.0,1.0522596741,22.41381026,0.1188471285691255,5.824282108307526e-13,3501.890794585376,3389.886352175093,2.314358298890758e-10,2.2402993174610918e-10,4321245554.780525,4463977481.907419,0.0003013932350611,0.000100464411687,41.8554105014801,1.739524323130244,2.862904507202857,0.0907709675415763,1.4571822755141557,0.2251307334348919,6.109550520786928e-08,0.0159818324717113,0.0038023202716975,0.0612802542355176,0.0579028464165382,0.0754053552886726,0.0110468926584793,0.0,-0.0002887679077247,0.0,0.1.1,1300.0,0.4547796195069575,True,1250.0,50.0,8000.0,10.0,374.3095936197441,0.0172850866512762,-0.0006733041886134,1.2587809774803025,-0.0002860513917073,1.1138285404423012,,,,,,,,O=C1CCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCC(=O)OCC2CCC(CC2)COC(=O)CCCCCC(=O)OCC2CCC(CC2)CO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
e812d10b-2df1-46c4-a3b6-c59b0a9a7741,PE396,CH3,,*C(=O)C(CC1)CCC1C(=O)OCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCCOCCO*,PE396,1,wb97m-d3bj,RESP,,,,,,,242.27100000000013,233.36000000000004,-2220877.6302434383,-9.815070655405766,1.6297621028015714,1.70182287597228,0.5877561880099375,-1.1779532201956695,1.078503581667322,23.31117506709841,28.875220716163373,21.463644934451064,19.594659550680817,0.2448920911062922,-0.902710188439954,-0.679626460193521,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,6813.657999999967/6813.657999999967/6813.657999999967/6813.657999999967/6813.657999999967/6813.657999999967/6813.657999999967/6813.657999999967/6813.657999999967/6813.657999999967,6813.657999999967,6813.657999999967,1.0,1.1499596022999998,23.11199150500001,0.1158268300006638,4.711069712310691e-13,3063.1781362311667,2933.432947727052,2.1767427844115428e-10,2.08438886234892e-10,4600551732.036196,4803435919.318668,0.0003291398100272,0.000109713270009,33.99006767654419,1.484086720931388,2.645644280364386,0.0738252388472407,1.4702236426588295,0.2410865514475078,6.844128378969671e-08,0.013591598805438,0.0091761885452944,0.0607440434411675,0.0617568752857568,0.0837292074119046,0.010940865257728,0.0,0.0011477727002181,0.0,0.1.1,1350.0,0.3899720430595434,True,1450.0,50.0,8000.0,10.0,378.1560467790279,0.020824091617855,-0.0007294192544078,1.386687105638073,-0.0002139000588544,1.1917404046088869,,,,,,,,O=C1OCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOC(=O)C2CCC1CC2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
3fd775cf-6869-454e-bfda-94842cc7ee28,PE397,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCOCCO*,PE397,1,wb97m-d3bj,RESP,,,,,,,286.28299999999973,259.63200000000006,-2614993.053255203,-8.892033015644962,-0.6085381750946225,2.515348732151129,0.209760191221157,2.276487476542314,1.0490875443256218,32.40980733637846,44.36184606167066,29.88536495622485,22.98221099123985,-6.973373802517955,-4.401255104449668,-2.719378495888728,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,8045.994000000013/8045.994000000013/8045.994000000013/8045.994000000013/8045.994000000013/8045.994000000013/8045.994000000013/8045.994000000013/8045.994000000013/8045.994000000013,8045.9940000000115,8045.994000000015,1.0000000000000004,1.23959726375,25.27004325,0.1146194084126827,6.363940007813709e-13,3356.7711868331057,3276.530527162603,2.2125600540361056e-10,2.1596168000627728e-10,4520441462.90302,4631167607.689393,0.00027069731345,9.023243781667262e-05,30.30887091732025,1.4230267060561874,3.0669763602127564,0.0662523598859186,1.6260226487218956,0.240182042533841,5.772157677295091e-08,0.0133402296651153,0.0185716942507562,0.0577773766834274,0.0561310267781651,0.0676675010917254,0.0261386828083303,0.0001235268949306,0.0004320043613902,0.0,0.1.1,1450.0,0.4726949123201858,True,1400.0,50.0,8000.0,10.0,517.9383090530283,0.0303296345116473,-0.0008331496074085,1.6042889053173464,-0.0002615845401103,1.3082534608471383,,,,,,,,O=C1OCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
b704e8b1-e0d9-476c-8a97-f26bdc13004f,PE400,CH3,,*C(=O)c(ccc1)cc1C(=O)OCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCCOCCO*,PE400,1,wb97m-d3bj,RESP,,,,,,,236.22300000000007,215.7680000000001,-2211373.0923479963,-10.041766363065364,-0.1651717080637772,3.245767919693215,-0.3745624808240906,3.1011170006729154,-0.8819215864270169,23.872758331429694,26.41219111467369,21.092179269551647,24.113904610063745,-5.122926718006241,3.946795560742747,0.490415820699953,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,34,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996/8061.651999999996,8061.651999999997,8061.6519999999955,0.9999999999999998,1.2478744010999998,19.88592187,0.0900930522655491,4.5111158049043563e-13,2800.600302465461,2741.8147151940143,2.160768405077289e-10,2.115292181842384e-10,4629446636.587375,4728454730.252727,0.0002291840311856,7.639467706186766e-05,25.716920954704285,1.6402436893522765,3.03984401010293,0.0231621526138476,1.549064337188954,0.201394356704796,5.76269042820417e-08,0.0046672677678136,0.0045329611285096,0.0495479713956548,0.0691052220259463,0.0543433383449943,0.0183508024413258,0.0002144235312264,0.0006323700693247,0.0,0.1.1,1300.0,0.4103890091299205,True,1350.0,50.0,8000.0,10.0,423.12322403533113,0.0316464430535302,-0.0008457831700746,1.5587380978972127,-0.000256186964592,1.3092662505544337,,,,,,,,O=C1OCCOCCOC(=O)c2cccc(c2)C(=O)OCCOCCOC(=O)c2cccc(c2)C(=O)OCCOCCOC(=O)c2cccc(c2)C(=O)OCCOCCOC(=O)c2cccc(c2)C(=O)OCCOCCOC(=O)c2cccc(c2)C(=O)OCCOCCOC(=O)c2cccc(c2)C(=O)OCCOCCOC(=O)c2cccc(c2)C(=O)OCCOCCOC(=O)c2cccc(c2)C(=O)OCCOCCOC(=O)c2cccc(c2)C(=O)OCCOCCOC(=O)c2cccc1c2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
532a675b-f7df-4f5e-8b10-48f604f63da7,PE403,CH3,,*C(=O)CCCCCCCC(=O)OCC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)OCC(C)CO*,PE403,1,wb97m-d3bj,RESP,,,,,,,242.31500000000017,252.68800000000007,-2129743.2607990103,-9.826884143100058,1.8099963614022063,1.925452354311341,0.3959993639251868,1.7375029251632927,0.7291329491546349,25.082246465271297,28.830216059752484,23.47019687617052,22.946326459890887,-0.6171129497402528,-0.4632545321056657,-0.4005495066194185,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959,6087.944999999958,6087.94499999996,1.0000000000000002,1.0386366137,19.357041259999985,0.1037902465527778,8.176878500981959e-13,3750.779876738084,3469.1788606236937,3.186036097358805e-10,2.9464899850609703e-10,3140835504.5810103,3395407856.2153053,0.000556862210946,0.000185620736982,22.574964747428893,1.6608414964077134,2.777195691515874,0.0630248881287779,1.4547694645916105,0.2628409472978507,6.746955073467117e-08,0.0137520685373046,0.0023458416176758,0.0684412075894257,0.0884826909532945,0.0761315467981559,0.0135952087104075,0.0,9.238309158642804e-05,0.0,0.1.1,1150.0,0.3372379984320517,True,1250.0,50.0,8000.0,10.0,362.415533472251,0.012608670771766,-0.0007105226264863,1.2440465915953365,-0.0003158094960527,1.1009964218607164,,,,,,,,CC1COC(=O)CCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
8951320d-5a42-4cfa-a3ea-63c8410025bf,PE404,CH3,,*C(=O)CCCCCCCC(=O)OCCOCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)OCCOCCOCCO*,PE404,1,wb97m-d3bj,RESP,,,,,,,302.3669999999995,304.1360000000001,-2731360.689161802,-9.708241464986564,1.644925363514126,2.9914118110690366,-2.156465921255891,1.9409851664984283,0.7285437099435994,30.11355006680921,37.970119556448005,25.70523199195171,26.665298652027914,1.230133475025682,-0.6362022890187354,0.7072229283298193,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,995/995/995/995/995/995/995/995/995/995,995.0,0.0,6379.7769999999555/6379.7769999999555/6379.7769999999555/6379.7769999999555/6379.7769999999555/6379.7769999999555/6379.7769999999555/6379.7769999999555/6379.7769999999555/6379.7769999999555,6379.776999999956,6379.776999999956,1.0,1.0929888692,20.37434783499999,0.1062185618816939,2.309436719499005e-12,4042.4922196764887,3518.666567402468,3.5174152826082594e-10,3.0613198445226096e-10,2845543625.86136,3268208072.698028,0.0008184432926916,0.0002728144308972,26.34079638385773,3.0290634341587577,4.164648871336325,0.0991898827414317,1.4613642383668652,0.2304738671543095,5.2162302942253993e-08,0.0151125933621304,0.0023850976311324,0.0636963719641707,0.0656224321005699,0.0722767248397135,0.0111284787494749,0.0,0.0002521685071175,0.0,0.1.1,1150.0,0.432715402198804,True,1150.0,50.0,8000.0,10.0,354.0289703998988,0.0117053823999832,-0.0007718825273006,1.320170510931601,-0.0003334364811131,1.16494790862394,,,,,,,,O=C1CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC(=O)OCCOCCOCCO1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
307e46ff-d0d8-42b2-a5d9-f07145b76228,PE406,CH3,,*C(=O)C(CC1)CCC1C(=O)OCCOCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCCOCCOCCO*,PE406,1,wb97m-d3bj,RESP,,,,,,,286.3239999999996,275.70400000000006,-2624966.953707955,-9.643093997505105,1.6768480973607742,2.7636496213302943,0.6652045218415192,0.7609793600141612,-2.5721921754085777,27.23930358096594,31.643593420323302,24.98210094398756,25.09221637858697,0.8282068343917759,-0.2013913818618847,-0.0332624157398294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6901.845999999966/6901.845999999966/6901.845999999966/6901.845999999966/6901.845999999966/6901.845999999966/6901.845999999966/6901.845999999966/6901.845999999966/6901.845999999966,6901.845999999966,6901.845999999965,1.0,1.15025624095,20.713744385000005,0.1030100157966787,1.1696971932742374e-12,4027.701175496823,3732.710192291646,2.74987359961239e-10,2.54792195405866e-10,3638403614.4856496,3925485750.795959,0.000555917649592,0.0001853058831973,26.52159353542328,1.740748389235978,2.8846249731869595,0.0392493719764944,1.4641982734421528,0.2329337984936583,5.0278309704152384e-08,0.0040599196638953,0.0044629374157971,0.067378122289194,0.0656493396244578,0.0754611418074492,0.0141425796453095,0.0,0.0017797580475551,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCOCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOCCOC(=O)C2CCC(CC2)C(=O)OCCOCCOCCOC(=O)C2CCC1CC2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
8ede81f1-0c6f-49a6-9c00-ccfd4bf587d8,PE407,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCOCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCOCCOCCO*,PE407,1,wb97m-d3bj,RESP,,,,,,,330.33599999999973,301.73600000000005,-3019078.345204362,-8.914118495748829,-0.62745160240565,2.5009022720035485,0.0565338685912195,-1.9970622942842395,1.5043464655998602,36.31472085338682,42.24751519614018,33.60734992389878,33.0892974401215,10.80594786924948,-5.665278604508066,-0.9998165980987131,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7958.134000000002/7958.134000000002/7958.134000000002/7958.134000000002/7958.134000000002/7958.134000000002/7958.134000000002/7958.134000000002/7958.134000000002/7958.134000000002,7958.134000000003,7958.134000000001,0.9999999999999998,1.2331806735,23.49222892,0.1072599217094557,1.0410104824812534e-12,3469.710096751414,3081.7306449039656,3.10482832399835e-10,2.7574490804328697e-10,3221707219.1301994,3627014388.0056734,0.0007027810741024,0.0002342603580341,36.88601828193664,1.7077856664579407,3.266875696981223,0.0748258589311669,1.5997156092641225,0.2313334556324338,5.4065291095934255e-08,0.0101403467166507,0.00726896909399,0.0415948601250439,0.0807115914503089,0.0647617170499752,0.0251419624823498,0.0002111525899497,0.0015028561241654,0.0,0.1.1,1350.0,0.4430567037647022,True,1350.0,50.0,8000.0,10.0,443.0825268295201,0.0314443356087723,-0.0008193528288598,1.5515760529781006,-0.0002369037827658,1.2935030578852982,,,,,,,,O=C1OCCOCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOCCOCCOC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
80b9e7f3-5196-443b-8031-6bd229bec675,PE408,CH3,,*C(=O)CSCC(=O)OCCOCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCCOCCOCCO*,PE408,1,wb97m-d3bj,RESP,,,,,,,264.29899999999986,237.4240000000001,-3260613.5644968115,-8.894236820521606,1.5361552411317008,3.1477203509381044,-2.772531641432185,-0.6185004703516177,-1.355975247982825,23.77125795362048,25.65828537358273,23.538619614448592,22.11686887283012,0.7187499367961871,-0.1372788483252287,-0.1479648589464768,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,30,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7959.039999999965/7959.039999999965/7959.039999999965/7959.039999999965/7959.039999999965/7959.039999999965/7959.039999999965/7959.039999999965/7959.039999999965/7959.039999999965,7959.039999999966,7959.0399999999645,0.9999999999999998,1.26688284355,22.86409333000002,0.1043848741148112,1.3044344283898605e-12,2960.3888725640736,2766.15065758974,2.1856038568945478e-10,2.0421524718578326e-10,4576712402.56641,4897826697.133212,0.0004232045883926,0.0001410681961308,28.684818314552302,3.17046924936733,4.380583959854638,0.037156645114205,1.4866454555432198,0.2079090200747951,5.543551844526213e-08,0.0069021766328851,0.0007208559921489,0.0590262790261013,0.0633538781904864,0.0688107833512608,0.0084886184441393,0.0,0.000606428437773,0.0,0.1.1,1300.0,0.4594327504436568,True,1250.0,50.0,8000.0,10.0,370.2984797477391,0.0226042515877871,-0.00090605252302,1.5603132366056325,-0.0002998793060293,1.335848215890175,,,,,,,,O=C1CSCC(=O)OCCOCCOCCOC(=O)CSCC(=O)OCCOCCOCCOC(=O)CSCC(=O)OCCOCCOCCOC(=O)CSCC(=O)OCCOCCOCCOC(=O)CSCC(=O)OCCOCCOCCOC(=O)CSCC(=O)OCCOCCOCCOC(=O)CSCC(=O)OCCOCCOCCOC(=O)CSCC(=O)OCCOCCOCCOC(=O)CSCC(=O)OCCOCCOCCOC(=O)CSCC(=O)OCCOCCOCCO1,9,False,False,False,False,False,False,True,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
ece1900b-ce80-40d0-8618-1fab31fb6942,PE409,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(C)CO*,PE409,1,wb97m-d3bj,RESP,,,,,,,226.27200000000013,224.25600000000009,-2023340.7287171488,-9.841912876935224,1.5960827933521164,2.5369202899953507,-2.225732811255829,1.1232893982797818,-0.4693601372097587,22.52718313084874,25.866328928253367,20.55170300942636,21.163517454866493,0.2008767639094162,1.4618245584073255,0.3102377846726009,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997,6591.95799999997,6591.95799999997,1.0,1.08549982735,21.668109405000003,0.1107675017505205,6.668880779463283e-13,3210.3647095673764,3109.854650840389,2.8508486253190985e-10,2.7616715129526336e-10,3509018320.710056,3622495151.217457,0.000321677724774,0.000107225908258,30.482391660690308,1.476497284430174,2.600844911895136,0.0418545027286673,1.457514194601535,0.2452578397124268,7.037829918847589e-08,0.0011560223891535,-0.0029884214772402,0.0528209043508444,0.0936018599812367,0.0908485553595321,0.0083369943776596,0.0,0.0014819247312404,0.0,0.1.1,1350.0,0.4268921997630194,True,1350.0,50.0,8000.0,10.0,409.4817927396285,0.0274483617979973,-0.0006791268155585,1.3190756724669046,-0.0002381805355941,1.1385161992452066,,,,,,,,CC1COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OCC(C)COC(=O)C2CCC(CC2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
b2a508dd-c725-4649-8163-8764dcc283d1,PE415,CH3,,*C(=O)C(CC1)CCC1C(=O)OC(C)COC(C)COC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OC(C)COC(C)COC(C)CO*,PE415,1,wb97m-d3bj,RESP,,,,,,,328.4049999999995,325.12000000000006,-2934864.4025019817,-9.198621327021325,1.7793746702474655,4.948556472003728,-1.023741346738678,-4.334991867471842,2.155924470045426,32.073632001332065,29.49437891938564,32.9097280795318,33.816789005078746,1.250389000383565,1.6020779671337988,-1.2208530377291005,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,6269.764999999962/6269.764999999962/6269.764999999962/6269.764999999962/6269.764999999962/6269.764999999962/6269.764999999962/6269.764999999962/6269.764999999962/6269.764999999962,6269.764999999962,6269.764999999961,1.0,1.06971774705,17.714992569999996,0.0933233277582591,4.957098809991149e-13,3358.639120065692,3293.7177892307404,3.0450218535304916e-10,2.9861428289952205e-10,3284377656.666548,3349101372.8859124,0.0002655976979049,8.853256596831248e-05,17.727906119346617,1.558448517726217,2.6319913652156206,0.0504812598853396,1.439980155241524,0.2059419160027831,5.7320795085889047e-08,0.007398378624799,0.0041017291065067,0.0566129376362737,0.0639589020648596,0.0681069299363905,0.006005866462368,0.0,-0.0002428278284147,0.0,0.1.1,1250.0,0.4970118466367974,True,1150.0,50.0,8000.0,10.0,423.0865656772948,0.0137290029522157,-0.0007508074899897,1.3233040401022602,-0.0002908268884239,1.1286924271076055,,,,,,,,CC1COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)CO1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
2cc4a10c-5b9c-44ea-9e02-7e8a4c6b9d55,PE422,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(C)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(C)OCC(C)O*,PE422,1,wb97m-d3bj,RESP,,,,,,,270.32499999999976,266.3040000000001,-2427468.240369868,-9.620932138871764,1.5201260051054035,3.522853919534952,-3.254950928746608,1.0659565700343472,-0.8243365699973403,26.479269674159976,29.23547917968561,26.387060179557803,23.81526966323651,-2.138987330422191,-0.4361676369653902,1.2086243368399,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,6517.869999999965/6517.869999999965/6517.869999999965/6517.869999999965/6517.869999999965/6517.869999999965/6517.869999999965/6517.869999999965/6517.869999999965/6517.869999999965,6517.869999999965,6517.869999999964,1.0,1.08785533595,19.092857525000007,0.0982669587373985,5.294853450348464e-13,3257.169952031719,3205.4852597227896,2.589676007248501e-10,2.5485205052409924e-10,3862901856.764502,3925084582.994519,0.0002200004184376,7.333347281253668e-05,17.177452159881593,1.3828816071841352,2.4857303601053173,0.0436213727588891,1.4501202546413805,0.2162181446507201,6.10211756171662e-08,0.0159334418882771,0.0025070574346175,0.0598829088678476,0.0615117091560894,0.0669986582453123,0.008731300973517,0.0,0.000653068085059,0.0,,,,,,,,,,,,,,,,,,,,,,CC1COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)CO1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
95b69dcd-3855-44b1-a940-a3b00ff81d3d,PE423,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(C)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(C)OCC(C)O*,PE423,1,wb97m-d3bj,RESP,,,,,,,314.3369999999997,292.5200000000001,-2821587.696775917,-8.695370233399204,-0.4314166055740323,3.881486653316066,3.7582708752537073,-0.6836506298144327,0.688447880703263,35.77371334047827,41.08739433587181,35.14726274707989,31.08648293848309,-11.895249482077038,0.2357015734821423,6.668814156319231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,7574.158000000002/7574.158000000002/7574.158000000002/7574.158000000002/7574.158000000002/7574.158000000002/7574.158000000002/7574.158000000002/7574.158000000002/7574.158000000002,7574.158000000001,7574.158000000002,1.0000000000000002,1.16532693,20.42562475,0.0960671114974874,1.3353293917445536e-13,2855.61989083427,2825.019842988704,2.4220619389430157e-10,2.39609960708777e-10,4128973241.81433,4173698621.026295,0.0001696932290182,5.656440967275349e-05,25.23991345787048,1.2625100405754055,2.770710308692112,0.050938031363715,1.5837298595772913,0.2428229596654822,7.296953303376761e-08,0.0024285283928783,0.000722280824881,0.0440695041404106,0.1221257345634495,0.0504550588842728,0.0220421250490224,3.610662935609483e-05,0.0009436211812111,0.0,0.1.1,1350.0,0.3439467990548162,True,1450.0,50.0,8000.0,10.0,475.4586096953854,0.026271545555757,-0.0007682192126971,1.4712276175217434,-0.0002624918141318,1.2307751717150175,,,,,,,,CC1COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)CO1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
052d629a-4ea2-4fdb-bec4-d441b94aaa21,PE425,CH3,,*C(=O)CSCC(=O)OCC(C)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCC(C)OCC(C)O*,PE425,1,wb97m-d3bj,RESP,,,,,,,248.3000000000001,229.26400000000007,-3063103.2231232123,-8.88891380039598,1.4446732014217565,3.0682437806647247,2.227934027544037,-2.084108410722484,0.3269892947100447,22.86884862651813,23.55490337570317,22.89618129276096,22.15546121109025,1.1407421952728445,1.180894516103768,-1.492962434565781,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7727.369999999969/7727.369999999969/7727.369999999969/7727.369999999969/7727.369999999969/7727.369999999969/7727.369999999969/7727.369999999969/7727.369999999969/7727.369999999969,7727.369999999969,7727.369999999968,1.0,1.19452142615,20.28300714000001,0.0942569362023922,1.3038210309126048e-12,3238.772140998518,2996.001372590998,2.737299890109643e-10,2.531975172231779e-10,3653898013.645626,3949949855.4834447,0.0005139540063753,0.0001713180021251,26.686605618476868,1.8913776175513533,3.043766484695343,0.0549807644230484,1.4671022006472454,0.2048849451652882,5.29585040466201e-08,0.0074972781565176,-0.007246763465575,0.0706092474207126,0.0574216551025851,0.0617890446318628,0.012453785593186,0.0,0.0023606977259988,0.0,,,,,,,,,,,,,,,,,,,,,,CC1COC(=O)CSCC(=O)OC(C)COC(C)COC(=O)CSCC(=O)OC(C)COC(C)COC(=O)CSCC(=O)OC(C)COC(C)COC(=O)CSCC(=O)OC(C)COC(C)COC(=O)CSCC(=O)OC(C)COC(C)COC(=O)CSCC(=O)OC(C)COC(C)COC(=O)CSCC(=O)OC(C)COC(C)COC(=O)CSCC(=O)OC(C)COC(C)COC(=O)CSCC(=O)OC(C)COC(C)COC(=O)CSCC(=O)OC(C)CO1,9,False,False,False,False,False,False,True,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
57885f71-089b-4286-8e21-5d09c51695da,PE428,CH3,,*C(=O)c(ccc1)cc1C(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCC(CC)(CC)CO*,PE428,1,wb97m-d3bj,RESP,,,,,,,262.30499999999995,256.04800000000006,-2323654.3113088985,-10.04085650901679,-0.1026428229931927,2.864364596692364,-1.7776820683389831,1.9493696040991275,-1.115521919688294,28.54239497057409,34.78955311424758,29.14415604105782,21.69347575641688,-2.3403799937589387,0.4475889296474803,-4.234522143263009,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987/7112.304999999987,7112.304999999988,7112.304999999986,0.9999999999999998,1.09750789395,18.69993341,0.0913342856920349,3.377022745801124e-13,3157.295626336178,3046.164202748392,3.0047949059898737e-10,2.899009330505382e-10,3328230230.4483547,3449641831.179443,0.0003492998343018,0.0001164332781006,19.41351715564728,1.2772748638806974,2.570672742186537,0.073535583437015,1.5143968694849577,0.2022893834138197,5.8378131438860224e-08,0.0061845748036334,0.00606200891793,0.0598547424500397,0.057993304489587,0.0538226707524837,0.0189076233999408,0.0002311545517826,-0.0007666959515778,0.0,0.1.1,1400.0,0.4799926916416228,True,1300.0,50.0,8000.0,10.0,516.3015969113343,0.0244042589724938,-0.0007506072250797,1.4000132388714523,-0.000271329281901,1.152561271443877,,,,,,,,CCC1(CC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CC)COC(=O)c2cccc(c2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
4abcb605-81f7-45fc-98c7-56e6d413f677,PE431,CH3,,*C(=O)C(CC1)CCC1C(=O)OCCSCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCCSCCO*,PE431,1,wb97m-d3bj,RESP,,,,,,,258.33900000000006,243.3280000000001,-3068929.5344156283,-9.240049931366318,1.6654156045896462,4.669248074092513,-0.1589635733577884,-4.361285867015782,1.6600583561822029,25.285360309336564,28.293066909819505,24.33981809804288,23.223195920147308,0.1988688700617017,0.0567843613602571,-0.0755551068945296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7263.561999999973/7263.561999999973/7263.561999999973/7263.561999999973/7263.561999999973/7263.561999999973/7263.561999999973/7263.561999999973/7263.561999999973/7263.561999999973,7263.561999999973,7263.561999999971,0.9999999999999996,1.1682683588999998,20.512001455,0.098927776934871,3.1852832268058773e-13,3018.116035151061,2953.897531867964,2.1037686125076566e-10,2.0588616840643663e-10,4758248700.71845,4861294121.116336,0.000228971915189,7.632397172969878e-05,22.99420811271668,1.7121318499767106,2.92824331494163,0.0519728572213584,1.488660963740542,0.1955237607370449,5.545248265682735e-08,0.0087447925225146,0.001370631003288,0.0470383011236894,0.0580725681952249,0.0729363198561501,0.0075709474664829,0.0,-0.0002097994303052,0.0,0.1.1,1350.0,0.4527605246730986,True,1350.0,50.0,8000.0,10.0,410.0137794326039,0.0242725187201472,-0.0007523205069031,1.429680487188532,-0.0002381273541724,1.2188542092790275,,,,,,,,O=C1OCCSCCOC(=O)C2CCC(CC2)C(=O)OCCSCCOC(=O)C2CCC(CC2)C(=O)OCCSCCOC(=O)C2CCC(CC2)C(=O)OCCSCCOC(=O)C2CCC(CC2)C(=O)OCCSCCOC(=O)C2CCC(CC2)C(=O)OCCSCCOC(=O)C2CCC(CC2)C(=O)OCCSCCOC(=O)C2CCC(CC2)C(=O)OCCSCCOC(=O)C2CCC(CC2)C(=O)OCCSCCOC(=O)C2CCC(CC2)C(=O)OCCSCCOC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
e07e54b3-3b59-4eb0-bc49-72cbd4d003ca,PE432,CH3,,*C(=O)CCCC(=O)OCCSCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OCCSCCO*,PE432,1,wb97m-d3bj,RESP,,,,,,,218.2740000000001,203.39200000000005,-2762254.9910911066,-8.818533330549547,1.5103091668967323,2.597242391439004,1.1701938538846963,-1.9548185245582808,1.2469959583984482,20.369683060087624,21.042186355317327,20.649426434029813,19.41743639091573,-0.3510018556025862,-0.4536670967124891,-0.3028549218204915,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7669.659999999972/7669.659999999972/7669.659999999972/7669.659999999972/7669.659999999972/7669.659999999972/7669.659999999972/7669.659999999972/7669.659999999972/7669.659999999972,7669.659999999972,7669.659999999972,1.0,1.1990871477,21.334758130000008,0.0995914502349756,1.2861805009676173e-12,3007.0342815318472,2838.8176678633818,2.8749370524593865e-10,2.714278773205101e-10,3480247242.27858,3686864128.958147,0.000438926625335,0.0001463088751116,35.923779567718505,2.467276934848372,3.6471512513467776,0.0299542567248972,1.4764397436056798,0.2191629692476064,6.078242856357865e-08,0.0167938773242612,-0.0082899468366743,0.0761988646643469,0.0695915668730063,0.0526195960575896,0.0110557880958759,0.0,0.0011932230692006,0.0,0.1.1,1300.0,0.3584255417715283,True,1450.0,50.0,8000.0,10.0,313.39888721152045,0.0227083389075922,-0.0007886107965066,1.429193523280775,-0.0002499193867213,1.2603682349036376,,,,,,,,O=C1CCCC(=O)OCCSCCOC(=O)CCCC(=O)OCCSCCOC(=O)CCCC(=O)OCCSCCOC(=O)CCCC(=O)OCCSCCOC(=O)CCCC(=O)OCCSCCOC(=O)CCCC(=O)OCCSCCOC(=O)CCCC(=O)OCCSCCOC(=O)CCCC(=O)OCCSCCOC(=O)CCCC(=O)OCCSCCOC(=O)CCCC(=O)OCCSCCO1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
9372d8ba-f7ca-4326-ab3b-6694462ff4c8,PE433,CH3,,*C(=O)CSCC(=O)OCCSCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCCSCCO*,PE433,1,wb97m-d3bj,RESP,,,,,,,236.31400000000008,206.32000000000005,-3704565.837854512,-8.943318980415688,0.8888724785248127,2.140941597494808,-2.031093357580306,0.5111746086681203,0.4438369251535669,22.008858937901056,24.566709265818105,20.71013391707441,20.749733630810645,1.5104927928075471,-0.8156467764492695,-0.6103602690306289,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,38,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971/9010.001999999971,9010.001999999971,9010.001999999971,0.9999999999999998,1.30388475765,22.791438299999992,0.096591030767998,6.931036554270273e-13,2478.195921024884,2344.9864697774224,2.341822864609538e-10,2.2158322079439743e-10,4272363026.760838,4514807640.810611,0.0003682168615989,0.0001227389538663,35.56950423049927,2.871593484544717,4.196404498575201,0.0442545275952842,1.5247330959976189,0.2092979025398655,6.477240606087379e-08,0.0081391986176011,-0.0122507462238863,0.0667628846459371,0.0594636796218327,0.0755309767165131,0.0100930894739667,0.0,0.0015588196879009,0.0,0.1.1,1450.0,0.3588813627199749,True,1550.0,50.0,8000.0,10.0,342.66986086290285,0.0349585051316158,-0.0008018493989053,1.5570407506385835,-0.0002512442397222,1.3683649573508934,,,,,,,,O=C1CSCC(=O)OCCSCCOC(=O)CSCC(=O)OCCSCCOC(=O)CSCC(=O)OCCSCCOC(=O)CSCC(=O)OCCSCCOC(=O)CSCC(=O)OCCSCCOC(=O)CSCC(=O)OCCSCCOC(=O)CSCC(=O)OCCSCCOC(=O)CSCC(=O)OCCSCCOC(=O)CSCC(=O)OCCSCCOC(=O)CSCC(=O)OCCSCCO1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
cfc24e56-b7ac-4d89-8949-57736a14bfbd,PE439,CH3,,*C(=O)CCC(=O)OCCSCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OCCSCCO*,PE439,1,wb97m-d3bj,RESP,,,,,,,204.24700000000007,187.75200000000004,-2658974.9454590874,-9.17920691144002,1.5610655491901626,1.4113514016885846,0.8604182195780141,-0.4819692139199757,1.0096033593941205,19.17006399256833,22.717145647356737,18.419018780298188,16.374027550050062,0.6515467680134519,-1.522982669878549,1.5815595523442594,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973/8199.949999999973,8199.949999999972,8199.949999999975,1.0000000000000004,1.2335329141,21.91864334999997,0.0982939861528766,1.0415706465294989e-12,2850.047683408907,2765.388391434367,2.5506057487948767e-10,2.4749252635254744e-10,3921503980.239997,4041680574.261084,0.000297566909538,9.918896984601376e-05,33.39312042236328,2.259985124173117,3.4975762260495764,0.0380538714875405,1.495857981854046,0.2378610976821828,6.765821728165754e-08,0.0098418591328576,-0.0024370630982115,0.0731499029248626,0.0703410574606863,0.0720441428206962,0.0117093229432363,0.0,0.0032118754980552,0.0,0.1.1,1350.0,0.4407030461599527,True,1350.0,50.0,8000.0,10.0,358.79853879394125,0.0270783233345097,-0.0008272938855451,1.4968799977956946,-0.0002677326053441,1.2961102280938883,,,,,,,,O=C1CCC(=O)OCCSCCOC(=O)CCC(=O)OCCSCCOC(=O)CCC(=O)OCCSCCOC(=O)CCC(=O)OCCSCCOC(=O)CCC(=O)OCCSCCOC(=O)CCC(=O)OCCSCCOC(=O)CCC(=O)OCCSCCOC(=O)CCC(=O)OCCSCCOC(=O)CCC(=O)OCCSCCOC(=O)CCC(=O)OCCSCCO1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
442f570d-1de5-4ee2-a308-8334dc4b6f21,PE440,CH3,,*C(=O)CCCCCCCC(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,[ERROR: The system is partially oriented.],3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,,True,False,False,*C(=O)CCCCCCCC(=O)OCC(COC(CCCC1)C1OC)O*,PE440,1,wb97m-d3bj,RESP,,,,,,,356.4589999999995,359.4160000000001,-3141366.671920382,-9.655105484895314,1.7012403885317655,2.515868058472122,2.4034133941369,0.7414567605456628,-0.0586346038168854,36.020801301980335,41.623214807088665,33.49141286687092,32.94777623198144,-0.0979012128820365,0.5049669769719674,0.8796544212292845,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957/6089.872999999957,6089.872999999957,6089.872999999957,1.0,1.04922378395,18.204550800000007,0.0975921814180452,1.6182453659008992e-12,3641.6650478673055,3481.198255684571,3.0614604510201007e-10,2.9266075480936837e-10,3266589909.0337944,3417066068.0254903,0.000414120249751,0.0001380400832503,14.3159817070961,1.390394023214374,2.4857079920922,0.1063026968489781,1.447519937298905,,,,,,,,,,,,0.1.1,1200.0,0.4660623343281742,True,1150.0,50.0,8000.0,10.0,391.3460714138599,0.0254382510674734,-0.0007846470483322,1.3196587731571334,-0.0002445232198494,1.1082834348033763,,,,,,,,COC1CCCCC1OCC1COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
febfc1b3-cf73-4ef5-b75f-7da745169951,PE441,CH3,,*C(=O)CCCCCCCCC(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)OCC(COC(CCCC1)C1OC)O*,PE441,1,wb97m-d3bj,RESP,,,,,,,370.4859999999995,376.65600000000006,-3244632.574242431,-9.191213007171052,1.714961367459813,5.163801919223746,4.7846686105196365,-1.793861050168845,-0.7442170927720382,37.788350190706026,42.400359524611694,35.186985381588904,35.77770566591748,-0.7834879210751939,0.2832028193005262,2.4589878111207084,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,1028/1028/1028/1028/1028/1028/1028/1028/1028/1028,1028.0,0.0,6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585/6328.3319999999585,6328.331999999959,6328.331999999959,1.0,1.04703137645,18.58834742500001,0.0973794299503094,7.090227042140886e-13,3581.030467504059,3438.840763883937,2.8123557381786434e-10,2.700845284149305e-10,3556246398.539161,3703346779.9266186,0.0003732194213223,0.0001244064737741,25.927682022094725,1.4797706130893962,2.585941964931771,0.0572362704800499,1.4512654312159352,0.2358459577794698,6.290145982879384e-08,0.0095752169979782,0.0023170099295855,0.064781244655877,0.0759239455086088,0.0773607357204935,0.0058069188400987,0.0,8.088612682772425e-05,0.0,0.1.1,1150.0,0.3737014885840816,True,1250.0,50.0,8000.0,10.0,376.2061598030947,0.0118982026421591,-0.0007148443942772,1.2655798226306096,-0.0003130002701145,1.1144035878399152,,,,,,,,COC1CCCCC1OCC1COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCCCCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
d5bb375a-a88d-4217-9bab-8424b8a4db75,PE442,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(COC(CCCC1)C1OC)O*,PE442,1,wb97m-d3bj,RESP,,,,,,,340.41599999999954,332.2080000000001,-3034957.2080537486,-9.19411461055498,1.373876139862208,5.306872425150773,4.846448138274695,2.159932654463077,0.0976028074569001,33.347324488384366,38.09175792318685,31.467835363355785,30.48238017861048,-0.6777636363368192,-0.39459408256749,2.016620094527582,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,6497.973999999966/6497.973999999966/6497.973999999966/6497.973999999966/6497.973999999966/6497.973999999966/6497.973999999966/6497.973999999966/6497.973999999966/6497.973999999966,6497.973999999966,6497.973999999965,1.0,1.082447051,17.947513644999997,0.09254170795719,1.3403795628613769e-12,3632.108282916829,3475.519380810191,2.7898070065303616e-10,2.66920420332642e-10,3585885170.2366886,3747284188.095489,0.0003966177741503,0.0001322059247167,19.43123666477204,1.3878683829953355,2.4833399834069,0.0466057905907143,1.4475743851048084,0.2215468177162401,5.635079754883103e-08,0.0139909853817203,0.009139466161636,0.0548556866586289,0.0642680782480936,0.0738280641081253,0.0052618778232751,0.0,0.0002026593347606,0.0,0.1.1,1300.0,0.4351232471461919,True,1350.0,50.0,8000.0,10.0,406.0942939758977,0.0276991032126099,-0.0007024574367424,1.3303826667925749,-0.0002271454021184,1.1373611616736774,,,,,,,,COC1CCCCC1OCC1COC(=O)C2CCC(CC2)C(=O)OC(COC2CCCCC2OC)COC(=O)C2CCC(CC2)C(=O)OC(COC2CCCCC2OC)COC(=O)C2CCC(CC2)C(=O)OC(COC2CCCCC2OC)COC(=O)C2CCC(CC2)C(=O)OC(COC2CCCCC2OC)COC(=O)C2CCC(CC2)C(=O)OC(COC2CCCCC2OC)COC(=O)C2CCC(CC2)C(=O)OC(COC2CCCCC2OC)COC(=O)C2CCC(CC2)C(=O)OC(COC2CCCCC2OC)COC(=O)C2CCC(CC2)C(=O)OC(COC2CCCCC2OC)COC(=O)C2CCC(CC2)C(=O)OC(COC2CCCCC2OC)COC(=O)C2CCC(CC2)C(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
e3c76d50-6068-46b7-b026-f5423d39ddf7,PE443,CH3,,*C(=O)CCCC(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OCC(COC(CCCC1)C1OC)O*,PE443,1,wb97m-d3bj,RESP,,,,,,,300.35099999999954,292.5280000000001,-2728276.372003539,-9.425655956665343,1.7971456131749124,2.2297456330916465,-1.8341947652308592,-0.2934454350617874,-1.2334443352386757,29.13730071641756,33.798508487684,27.8321373139432,25.78125634762545,1.6214635990591408,-0.3291258569067411,-1.3852068908815869,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999961/6637.791999999961/6637.791999999961/6637.791999999961/6637.791999999961/6637.791999999961/6637.791999999961/6637.791999999961/6637.791999999961/6637.791999999961,6637.79199999996,6637.791999999963,1.0000000000000004,1.1186797738999998,15.626561289999998,0.0795516580905882,5.38817872790556e-13,3211.8868574836542,3118.342131432425,2.9922111152024336e-10,2.90522425684859e-10,3342324143.280148,3442543967.832445,0.0003222284466583,0.0001074094822194,12.96745068502426,1.4842206905033803,2.615070526790572,0.0615638994607117,1.459743072012055,0.2226734364692361,6.197298104635575e-08,0.0086134991382618,-9.93676754035612e-05,0.0562600785224447,0.0725547300685764,0.0789372354292437,0.0072808239684929,0.0,-0.0008735629823799,0.0,0.1.1,1300.0,0.4713790543979049,True,1250.0,50.0,8000.0,10.0,435.924273405213,0.0123102751025122,-0.0007793944048815,1.373863979070935,-0.0003407506091417,1.1826485011293613,,,,,,,,COC1CCCCC1OCC1COC(=O)CCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCC(=O)OC(COC2CCCCC2OC)COC(=O)CCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
f6261b73-5c33-42fb-8ee4-ec926324c14f,PE445,CH3,,*C(=O)COCCOCC(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COCCOCC(=O)OCC(COC(CCCC1)C1OC)O*,PE445,1,wb97m-d3bj,RESP,,,,,,,346.3759999999996,327.1520000000001,-3226612.374433694,-9.294892356123569,1.2237889434177325,7.435616302583327,-0.0116872227253391,7.302949840604714,1.398276379575763,32.42259549785017,38.03307985295435,32.41166975272383,26.82303688787232,0.4217569538733458,1.2930875259597423,2.926560813428507,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,20,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,6957.5899999999565/6957.5899999999565/6957.5899999999565/6957.5899999999565/6957.5899999999565/6957.5899999999565/6957.5899999999565/6957.5899999999565/6957.5899999999565/6957.5899999999565,6957.589999999956,6957.589999999957,1.0000000000000002,1.1612104277000002,19.583481580000004,0.0969202675001017,1.2359163359801085e-12,4068.698348126939,3396.6427955452555,3.8533131245895903e-10,3.2162715816369737e-10,2596809815.0382247,3110433864.573447,0.0010000363058825,0.0003333454352941,19.80244194984436,1.8488304900960573,2.982139347591681,0.0729565982060987,1.4605851079261432,0.2286522791604716,4.8395960650369293e-08,0.0076388444257137,0.0041880314549975,0.0596334253570473,0.0603416856814838,0.0816798037611413,0.0146353848277787,0.0,0.000535103652309,0.0,0.1.1,1300.0,0.4141343417720171,True,1350.0,50.0,8000.0,10.0,357.6813875403864,0.0308346394038552,-0.0008094498747639,1.4234178752962925,-0.0002583637011268,1.2263046080554745,,,,,,,,COC1CCCCC1OCC1COC(=O)COCCOCC(=O)OC(COC2CCCCC2OC)COC(=O)COCCOCC(=O)OC(COC2CCCCC2OC)COC(=O)COCCOCC(=O)OC(COC2CCCCC2OC)COC(=O)COCCOCC(=O)OC(COC2CCCCC2OC)COC(=O)COCCOCC(=O)OC(COC2CCCCC2OC)COC(=O)COCCOCC(=O)OC(COC2CCCCC2OC)COC(=O)COCCOCC(=O)OC(COC2CCCCC2OC)COC(=O)COCCOCC(=O)OC(COC2CCCCC2OC)COC(=O)COCCOCC(=O)OC(COC2CCCCC2OC)COC(=O)COCCOCC(=O)O1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
73705059-e286-46f5-8c0e-7313a173c3e2,PE446,CH3,,*C(=O)COC(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OCC(COC(CCCC1)C1OC)O*,PE446,1,wb97m-d3bj,RESP,,,,,,,288.2959999999996,267.7440000000001,-2719316.093000607,-9.76035353282674,1.4721119528097135,3.0280986084264256,-2.112400588055267,1.057756651798093,1.894279758513696,26.417503755329715,29.76027183175476,27.379448533566883,22.112790900667505,-2.5618381525705685,-0.1530947572133501,-1.5061415431904688,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,7237.469999999966/7237.469999999966/7237.469999999966/7237.469999999966/7237.469999999966/7237.469999999966/7237.469999999966/7237.469999999966/7237.469999999966/7237.469999999966,7237.469999999967,7237.469999999965,0.9999999999999998,1.16538183305,17.28944682999999,0.0835658879922912,7.55576644739916e-13,3598.062146385312,3463.06101099707,2.4767121414234685e-10,2.383681432260616e-10,4037880831.017679,4195317636.0000353,0.0003599849018141,0.0001199949672713,18.49298113441468,1.392267862072194,2.4983540790811096,0.0906048892897434,1.451236099678104,0.2341369800712864,5.5838418392579536e-08,0.0014870711383455,0.0041373481158387,0.0630950344977073,0.0676523935463051,0.0824266846679466,0.0151674913503187,0.0,0.0001709567548242,0.0,0.1.1,1400.0,0.453794987896644,True,1350.0,50.0,8000.0,10.0,406.75031254064766,0.0431974001650093,-0.0008040304834686,1.4493006622753717,-0.0002424411775082,1.2208740365565018,,,,,,,,COC1CCCCC1OCC1COC(=O)OCC(=O)OC(COC2CCCCC2OC)COC(=O)OCC(=O)OC(COC2CCCCC2OC)COC(=O)OCC(=O)OC(COC2CCCCC2OC)COC(=O)OCC(=O)OC(COC2CCCCC2OC)COC(=O)OCC(=O)OC(COC2CCCCC2OC)COC(=O)OCC(=O)OC(COC2CCCCC2OC)COC(=O)OCC(=O)OC(COC2CCCCC2OC)COC(=O)OCC(=O)OC(COC2CCCCC2OC)COC(=O)OCC(=O)OC(COC2CCCCC2OC)COC(=O)OCC(=O)O1,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
4535a966-53c4-4c3c-b586-28d6c66faeb7,PE449,CH3,,*C(=O)CCC(=O)OCC(COC(CCCC1)C1OC)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OCC(COC(CCCC1)C1OC)O*,PE449,1,wb97m-d3bj,RESP,,,,,,,286.3239999999996,276.05600000000004,-2624998.968241519,-9.322391160032147,1.4941475301515452,1.3702263576705216,0.8883595603927774,-0.7414279322477314,0.7339088390233687,27.2268840510432,30.95058957808567,26.017682410725715,24.71238016431821,-1.823747751707144,-0.1356717594660165,-2.6678750257333186,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6901.845999999967/6901.845999999967/6901.845999999967/6901.845999999967/6901.845999999967/6901.845999999967/6901.845999999967/6901.845999999967/6901.845999999967/6901.845999999967,6901.845999999967,6901.845999999966,1.0,1.12870109995,15.113205319999995,0.0751583822710018,5.919272511241713e-13,3559.3587655607284,3362.21181608888,2.7471768654750964e-10,2.5948072947458037e-10,3641492687.152715,3854329692.8627234,0.0004501027969644,0.0001500342656548,8.776896347999573,1.4654380080610625,2.5792190511209947,0.045561921436753,1.4538848107948346,0.2137906564945125,5.3215482925421775e-08,0.0133047621264637,0.0055862301525301,0.0601795616131509,0.0397623843140753,0.0828530808472052,0.0105432547435262,0.0,0.0015613826975608,0.0,0.1.1,1250.0,0.4400650490422825,True,1250.0,50.0,8000.0,10.0,397.81662136296006,0.0407284793294331,-0.000782922820536,1.3924965596215209,-0.0002709425397017,1.1888222940955393,,,,,,,,COC1CCCCC1OCC1COC(=O)CCC(=O)OC(COC2CCCCC2OC)COC(=O)CCC(=O)OC(COC2CCCCC2OC)COC(=O)CCC(=O)OC(COC2CCCCC2OC)COC(=O)CCC(=O)OC(COC2CCCCC2OC)COC(=O)CCC(=O)OC(COC2CCCCC2OC)COC(=O)CCC(=O)OC(COC2CCCCC2OC)COC(=O)CCC(=O)OC(COC2CCCCC2OC)COC(=O)CCC(=O)OC(COC2CCCCC2OC)COC(=O)CCC(=O)OC(COC2CCCCC2OC)COC(=O)CCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
da0dcdc5-cca4-40e8-8226-38c2d83220d6,PE451,CH3,,*C(=O)C(CC1)CCC1C(=O)OC(CS1)SCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OC(CS1)SCC1O*,PE451,1,wb97m-d3bj,RESP,,,,,,,288.3899999999997,249.4480000000001,-4111405.253383264,-8.73912443201184,0.9582940743536816,3.8585320105762735,-3.847154412335352,-0.1485587391700593,0.2561298602401208,27.08913245399511,28.99227178420293,27.500558092023144,24.774567485759253,0.2976754173206188,-1.4942066315226783,-0.2384266997533623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8393.379999999988/8393.379999999988/8393.379999999988/8393.379999999988/8393.379999999988/8393.379999999988/8393.379999999988/8393.379999999988/8393.379999999988/8393.379999999988,8393.379999999988,8393.379999999988,1.0,1.2015527929,22.18485947,0.0981057699635206,3.921025386966596e-13,2587.2524859632085,2527.602236321945,2.567632983177733e-10,2.508323949338737e-10,3896058374.0191054,3987838942.626977,0.0002472797226866,8.242657422887162e-05,34.593329509735106,1.2689553847309407,2.4630375161590914,0.0387626925789509,1.4812434409738835,0.1886847622013145,6.069531346062665e-08,0.003036615109771,-0.0006110291480766,0.0435049188865325,0.070885099235657,0.0615611761602657,0.0087602198080632,0.0,0.0015477621491014,0.0,0.1.1,1650.0,0.4565441028752238,True,1600.0,50.0,8000.0,10.0,558.1767537481229,0.0334251986554471,-0.0006755658370701,1.4958332427354477,-0.0002188935906738,1.240929410715096,,,,,,,,O=C1OC2CSC(CS2)OC(=O)C2CCC(CC2)C(=O)OC2CSC(CS2)OC(=O)C2CCC(CC2)C(=O)OC2CSC(CS2)OC(=O)C2CCC(CC2)C(=O)OC2CSC(CS2)OC(=O)C2CCC(CC2)C(=O)OC2CSC(CS2)OC(=O)C2CCC(CC2)C(=O)OC2CSC(CS2)OC(=O)C2CCC(CC2)C(=O)OC2CSC(CS2)OC(=O)C2CCC(CC2)C(=O)OC2CSC(CS2)OC(=O)C2CCC(CC2)C(=O)OC2CSC(CS2)OC(=O)C2CCC(CC2)C(=O)OC2CSC(CS2)OC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
7b3180e1-3d8c-4ed4-8a05-e343627a0875,PE454,CH3,,*C(=O)COCCOCC(=O)OC(CS1)SCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COCCOCC(=O)OC(CS1)SCC1O*,PE454,1,wb97m-d3bj,RESP,,,,,,,294.34999999999974,246.8400000000001,-4303041.671343784,-9.105325916480837,1.5777666616887909,4.017385150586026,2.77070528596824,-2.792850767700113,0.8139780438154639,26.297242552411888,30.214497645141144,24.313328970625363,24.36390104146915,-0.2839007965811684,-1.454250562096974,-0.8970654413288226,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,9154.919999999971/9154.919999999971/9154.919999999971/9154.919999999971/9154.919999999971/9154.919999999971/9154.919999999971/9154.919999999971/9154.919999999971/9154.919999999971,9154.919999999973,9154.919999999973,1.0,1.33620701155,23.17211185499999,0.0972686490535814,1.28438907573062e-13,2511.475359092932,2404.89418047223,2.1594958388625037e-10,2.0678044602288914e-10,4638327032.373511,4843751071.895919,0.0003199043180309,0.0001066347726769,36.8047550201416,1.7566275086951348,3.049294371160101,0.0453778636725044,1.5141554948105451,0.205385568238945,6.12022313293089e-08,0.0037808276752873,0.0074740715251415,0.0574894602970609,0.050950899541039,0.0747402893750299,0.0089575181161315,0.0,0.0019925017092546,0.0,0.1.1,1550.0,0.4591836139830476,True,1500.0,50.0,8000.0,10.0,443.5621232158304,0.0368817427927986,-0.000806908882364,1.6447699107131135,-0.0002290264813402,1.3884431659459222,,,,,,,,O=C1COCCOCC(=O)OC2CSC(CS2)OC(=O)COCCOCC(=O)OC2CSC(CS2)OC(=O)COCCOCC(=O)OC2CSC(CS2)OC(=O)COCCOCC(=O)OC2CSC(CS2)OC(=O)COCCOCC(=O)OC2CSC(CS2)OC(=O)COCCOCC(=O)OC2CSC(CS2)OC(=O)COCCOCC(=O)OC2CSC(CS2)OC(=O)COCCOCC(=O)OC2CSC(CS2)OC(=O)COCCOCC(=O)OC2CSC(CS2)OC(=O)COCCOCC(=O)OC2CSC(CS2)O1,9,False,False,False,False,False,False,True,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
4f1c893c-5de5-4b56-92b3-e9e0e9814c1a,PE456,CH3,,*C(=O)c(ccc1)cc1C(=O)OC(CS1)SCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OC(CS1)SCC1O*,PE456,1,wb97m-d3bj,RESP,,,,,,,282.3419999999998,233.34400000000005,-4101880.2525630095,-9.168100099905066,-0.2193703973039697,2.4683090528900244,1.4359501960467451,0.9328532101203092,-1.777746186445185,28.992451362641912,40.24935587330753,25.108301083229986,21.61969713138822,0.3088025855678726,-0.2541943677378685,-3.8053399066012608,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015/9912.040000000015,9912.040000000014,9912.040000000015,1.0000000000000004,1.29242605035,23.908471805,0.0956872316192254,7.202924462840052e-14,2229.230128734164,2192.20501694508,2.4150550886937416e-10,2.374941716828758e-10,4140936746.483072,4210894017.515309,0.0001961367413771,6.537891379237027e-05,37.37388253593445,1.3417675932971624,2.8515285377036568,0.0295448370422308,1.5842225047026994,0.1606011404851795,5.5742702195097545e-08,0.0084073504026179,0.0111733323502743,0.049757552289599,0.0329752654603934,0.0449587730974532,0.0127343697815801,0.0001107677640068,0.0004837293392544,0.0,0.1.1,1700.0,0.4834542378016716,True,1600.0,50.0,8000.0,10.0,631.5469290525532,0.0403434422753963,-0.0008397974599805,1.7355808882944337,-0.0002343942572829,1.3532403547921874,,,,,,,,O=C1OC2CSC(CS2)OC(=O)c2cccc(c2)C(=O)OC2CSC(CS2)OC(=O)c2cccc(c2)C(=O)OC2CSC(CS2)OC(=O)c2cccc(c2)C(=O)OC2CSC(CS2)OC(=O)c2cccc(c2)C(=O)OC2CSC(CS2)OC(=O)c2cccc(c2)C(=O)OC2CSC(CS2)OC(=O)c2cccc(c2)C(=O)OC2CSC(CS2)OC(=O)c2cccc(c2)C(=O)OC2CSC(CS2)OC(=O)c2cccc(c2)C(=O)OC2CSC(CS2)OC(=O)c2cccc(c2)C(=O)OC2CSC(CS2)OC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
4c28e54f-7865-4648-82bc-37ac676853a7,PE459,CH3,,*C(=O)CCC(=O)OC(CS1)SCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCC(=O)OC(CS1)SCC1O*,PE459,1,wb97m-d3bj,RESP,,,,,,,234.2980000000001,194.50400000000005,-3701447.196591576,-8.829083564865801,0.9853948188611584,3.5536860200279063,3.3814047933207263,0.0388320129328654,1.0923726595905714,20.90410609378789,22.3050317276422,21.310401884388423,19.09688466933306,-1.4350308963095648,-0.3388668385891004,-0.5667590141817562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,41,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,9636.287999999979/9636.287999999979/9636.287999999979/9636.287999999979/9636.287999999979/9636.287999999979/9636.287999999979/9636.287999999979/9636.287999999979/9636.287999999979,9636.287999999977,9636.28799999998,1.0000000000000004,1.3226836104,21.97916479000001,0.0894675042079604,7.306105068750098e-14,2340.110479238452,2286.308852999904,2.1364629631614627e-10,2.0873474205149783e-10,4680732184.244315,4790871960.283756,0.0002250701515849,7.502338386164168e-05,29.01363570213318,1.4813231918885197,2.7529171964725947,0.0803098819278435,1.5071808135005151,0.1915642706614578,6.189024143547505e-08,0.0051148887347534,0.0004012850380344,0.0424124660549112,0.0613155385735919,0.0726832950517432,0.0078549303438412,0.0,0.0017818668645822,0.0,0.1.1,1600.0,0.4689541595438096,True,1550.0,50.0,8000.0,10.0,514.4615188197236,0.0383890214593776,-0.0007887130586307,1.6609181438872638,-0.0002273906649687,1.3721393726963598,,,,,,,,O=C1CCC(=O)OC2CSC(CS2)OC(=O)CCC(=O)OC2CSC(CS2)OC(=O)CCC(=O)OC2CSC(CS2)OC(=O)CCC(=O)OC2CSC(CS2)OC(=O)CCC(=O)OC2CSC(CS2)OC(=O)CCC(=O)OC2CSC(CS2)OC(=O)CCC(=O)OC2CSC(CS2)OC(=O)CCC(=O)OC2CSC(CS2)OC(=O)CCC(=O)OC2CSC(CS2)OC(=O)CCC(=O)OC2CSC(CS2)O1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
cd84b507-fe9e-48d3-ab7d-331041a8453e,PE460,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OC(C)COC(C)COC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OC(C)COC(C)COC(C)CO*,PE460,1,wb97m-d3bj,RESP,,,,,,,373.4049999999997,347.36000000000007,-3371091.2712993724,-9.07042471419144,-0.5476152701972625,5.374057144987384,4.84073858519029,-2.3244314486299995,0.2115622557539564,39.24083423451143,42.23214549131595,37.44804670391488,38.04231050830344,-5.8799158386150125,-6.066432321804758,-3.5447025442599247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,20,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,7498.169999999987/7498.169999999987/7498.169999999987/7498.169999999987/7498.169999999987/7498.169999999987/7498.169999999987/7498.169999999987/7498.169999999987/7498.169999999987,7498.169999999986,7498.169999999989,1.0000000000000004,1.1599188432,18.15448315,0.0859034724798154,5.45666034988641e-13,3148.688984126796,3084.27305117068,2.525308722759702e-10,2.4736433065812037e-10,3960493833.370196,4043203923.6703873,0.0002507244363717,8.357481212391981e-05,17.614381304740906,1.3116478655492867,2.6436896795789915,0.0710876067638454,1.5271024242105389,0.2013511303169236,5.5131105796022654e-08,0.0028116574077439,0.0016493370873664,0.0532246719826398,0.0691079108854353,0.0586613019970233,0.0157741009379688,0.0001229452840721,-7.95265326454885e-07,0.0,0.1.1,1300.0,0.4824902197117715,True,1250.0,50.0,8000.0,10.0,465.1494652795212,0.0179896627375588,-0.000826898970394,1.4728364489651542,-0.000311007153633,1.2328696462566582,,,,,,,,CC1COC(=O)c2cc(c3ccccc3n2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC(C)COC(C)COC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC(C)COC(C)CO1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
f6c1f4d9-a43b-48ef-b391-8f5617bf235d,PE461,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,PE461,1,wb97m-d3bj,RESP,,,,,,,421.5369999999997,406.9120000000001,-3589308.888216648,-9.176055314735676,-0.6954119671258302,3.163058785052253,-2.635798479126389,0.9477379118642472,1.4694557174499836,48.02031780857556,60.04172880223344,37.160621557307785,46.858603066185424,3.707623230050501,-5.017933395466365,2.501649374597833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,16,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,6774.661999999984/6774.661999999984/6774.661999999984/6774.661999999984/6774.661999999984/6774.661999999984/6774.661999999984/6774.661999999984/6774.661999999984/6774.661999999984,6774.661999999984,6774.661999999984,1.0,1.03994462315,19.14532115499998,0.096278668708006,1.0941784347220389e-13,3297.465599296362,3237.768287993474,2.924584323537737e-10,2.8715939380266776e-10,3419497863.2966576,3482515054.788328,0.0002456360876321,8.187869587738716e-05,30.894910118103027,1.1780992098623024,2.456724578878448,0.0986362230231679,1.509511632620347,0.1923898381727888,5.610371788129684e-08,0.011275543571201,0.0044420612515164,0.0578299505259739,0.0412351805686446,0.0627892550662251,0.0134087379876088,0.0001105162711543,0.0012985929304643,0.0,0.1.1,1450.0,0.4061320620552437,True,1500.0,50.0,8000.0,10.0,578.9698528457401,0.0339198880216595,-0.0006211959629168,1.3436682460320906,-0.0001888457943973,1.0933505325865065,,,,,,,,CC1(C)C2CCC(CC2)OC(=O)c2cc(c3ccccc3n2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2cc(c3ccccc3n2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2cc(c3ccccc3n2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2cc(c3ccccc3n2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2cc(c3ccccc3n2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2cc(c3ccccc3n2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2cc(c3ccccc3n2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2cc(c3ccccc3n2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2cc(c3ccccc3n2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2cc(c3ccccc3n2)C(=O)OC2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
08fda2f7-963b-4f8a-b16a-7268eece9220,PE462,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OC(CC1)CCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OC(CC1)CCC1O*,PE462,1,wb97m-d3bj,RESP,,,,,,,297.3099999999997,268.47200000000004,-2662997.2790686474,-9.13030848563421,-0.6525199287689492,1.8059951218372607,-0.276971966177756,-0.953210591340605,1.5087393673553111,32.85262581958212,39.05894608806623,21.703541272429707,37.79539009825044,-3.891172771972172,-4.975325991331284,-0.47036832740553,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,8057.440000000011/8057.440000000011/8057.440000000011/8057.440000000011/8057.440000000011/8057.440000000011/8057.440000000011/8057.440000000011/8057.440000000011/8057.440000000011,8057.440000000012,8057.44000000001,0.9999999999999996,1.1650372695000002,22.20941554500001,0.1006511825637406,4.291398521192338e-13,2936.5235508236888,2916.4370517270845,3.358840814447939e-10,3.3358700298093405e-10,2978086111.5687623,2998607535.5380387,0.0001610164856836,5.36721618945591e-05,32.611729596138,1.3181755622482696,2.7609289727258863,0.0377985974558693,1.5629310319005176,0.1980198161791731,5.7880909427146944e-08,7.318582471247507e-05,-0.0004600697816906,0.0370316108417736,0.0766836704250271,0.0578331627587113,0.025462882154285,0.0001364276919907,0.0012589462643632,0.0,0.1.1,1500.0,0.4475111755574086,True,1500.0,50.0,8000.0,10.0,586.4676031713162,0.025269047821076,-0.00075616017983,1.5298652248156837,-0.000213463580974,1.211591251235378,,,,,,,,O=C1OC2CCC(CC2)OC(=O)c2cc(nc3ccccc23)C(=O)OC2CCC(CC2)OC(=O)c2cc(nc3ccccc23)C(=O)OC2CCC(CC2)OC(=O)c2cc(nc3ccccc23)C(=O)OC2CCC(CC2)OC(=O)c2cc(nc3ccccc23)C(=O)OC2CCC(CC2)OC(=O)c2cc(nc3ccccc23)C(=O)OC2CCC(CC2)OC(=O)c2cc(nc3ccccc23)C(=O)OC2CCC(CC2)OC(=O)c2cc(nc3ccccc23)C(=O)OC2CCC(CC2)OC(=O)c2cc(nc3ccccc23)C(=O)OC2CCC(CC2)OC(=O)c2cc(nc3ccccc23)C(=O)OC2CCC(CC2)OC(=O)c2cc1nc1ccccc21,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
70cec42e-8725-4a07-8198-aa3f4fc86dd9,PE463,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(C)(C)C(C(C)C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(C)(C)C(C(C)C)O*,PE463,1,wb97m-d3bj,RESP,,,,,,,327.37999999999965,312.36000000000007,-2872679.099057711,-9.212650393107635,-0.7350998128621049,1.8073928813933635,1.6306554860379543,-0.6474520196490073,0.4340939942203176,37.1825299227386,46.27995784302061,35.60389966577515,29.66373225942006,-1.475212755478713,4.307899498815074,-6.425109038266068,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994,7232.429999999995,7232.429999999994,1.0,1.09956171865,16.959377210000003,0.0820048156190713,6.129489241812192e-13,3116.1896107375687,3050.940132050289,3.2381448367949416e-10,3.1702349523761633e-10,3088661672.0482607,3154696738.023319,0.0002780882831185,9.269609437284534e-05,10.04390458869934,1.3399849246873377,2.719710961646177,0.0289926750204451,1.5426360675670847,0.1836917368461133,5.361004031075623e-08,0.011371772184997,0.0125176304284907,0.0492418418749426,0.0412770911669236,0.0553261832991025,0.0135336196255544,4.322152756742819e-05,0.0003803767385349,0.0,0.1.1,1300.0,0.4281746447806946,True,1300.0,50.0,8000.0,10.0,592.7628734023182,0.019521223194774,-0.0007621307215288,1.4348312321782193,-0.0003084839153001,1.1659262478083152,,,,,,,,CC(C)C1OC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cc(c3ccccc3n2)C(=O)OCC1(C)C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
e6c3ac02-cbc3-4b42-a3c8-f0b3f8139cf3,PE464,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(C)(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(C)(C)CO*,PE464,1,wb97m-d3bj,RESP,,,,,,,285.2989999999997,263.02400000000006,-2562851.285709619,-9.24001864940374,-0.7830743753213333,2.142161722660477,0.9484558347106808,0.5628021121699807,1.8364482454379103,31.982012892458062,38.69072098230632,26.192638335464867,31.06267935960301,3.5576252078890724,2.6933416149475145,8.411811838876506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009,8018.442000000008,8018.442000000011,1.0000000000000004,1.15401030785,19.47323462,0.0885083207631233,8.279223971705496e-13,3032.5574533539057,3031.6018515033093,4.1685108297051406e-10,4.167260742854811e-10,2404639088.250853,2405425587.7320995,1.6055834483411335e-05,5.351944827803778e-06,15.04861857032776,1.3763265861734668,2.8295343124854164,0.0520960010120513,1.5662719196588917,0.1869613418655075,5.3423592720349374e-08,0.011071547019424,0.0139737131381522,0.0520848743485019,0.0441378238087585,0.0427331009688371,0.023200763953729,7.592840046049301e-05,-0.000316409772356,0.0,0.1.1,1400.0,0.4800839296882433,True,1350.0,50.0,8000.0,10.0,526.4672646188593,0.032913181339326,-0.0007778850692231,1.4997850142077165,-0.0002619911692729,1.2281837638673383,,,,,,,,CC1(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
014d9195-7d01-4e35-92ce-e5731c3371ad,PE465,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(C)CO*,PE465,1,wb97m-d3bj,RESP,,,,,,,271.2719999999997,245.78400000000005,-2459568.415411146,-9.206088425201694,-0.747339655956361,2.420863372037373,0.3693096594869151,2.370683679168513,-0.3225658611909547,30.11905684993511,34.03393523378729,30.90101048035667,25.42222483566137,1.4808836875955391,6.443786463471021,-6.513922989786728,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,30,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,8168.230000000011/8168.230000000011/8168.230000000011/8168.230000000011/8168.230000000011/8168.230000000011/8168.230000000011/8168.230000000011/8168.230000000011/8168.230000000011,8168.230000000012,8168.230000000011,1.0,1.20412294695,20.229326290000024,0.0909294668315808,2.1339044426566769e-13,2741.757042825995,2696.373200889021,2.404169678991287e-10,2.3643903763495676e-10,4159721724.625223,4229770446.731791,0.0002090262801749,6.967542672498011e-05,27.35056749343872,1.3089822096853343,2.835548289104004,0.0834717237070256,1.5895175618465716,0.1966223213559108,5.9557028142744e-08,0.0042306137881879,0.008800068522145,0.0446789822637906,0.0644940076172872,0.0577188815055402,0.01566681297085,-7.671668034571775e-05,0.0011096713684553,0.0,0.1.1,1400.0,0.4258584067524542,True,1400.0,50.0,8000.0,10.0,527.1181664517433,0.0267211014776583,-0.0008039926589418,1.553927863605837,-0.0002482526154282,1.2609871908451362,,,,,,,,CC1COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(C)COC(=O)c2cc(c3ccccc3n2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
5a48cc34-69c8-4e93-a3d8-358c42dbecff,PE466,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(C)O*,PE466,1,wb97m-d3bj,RESP,,,,,,,257.245,229.57600000000005,-2356301.9033557125,-9.26135749711968,-0.8078364354032423,2.874891500345282,-0.6512354773606691,-2.394006199793338,1.452455784915819,28.457623049511607,33.270082839186855,32.62445421747931,19.47833209186866,3.26313921622362,1.5606568959544715,-6.241887277405703,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017,8519.155000000017,8519.155000000019,1.0000000000000002,1.2220519066000002,18.44961410000001,0.0808629115903642,6.187524970087729e-14,2746.482868551787,2631.9080095514864,3.40232599728375e-10,3.2602293547284717e-10,2942169186.9505267,3070100659.454429,0.000398250852488,0.0001327502841626,17.945391757965087,1.3214747248448384,2.873970332930416,0.0257657041525298,1.5976531563783103,0.2069934873585494,6.167229841586085e-08,0.0066574789313774,0.0048420168733756,0.053489264278603,0.0581386240671605,0.0541240501555417,0.0285347907131088,0.0002962791235769,0.0009109832158051,0.0,,,,,,,,,,,,,,,,,,,,,,CC1COC(=O)c2cc(nc3ccccc23)C(=O)OC(C)COC(=O)c2cc(nc3ccccc23)C(=O)OC(C)COC(=O)c2cc(nc3ccccc23)C(=O)OC(C)COC(=O)c2cc(nc3ccccc23)C(=O)OC(C)COC(=O)c2cc(nc3ccccc23)C(=O)OC(C)COC(=O)c2cc(nc3ccccc23)C(=O)OC(C)COC(=O)c2cc(nc3ccccc23)C(=O)OC(C)COC(=O)c2cc(nc3ccccc23)C(=O)OC(C)COC(=O)c2cc(nc3ccccc23)C(=O)OC(C)COC(=O)c2cc(nc3ccccc23)C(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
74831b2d-f4b0-44d3-b715-94fab2636d6c,PE467,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE467,1,wb97m-d3bj,RESP,,,,,,,377.4399999999997,348.5520000000001,-3276280.7782563744,-9.195095677871336,-0.715435511650779,2.801456230880714,2.2732704785436906,-1.6369449715383193,0.0284518027113677,42.02223016716752,53.3847311109079,40.79907730414112,31.882882086453524,-0.7632426795286277,-5.30281667414825,6.510560603199224,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,7201.43/7201.43/7201.43/7201.43/7201.43/7201.43/7201.43/7201.43/7201.43/7201.43,7201.43,7201.43,1.0,1.14316920495,20.335941825,0.0985855002885678,4.822233851355129e-13,3032.4895726918203,2951.864406746352,2.9713699702263353e-10,2.8923916937583355e-10,3366617610.258836,3458607727.5835385,0.0003019676257205,0.0001006558752401,25.677932095527648,1.3244328289693772,2.7430613819832583,0.0304381132004327,1.555194056384566,0.1715813099817432,4.9494865253281824e-08,0.0041373455191201,0.0043743519374741,0.0383519146694302,0.0529492015385599,0.0566950678716962,0.0152991860706018,9.355907563646476e-05,-0.0003193167007758,0.0,0.1.1,1600.0,0.4599541458992722,True,1550.0,50.0,8000.0,10.0,567.6449788418043,0.0421690918855884,-0.0006641080250698,1.4552305631903173,-0.0002280444284002,1.2077012520851165,,,,,,,,O=C1OCC2CC3C4CC(COC(=O)c5cc(nc6ccccc56)C(=O)OCC5CC6C7CC(COC(=O)c8cc(nc9ccccc89)C(=O)OCC8CC9C%10CC(COC(=O)c%11cc(nc%12ccccc%11%12)C(=O)OCC%11CC%12C%13CC(COC(=O)c%14cc(nc%15ccccc%14%15)C(=O)OCC%14CC%15C%16CC(COC(=O)c%17cc(nc%18ccccc%17%18)C(=O)OCC%17CC%18C%19CC(COC(=O)c%20cc(nc%21ccccc%20%21)C(=O)OCC%20CC%21C%22CC(COC(=O)c%23cc(nc%24ccccc%23%24)C(=O)OCC%23CC%24C%25CC(COC(=O)c%26cc(nc%27ccccc%26%27)C(=O)OCC%26CC%27C%28CC(COC(=O)c%29cc(nc%30ccccc%29%30)C(=O)OCC%29CC%30C%31CC(COC(=O)c%32cc1nc1ccccc%321)C(C%31)C%30C%29)C(C%28)C%27C%26)C(C%25)C%24C%23)C(C%22)C%21C%20)C(C%19)C%18C%17)C(C%16)C%15C%14)C(C%13)C%12C%11)C(C%10)C9C8)C(C7)C6C5)C(C4)C3C2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
4950675d-8d1e-40b0-b368-6c6a79468a62,PE468,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(CC)(CC)CO*,PE468,1,wb97m-d3bj,RESP,,,,,,,313.35299999999967,295.9600000000001,-2769390.33065268,-9.28961011033899,-0.737164069396226,3.8745907596073854,-2.409704226297483,-2.650878093886655,1.4760164049057345,35.31981147968038,41.55745931851848,36.13176766491256,28.270207455610105,2.50346545743131,0.3147235926890337,-8.77378318991919,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998,7550.541999999999,7550.541999999996,0.9999999999999996,1.1185689792,17.826273405000002,0.0839989169538782,2.3305998302102944e-13,3015.8280459876546,2968.581527980629,2.8657621701189045e-10,2.8208794509623487e-10,3489545775.440743,3545085591.961194,0.000224498308888,7.483276962936084e-05,15.954974281311037,1.301602069354169,2.70071095286178,0.0582490243014198,1.5489057051698178,0.2045724394016156,6.064259499419255e-08,0.0069552498246447,0.0059287115465954,0.0503055290930446,0.0705294189003464,0.0531717410374975,0.0166149293126629,5.107638887988226e-05,0.001015783297944,0.0,,,,,,,,,,,,,,,,,,,,,,CCC1(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
1ebf34b7-e4df-4032-be22-fe5c23f46724,PE470,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(CC)(CCCC)CO*,PE470,1,wb97m-d3bj,RESP,,,,,,,341.40699999999964,329.4800000000001,-2975935.3758611795,-9.137928123282276,-0.5149274645742435,6.428348967201429,-2.662985858152568,-5.739938885559363,1.133701174667578,38.939700701634514,44.340510909390666,44.70250758047544,27.77608361503744,2.8012087700684174,4.994632050928269,1.01864968298898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999,7199.616999999989,7199.616999999992,1.0000000000000004,1.08587452135,16.846349040000003,0.0816808330402703,5.11330144735899e-13,3286.416929763576,3193.650862471221,3.5960355104690173e-10,3.494488020737005e-10,2781195420.212069,2861958802.942815,0.0003473438748804,0.0001157812916268,16.123290472984316,1.318903323144076,2.6820343257048616,0.0500669923567207,1.537247866338017,0.2104857529668141,5.8982123352144526e-08,0.0151720031671377,0.018623853501937,0.0660004608745903,0.0441097978237581,0.048353284010087,0.0179204218086538,9.794772458042856e-05,0.0002079840560695,0.0,,,,,,,,,,,,,,,,,,,,,,CCCCC1(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CCCC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CCCC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CCCC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CCCC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CCCC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CCCC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CCCC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CCCC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CCCC)COC(=O)c2cc(c3ccccc3n2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
5bb406d4-1d01-4b43-b75d-f0e5c6007aa3,PE471,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCCCCCCCCCO*,PE471,1,wb97m-d3bj,RESP,,,,,,,355.4339999999996,346.6880000000001,-3079207.817121782,-9.261054025167107,-0.7715306449288483,6.345501768328719,-3.5875960263488262,-5.036126631353972,1.4254739550606712,39.52311367696327,36.84705076759116,43.46545903841776,38.25683122488088,5.646051997559466,4.195022686851198,-3.7291614987592654,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,6783.315999999984/6783.315999999984/6783.315999999984/6783.315999999984/6783.315999999984/6783.315999999984/6783.315999999984/6783.315999999984/6783.315999999984/6783.315999999984,6783.315999999984,6783.315999999984,1.0,1.1023233266,22.23544321500001,0.1117327688433928,1.2023266553590369e-12,3395.032156353192,3218.7631615342466,2.976608915620922e-10,2.8222682464377807e-10,3361219283.482048,3545265802.00822,0.0004384266311882,0.000146142210396,27.122099201202392,1.3067957235573957,2.6495920911250943,0.0495361104196922,1.5306196025034104,0.2385838786722909,6.37511766347411e-08,0.0103972471486139,0.005892238544308,0.0651427231154559,0.0842114454500659,0.0503446865469237,0.021987240068857,-8.609427709059201e-06,0.0006169072257752,0.0,0.1.1,1250.0,0.4625895347063574,True,1250.0,50.0,8000.0,10.0,465.0662569121576,0.0166107049450122,-0.0007542138053187,1.3715946831465895,-0.0003099373772589,1.1649767077145372,,,,,,,,O=C1OCCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCCOC(=O)c2cc1nc1ccccc21,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
bf51698b-6a1e-4c08-b698-3c3f209e6a5e,PE472,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCCCCCCCCO*,PE472,1,wb97m-d3bj,RESP,,,,,,,341.40699999999964,330.1040000000001,-2975931.8834803985,-9.20194993157652,-0.7453890086816869,3.0215357346524607,-2.018128465200669,0.3950139157860417,-2.213774988580356,39.26694721018626,50.71772601612168,29.47981049284765,37.60330512158944,4.265596713093348,-1.3023793806154391,6.305158054678236,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999/7199.61699999999,7199.616999999989,7199.616999999992,1.0000000000000004,1.1208781477499998,22.92697295499999,0.1111632108304071,7.5602223200149e-13,3443.910770923704,3273.881722421134,2.5345551521341513e-10,2.409393729480585e-10,3952733479.533524,4157947678.485601,0.0004008553783478,0.0001336184594492,41.79906373596192,1.2653823278583043,2.7111543671277745,0.0371937383171416,1.563896428562157,0.2068013166117031,5.357263480137713e-08,0.0052036198908602,0.0057972867054251,0.041662972225946,0.0756891666367554,0.0577737910785612,0.0186125530311818,0.0001346368920531,0.0019272901509199,0.0,0.1.1,1350.0,0.4805740766019299,True,1300.0,50.0,8000.0,10.0,392.7899309242879,0.0234636477463096,-0.0007334158712679,1.3735852778601132,-0.0002216936086073,1.1725859256572249,,,,,,,,O=C1OCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCCOC(=O)c2cc1nc1ccccc21,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
f282e43a-fd23-486a-ba25-8d3dec37d646,PE473,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCCCCCCCO*,PE473,1,wb97m-d3bj,RESP,,,,,,,327.37999999999965,312.80000000000007,-2872668.819279572,-9.22316220702817,-0.798461761520524,2.482578124008416,0.4334189759696563,0.1905108227295714,2.4370161590554664,36.556319093379706,33.96886319002487,40.77516708239386,34.924927007720406,-8.583449014692677,3.5275204611021507,3.107603260774136,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994/7232.429999999994,7232.429999999995,7232.429999999994,1.0,1.13474000545,21.66413699000001,0.1047540565560221,6.467383994175235e-13,3069.2262257916072,2991.079729413484,2.906742316546744e-10,2.83277963344517e-10,3441895329.7988987,3531864562.9321923,0.000292871698195,9.762389939835234e-05,21.10264269924164,1.301900600079096,2.7112596930169013,0.0318042842156888,1.5522110336348616,0.2530665835426519,7.266236604054545e-08,0.0123964511322192,0.0134609321397343,0.0588708947514027,0.0619496418794606,0.0719392187954225,0.0355613906540493,0.0001004478248664,-0.0012123936345035,0.0,0.1.1,1350.0,0.3976588799352094,True,1400.0,50.0,8000.0,10.0,466.99325466836194,0.0226323404813667,-0.0007833915482311,1.4404774804703468,-0.0002515252972671,1.1920995288844145,,,,,,,,O=C1OCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCCCCOC(=O)c2cc1nc1ccccc21,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
16a8d287-ca61-4ccd-894d-8a1896c6f290,PE475,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCCCCO*,PE475,1,wb97m-d3bj,RESP,,,,,,,285.2989999999997,263.42400000000004,-2562832.5900189043,-9.229015025529382,-0.743003339114254,3.250135799179912,-2.090493210827501,-1.2401144573891034,2.1576229932890265,31.92965066744868,39.4535548555334,32.03842086952674,24.29697627728589,6.508086686116494,1.9446050241664328,-6.408803990124497,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009/8018.442000000009,8018.442000000008,8018.442000000011,1.0000000000000004,1.1906424343000002,19.2040187,0.0872847002672543,6.604031772671194e-13,3195.5968328330987,2920.377467389036,3.5371994449302995e-10,3.2318854536987027e-10,2831193845.093096,3097524262.326814,0.00062113824336,0.00020704608112,24.842002855300905,1.3461580004020617,2.8651545942466603,0.0537196928192472,1.5871347119399155,0.2218544733715156,5.8308900377286776e-08,0.0107740808378022,0.0091578754071899,0.0524771471819368,0.0576266998174852,0.0594175365528409,0.0306639967573565,8.11086582689686e-05,0.0016560281586348,0.0,0.1.1,1400.0,0.4517920740124787,True,1400.0,50.0,8000.0,10.0,470.46316055717216,0.0251867172373329,-0.0007709980453133,1.5021113847030816,-0.0002280711189615,1.2466842669800298,,,,,,,,O=C1OCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCCCOC(=O)c2cc1nc1ccccc21,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
c51512b4-18d9-4232-9952-3225172e98ce,PE476,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCCO*,PE476,1,wb97m-d3bj,RESP,,,,,,,257.245,229.49600000000007,-2356289.898084496,-9.209197468158342,-0.7518896801881488,2.3221247040131416,0.4605645860214031,-2.191172982271957,-0.6155520813485017,28.22040553224684,31.80487107534513,26.67727681488133,26.179068706514045,-1.4500308317787485,5.732843080693442,7.427177027192878,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017/8519.155000000017,8519.155000000017,8519.155000000019,1.0000000000000002,1.255830816,20.581953675,0.0902087540345083,3.93313713223507e-13,2668.1286031296395,2634.56178790479,2.2084994444737168e-10,2.1806637808599607e-10,4528941586.950798,4586596799.042386,0.0001753186022506,5.843953408354797e-05,17.5951771402359,1.3938274818513037,2.991709889885489,0.0542356144817351,1.611794778510647,0.2049938773943561,6.11790875866534e-08,0.0038655397051322,0.0021958374201688,0.0378105077465177,0.078341512824952,0.0528636780840521,0.0300929779492547,0.0001479440558604,-0.000324120391582,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCCOC(=O)c2cc1nc1ccccc21,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
adaf3224-d3d7-4901-8814-478a80fcf736,PE477,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCO*,PE477,1,wb97m-d3bj,RESP,,,,,,,243.21800000000005,213.08000000000004,-2253012.795936801,-9.253404058894994,-0.7880914978156556,2.5009878929896274,-0.6687997417210649,1.6504544365904232,1.7560317477464695,26.651999372334483,30.43359284917808,29.05481095816526,20.46759430966011,-3.754761223552928,0.0283907590231362,8.575992960767472,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,9029.136000000028/9029.136000000028/9029.136000000028/9029.136000000028/9029.136000000028/9029.136000000028/9029.136000000028/9029.136000000028/9029.136000000028/9029.136000000028,9029.136000000028,9029.136000000028,1.0,1.2766395232,18.021683445000008,0.076279465319177,8.267832984210878e-13,2763.54307719074,2603.812901615231,2.61531214822304e-10,2.463887259993616e-10,3825114619.137435,4059635005.5437374,0.0004213951216052,0.000140465040535,20.05762495994568,1.3966022801862543,3.032613961430614,0.022366159889466,1.6235798967849902,0.1989885755230354,5.6401885030209044e-08,0.0049460466385395,0.0086608454813799,0.0493933860518045,0.0582999367770083,0.0440709865694444,0.0315902287793266,0.000205018995473,0.0018221262300587,0.0,0.1.1,1500.0,0.4601965514500208,True,1500.0,50.0,8000.0,10.0,604.057624331736,0.0193029847063382,-0.0008494857501572,1.6777486116091458,-0.0002952261765808,1.3429438903314668,,,,,,,,O=C1OCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOC(=O)c2cc1nc1ccccc21,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
ac31d644-ff63-4c09-91de-d10a817858ec,PE479,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCC(CC)(CC)CO*,PE479,1,wb97m-d3bj,RESP,,,,,,,313.35299999999967,295.32000000000005,-2769390.336593186,-9.289276698480776,-0.7367215870808608,3.88098488463555,-2.2062105468011124,3.0774400450538875,0.8509062622004118,35.32778791852139,40.93452503735588,39.60937302241161,25.439465695796684,-2.943025131023276,2.258932621842072,6.370427319452583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998/7550.541999999998,7550.541999999999,7550.541999999996,0.9999999999999996,1.13056163815,17.22076845,0.0811457260892109,4.2958470586248483e-13,3122.290596309766,3067.902096271752,2.8113047872469166e-10,2.7622112365210087e-10,3557574375.265895,3620761172.942435,0.0002388492107947,7.961640359825455e-05,17.30834412097931,1.2652036529406725,2.6868923360487145,0.0458419772062188,1.556177587265683,0.1928456741707081,5.463140066783211e-08,0.0044906673179748,0.0040050896779905,0.0510361800255931,0.0671503850090886,0.0451097423435996,0.0200823865033361,0.0001155337537548,0.0008556895393701,0.0,0.1.1,1450.0,0.4333426324403097,True,1450.0,50.0,8000.0,10.0,529.5464183249046,0.0447793558910946,-0.000789059170293,1.4661411377226774,-0.0002548140372886,1.1832335410326589,,,,,,,,CCC1(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OCC(CC)(CC)COC(=O)c2cc(c3ccccc3n2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
97136e2e-73f5-46ff-84c6-0e2c815b8643,PE480,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCOCCOCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCOCCOCCO*,PE480,1,wb97m-d3bj,RESP,,,,,,,331.3239999999997,296.82400000000007,-3061217.281318055,-8.934819254197643,-0.4311684176192058,3.8378273158906215,1.733344616794397,-3.3894023650151834,-0.4861960037429146,34.795588143963805,39.17794437910372,37.08812428151704,28.12069577127065,0.4166438411601497,-9.146535571505323,-0.4025481121485394,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,7981.845999999998/7981.845999999998/7981.845999999998/7981.845999999998/7981.845999999998/7981.845999999998/7981.845999999998/7981.845999999998/7981.845999999998/7981.845999999998,7981.845999999996,7981.846,1.0000000000000004,1.25111704005,20.3764623,0.0928681466921026,1.0224215076850682e-12,3422.7820135565767,2965.396420630057,3.5830224086119143e-10,3.10404463857982e-10,2791835005.70019,3222288523.7608547,0.0008258331497989,0.0002752777165996,18.897819848060607,1.6849499549900837,3.172225696169032,0.0467109680499661,1.5771099331305185,0.198812225455788,4.6426495948572257e-08,0.0109091828673011,0.0049442331245627,0.0422898330913054,0.0697417902486667,0.051685772030816,0.0187117324273545,0.0001849222440331,0.0003447594217481,0.0,0.1.1,1400.0,0.4595926072618858,True,1350.0,50.0,8000.0,10.0,419.8697520764845,0.0343394947785075,-0.0008368469871172,1.5611503649209773,-0.0002616224307545,1.319630973052651,,,,,,,,O=C1OCCOCCOCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOCCOCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOCCOCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOCCOCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOCCOCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOCCOCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOCCOCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOCCOCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOCCOCCOC(=O)c2cc(nc3ccccc23)C(=O)OCCOCCOCCOC(=O)c2cc1nc1ccccc21,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
653bc75a-e404-4db9-b56b-7a22344de3b1,PE481,CH3,,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCC(C)CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1nc2ccccc2c(c1)C(=O)OCCC(C)CCO*,PE481,1,wb97m-d3bj,RESP,,,,,,,299.3259999999997,278.59200000000004,-2666128.7048102543,-9.08092388834993,-0.6287826177765562,1.5205171349978397,0.2804684765759211,-0.5696029197906431,1.381615831276985,33.98027710270182,44.04289121040398,36.338151996071616,21.55978810162986,3.932315978740047,-2.34266301755494,-1.00705503697169,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,7513.219999999999/7513.219999999999/7513.219999999999/7513.219999999999/7513.219999999999/7513.219999999999/7513.219999999999/7513.219999999999/7513.219999999999/7513.219999999999,7513.219999999999,7513.219999999999,1.0,1.1733624566999998,19.091823790000014,0.0902301654680932,3.319368604244039e-13,2967.9726164303447,2869.5481916697263,3.2027732599502877e-10,3.0963923059260275e-10,3128633093.667964,3235749975.505919,0.0003514601667396,0.0001171533889132,17.93120860671997,1.3146784664628766,2.832829178490392,0.0249396785807403,1.586868208777123,0.2225644270176278,6.39092429893911e-08,0.0125639042432135,0.0051214403390734,0.0636219171079989,0.0553848553395851,0.0503484370001243,0.0343742338484539,0.0002044457756617,0.0009451933635166,0.0,0.1.1,1400.0,0.4238743720709701,True,1400.0,50.0,8000.0,10.0,482.03762952509567,0.0329220049436937,-0.0007682918134523,1.4865169759418884,-0.0002372743517994,1.2305465774902804,,,,,,,,CC1CCOC(=O)c2cc(c3ccccc3n2)C(=O)OCCC(C)CCOC(=O)c2cc(c3ccccc3n2)C(=O)OCCC(C)CCOC(=O)c2cc(c3ccccc3n2)C(=O)OCCC(C)CCOC(=O)c2cc(c3ccccc3n2)C(=O)OCCC(C)CCOC(=O)c2cc(c3ccccc3n2)C(=O)OCCC(C)CCOC(=O)c2cc(c3ccccc3n2)C(=O)OCCC(C)CCOC(=O)c2cc(c3ccccc3n2)C(=O)OCCC(C)CCOC(=O)c2cc(c3ccccc3n2)C(=O)OCCC(C)CCOC(=O)c2cc(c3ccccc3n2)C(=O)OCCC(C)CCOC(=O)c2cc(c3ccccc3n2)C(=O)OCC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,True,,,GAFF2_mod
4d094f46-7f72-430c-a07f-302626c17418,PE482,CH3,,*C(=O)c1oc(cc1)C(=O)OCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1oc(cc1)C(=O)OCCCCCO*,PE482,1,wb97m-d3bj,RESP,,,,,,,224.21200000000007,206.3280000000001,-2111229.4160277112,-9.51336168476768,-0.1958816358317155,3.515957950717844,-2.413667301051189,1.084438985114818,-2.31520248760566,22.916360875032865,32.0320202986624,16.069440029755345,20.64762229668085,2.619501265026924,1.760684042958784,0.2171288867248734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,7877.489999999992/7877.489999999992/7877.489999999992/7877.489999999992/7877.489999999992/7877.489999999992/7877.489999999992/7877.489999999992/7877.489999999992/7877.489999999992,7877.489999999992,7877.489999999991,0.9999999999999998,1.18239005565,19.243325635,0.0883990123278597,4.352858086516826e-13,2845.267654829945,2776.022868558438,2.6412869485530634e-10,2.5769998097768247e-10,3786096290.8882,3880567235.4253874,0.0002683812855538,8.946042851795139e-05,20.6128868894577,1.179687734792763,2.4953069081019827,0.0443250227366391,1.5217158648411404,0.2159611540325164,6.41936018467841e-08,-0.0006138813680947,0.0007298922410632,0.0427988421375117,0.0773833750270377,0.0482565573250428,0.0451678046330405,0.0017814696609177,0.0004570943759972,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCOC(=O)c2ccc1o2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
caa4f3be-18ab-48aa-a88e-4dba5a13692e,PE483,CH3,,*C(=O)c1oc(cc1)C(=O)OCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1oc(cc1)C(=O)OCCCCO*,PE483,1,wb97m-d3bj,RESP,,,,,,,210.1850000000001,189.21600000000004,-2007958.6095582184,-9.515864674654098,-0.1895391091476028,3.41407648500058,-2.9005251035134525,-1.773138575794054,-0.3144073159982463,20.80534094580367,28.0384655930882,19.291752294527143,15.085804949795667,-0.931822924451547,-2.88476306089558,-0.1544473201132954,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996,8437.469999999998,8437.469999999994,0.9999999999999996,1.21392621225,21.978362325000013,0.0968875521541669,3.913521676487558e-13,2732.261805585904,2697.506770356073,2.442420173425172e-10,2.411343304633284e-10,4094473184.766684,4147230365.076392,0.0001853076829961,6.176922766537219e-05,20.77015121746064,1.2381412769491411,2.5430014190510706,0.0567244911173123,1.51817658462444,0.2190395672584554,6.604013804733989e-08,0.0083253463832156,0.0094416811219474,0.0542841365084472,0.0616187026712725,0.0568272325969322,0.0270894177372045,0.001640808596594,-0.0001877583571583,0.0,0.1.1,1300.0,0.4534736500262917,True,1300.0,50.0,8000.0,10.0,528.2546998638143,0.0383937104381194,-0.0008875530402896,1.6003078365489836,-0.0002648334794542,1.2713533018405212,,,,,,,,O=C1OCCCCOC(=O)c2ccc(o2)C(=O)OCCCCOC(=O)c2ccc(o2)C(=O)OCCCCOC(=O)c2ccc(o2)C(=O)OCCCCOC(=O)c2ccc(o2)C(=O)OCCCCOC(=O)c2ccc(o2)C(=O)OCCCCOC(=O)c2ccc(o2)C(=O)OCCCCOC(=O)c2ccc(o2)C(=O)OCCCCOC(=O)c2ccc(o2)C(=O)OCCCCOC(=O)c2ccc(o2)C(=O)OCCCCOC(=O)c2ccc1o2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
c8939fbe-f811-4a1a-a486-35a8fcf4a1bf,PE484,CH3,,*C(=O)c1oc(cc1)C(=O)OCCCCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1oc(cc1)C(=O)OCCCCCCO*,PE484,1,wb97m-d3bj,RESP,,,,,,,238.2390000000001,223.5600000000001,-2214502.178204921,-9.523596589966958,-0.1968442933934721,3.2296496789642988,-3.2135703233520982,0.1828722006713694,0.2648784323543486,24.61291304048878,31.43200054492969,24.49284400370818,17.913894572828475,2.6619527341888025,3.011863524914808,1.913470857775364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7653.717999999986/7653.717999999986/7653.717999999986/7653.717999999986/7653.717999999986/7653.717999999986/7653.717999999986/7653.717999999986/7653.717999999986/7653.717999999986,7653.717999999988,7653.717999999984,0.9999999999999996,1.1543825107,22.856136429999985,0.1068265851214725,7.875010384487916e-13,3192.2500368404303,2933.337516724893,4.3113794990777576e-10,3.960777672099517e-10,2323209753.98804,2527726453.843657,0.0006550399617706,0.0002183466539235,26.615534326553345,1.2940926692639343,2.584972273181672,0.0422349703398488,1.5135651964542978,0.2301684091581562,6.245958250357535e-08,0.0067585021739969,0.0047818467342758,0.0505654721709066,0.0787899418420254,0.0641956064927596,0.0239656617774949,0.0011990353163283,-8.765734963152307e-05,0.0,0.1.1,1300.0,0.4730722220759568,True,1250.0,50.0,8000.0,10.0,508.01927847641554,0.0170722843694515,-0.0007931652416342,1.4633759784736764,-0.000323314351918,1.224682668488588,,,,,,,,O=C1OCCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCCOC(=O)c2ccc(o2)C(=O)OCCCCCCOC(=O)c2ccc1o2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
903e15e1-a4d1-452c-8db7-6c1fa8590891,PE485,CH3,,*C(=O)c1oc(cc1)C(=O)OCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1oc(cc1)C(=O)OCCO*,PE485,1,wb97m-d3bj,RESP,,,,,,,182.13100000000003,156.06400000000005,-1801410.3288595378,-9.6951095088618,-0.3708808066625223,2.2257246809139324,-1.6641260121537975,-0.4522418416678412,-1.4071290941301031,17.277910244038498,24.985466131198425,14.390752862711745,12.457511738205326,-0.5646866280681777,-0.3814956597619043,2.391162033079344,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,52,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,9500.88200000001/9500.88200000001/9500.88200000001/9500.88200000001/9500.88200000001/9500.88200000001/9500.88200000001/9500.88200000001/9500.88200000001/9500.88200000001,9500.88200000001,9500.882000000009,0.9999999999999998,1.2897589109999998,21.727022115,0.089195275627145,9.52646674161046e-13,2956.1810265615354,2606.089610445235,4.628605531971871e-10,4.07986827564364e-10,2162289355.8606567,2452248216.7421618,0.000833852112348,0.000277950704116,33.27981063842773,1.1789157028252009,2.5182032034527486,0.0239965122158682,1.5294729486419651,0.1967647046527637,5.1606883794365794e-08,0.0098375639025568,0.0229491950921697,0.0450898192615607,0.0457951135885863,0.0346887339445216,0.0349735263230594,0.002089936374156,0.0013408161661529,0.0,0.1.1,1400.0,0.4504023176004315,True,1400.0,50.0,8000.0,10.0,580.5361123874452,0.0360144289923614,-0.0009331939380688,1.738772933105737,-0.0002650961916563,1.3509180647086194,,,,,,,,O=C1OCCOC(=O)c2ccc(o2)C(=O)OCCOC(=O)c2ccc(o2)C(=O)OCCOC(=O)c2ccc(o2)C(=O)OCCOC(=O)c2ccc(o2)C(=O)OCCOC(=O)c2ccc(o2)C(=O)OCCOC(=O)c2ccc(o2)C(=O)OCCOC(=O)c2ccc(o2)C(=O)OCCOC(=O)c2ccc(o2)C(=O)OCCOC(=O)c2ccc(o2)C(=O)OCCOC(=O)c2ccc1o2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
d09c9883-c121-4992-a0d4-33e466077573,PE486,CH3,,*C(=O)c1oc(cc1)C(=O)OCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1oc(cc1)C(=O)OCCCO*,PE486,1,wb97m-d3bj,RESP,,,,,,,196.15800000000004,173.15200000000004,-1904684.4454567544,-9.531907912854262,-0.2162720145959259,3.491103772415233,2.57480321686851,0.4145847223084012,-2.3208432631705027,19.201649378882102,27.96461568312105,13.173041765864092,16.467290687661173,-0.2810192027982295,0.3486094965633223,2.048550299322563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,45,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,8857.180000000002/8857.180000000002/8857.180000000002/8857.180000000002/8857.180000000002/8857.180000000002/8857.180000000002/8857.180000000002/8857.180000000002/8857.180000000002,8857.180000000004,8857.18,0.9999999999999996,1.2592516698499998,24.29755131499998,0.1040363783925264,3.8609878687244754e-13,2608.457797171165,2580.9353048367743,2.612588604300942e-10,2.5850791564353136e-10,3828177069.403543,3869036524.3536696,0.0001731366147616,5.771220492055488e-05,36.884266429901125,1.238845166012397,2.59263848311459,0.028528513821891,1.534207716413326,0.2251346365315217,6.854029439960531e-08,0.0056692144270523,0.0033057388619397,0.0528823894115335,0.0715812535463047,0.0609871133075045,0.0282093876919735,0.001732129109213,0.0007674101760001,0.0,0.1.1,1450.0,0.3089420139209722,True,1600.0,50.0,8000.0,10.0,516.3298155985332,0.0380500651819505,-0.0008590628964555,1.6215317905865043,-0.0002368187448131,1.3002485825117354,,,,,,,,O=C1OCCCOC(=O)c2ccc(o2)C(=O)OCCCOC(=O)c2ccc(o2)C(=O)OCCCOC(=O)c2ccc(o2)C(=O)OCCCOC(=O)c2ccc(o2)C(=O)OCCCOC(=O)c2ccc(o2)C(=O)OCCCOC(=O)c2ccc(o2)C(=O)OCCCOC(=O)c2ccc(o2)C(=O)OCCCOC(=O)c2ccc(o2)C(=O)OCCCOC(=O)c2ccc(o2)C(=O)OCCCOC(=O)c2ccc1o2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
efaa4908-f347-4807-ac23-5147b0db1b72,PE487,CH3,,*C(=O)c1oc(cc1)C(=O)OCC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1oc(cc1)C(=O)OCC(C)CO*,PE487,1,wb97m-d3bj,RESP,,,,,,,210.1850000000001,189.52800000000005,-2007966.445838156,-9.676210534292522,-0.3544842778596774,2.122113928390477,-1.6524377144253923,0.1060076969850417,-1.3272450765376294,20.86267663859366,28.834066571552867,17.296368315653737,16.45759502857437,-2.805456220479756,1.5877526795227277,2.074817579410144,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996/8437.469999999996,8437.469999999998,8437.469999999994,0.9999999999999996,1.1875384492,20.752059965000008,0.0914816246285236,9.980162502950937e-13,2878.4292054596426,2730.404553530825,3.8891710984034317e-10,3.68962657389094e-10,2572350024.7988906,2711794070.8734355,0.0004764486017815,0.0001588162005938,18.86919344711304,1.209897931247711,2.479397148455348,0.0728171348305571,1.506485717558463,0.2050725957172889,5.999352721427909e-08,0.0051898636182057,0.0006005185033499,0.0326215279912186,0.074984785032358,0.0620845882359378,0.0282929980989835,0.0011150499053542,0.0001832643318807,0.0,0.1.1,1400.0,0.3633015014336989,True,1500.0,50.0,8000.0,10.0,534.1427622774343,0.0223628372642009,-0.0008478483886987,1.556583777409576,-0.0002523494929392,1.2385023522954557,,,,,,,,CC1COC(=O)c2ccc(o2)C(=O)OCC(C)COC(=O)c2ccc(o2)C(=O)OCC(C)COC(=O)c2ccc(o2)C(=O)OCC(C)COC(=O)c2ccc(o2)C(=O)OCC(C)COC(=O)c2ccc(o2)C(=O)OCC(C)COC(=O)c2ccc(o2)C(=O)OCC(C)COC(=O)c2ccc(o2)C(=O)OCC(C)COC(=O)c2ccc(o2)C(=O)OCC(C)COC(=O)c2ccc(o2)C(=O)OCC(C)COC(=O)c2ccc(o2)C(=O)OC1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
877f117f-7c17-4d60-99bd-f243136f9aa7,PE489,CH3,,*C(=O)c1oc(cc1)C(=O)OC(CC1)CCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c1oc(cc1)C(=O)OC(CC1)CCC1O*,PE489,1,wb97m-d3bj,RESP,,,,,,,236.22300000000007,211.64000000000004,-2211396.18894334,-9.507285430265146,-0.2190129677198107,2.2393216086417853,-1.8216241184839577,0.9390708650318206,0.9024371160008684,23.46322143789717,28.852070100741937,18.58687636900005,22.950717843949537,1.1448661520276338,-2.0488772703152467,-3.2700629322574706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,34,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8061.651999999998/8061.651999999998/8061.651999999998/8061.651999999998/8061.651999999998/8061.651999999998/8061.651999999998/8061.651999999998/8061.651999999998/8061.651999999998,8061.651999999999,8061.651999999997,0.9999999999999998,1.13160531185,41.34284155000001,0.1873035008846922,3.106531643149776e-13,2676.581627731507,2637.24815606303,3.231065264543284e-10,3.1835546228162796e-10,3095247514.8533664,3141371220.2181063,0.0002186766319551,7.289221065172738e-05,114.9190172843933,1.5257156872951494,2.712914791105425,0.0862493633572242,1.4789182207986606,0.3055794006511582,1.0089011213824821e-07,0.0057360223611754,-0.0008238090127394,0.0384994988056464,0.1271215527311154,0.116031778446513,0.0183846176463916,0.0013124505055331,-0.0006827108324774,0.0,0.1.1,1850.0,0.4541113122182904,True,1800.0,50.0,8000.0,10.0,542.7515815306305,0.0302053659554876,-0.0006957803894053,1.4385680916530297,-0.0002405869758209,1.1915111465277215,,,,,,,,O=C1OC2CCC(CC2)OC(=O)c2ccc(o2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(o2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(o2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(o2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(o2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(o2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(o2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(o2)C(=O)OC2CCC(CC2)OC(=O)c2ccc(o2)C(=O)OC2CCC(CC2)OC(=O)c2ccc1o2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
9277083c-00f3-4c82-914e-a5d130a663c7,PE491,CH3,,*C(=O)CN(C)CC(=O)OC(CC1)CCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CN(C)CC(=O)OC(CC1)CCC1O*,PE491,1,wb97m-d3bj,RESP,,,,,,,227.26000000000013,219.8640000000001,-2065420.3443408743,-9.205534727277698,1.5387164791248855,3.802846610825866,3.335114960382867,-0.648970063006623,1.7080656907219185,22.176062808890425,27.20623626420679,20.10651371552163,19.21543844694285,-0.0887565227764532,0.0144670776971694,-0.2429130595579097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,30,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6847.8699999999635/6847.8699999999635/6847.8699999999635/6847.8699999999635/6847.8699999999635/6847.8699999999635/6847.8699999999635/6847.8699999999635/6847.8699999999635/6847.8699999999635,6847.869999999964,6847.869999999964,1.0,1.1472906699,22.29414443,0.1113928988620252,4.93745845999857e-13,3133.9668276970883,3015.334422267288,2.766650852352154e-10,2.6618604448839567e-10,3615498003.024972,3757713452.272002,0.0003539658788228,0.0001179886262742,29.59768471240997,1.6530205503777695,2.833659386008561,0.0744566914763736,1.4766986272191058,0.244498634098494,6.799994794077684e-08,0.0097163363063881,0.005081833740889,0.0697950335441659,0.0765198567992374,0.0721025622551667,0.0074270515776914,0.0,0.0038559598749553,0.0,0.1.1,1400.0,0.4355124504058396,True,1400.0,50.0,8000.0,10.0,411.3229270676279,0.0434973132674333,-0.0007503726658871,1.4043103532156127,-0.0002395612206113,1.1942018943651074,,,,,,,,CN1CC(=O)OC2CCC(CC2)OC(=O)CN(C)CC(=O)OC2CCC(CC2)OC(=O)CN(C)CC(=O)OC2CCC(CC2)OC(=O)CN(C)CC(=O)OC2CCC(CC2)OC(=O)CN(C)CC(=O)OC2CCC(CC2)OC(=O)CN(C)CC(=O)OC2CCC(CC2)OC(=O)CN(C)CC(=O)OC2CCC(CC2)OC(=O)CN(C)CC(=O)OC2CCC(CC2)OC(=O)CN(C)CC(=O)OC2CCC(CC2)OC(=O)CN(C)CC(=O)OC2CCC(CC2)OC(=O)C1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,False,,,GAFF2_mod
78db2392-916c-4af1-b13c-0823ddc33fd9,PE493,CH3,,*C(=O)CCCCCC(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCC(=O)OCC(CC)(CC)CO*,PE493,1,wb97m-d3bj,RESP,,,,,,,256.34200000000016,268.8160000000001,-2233019.4249071167,-9.85075813749425,1.792611927665025,3.9523546413518487,-0.4506863319690388,0.7545132931949088,-3.8534009305526418,26.91299026270794,33.21139735007535,23.52308122925825,24.00449220879023,0.0233250948682156,-0.2636532996936548,-0.9341798189052272,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575,6182.277999999957,6182.2779999999575,1.0000000000000002,1.0167095887,21.180022324999992,0.1125219618061908,7.661941540297759e-13,3495.4971507257133,3306.2020005023805,3.1186986515785475e-10,2.9498126420187576e-10,3208632971.737422,3392299345.520508,0.0004467067176693,0.0001489022392231,30.30296513938904,1.5364054005761916,2.6418563767649808,0.0438678716659154,1.4510172211896002,0.229908608225189,6.469181865950247e-08,0.004478487529387,0.0027804714088495,0.0642255305383345,0.0692727838292652,0.0767988308807048,0.0112341405166529,0.0,0.0011183635219949,0.0,0.1.1,1150.0,0.479490203618906,True,1100.0,50.0,8000.0,10.0,405.8193873646395,0.0096139867049616,-0.0007032578754162,1.237335533481829,-0.0003057135651368,1.0760043450339367,,,,,,,,CCC1(CC)COC(=O)CCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
bf2031dc-feff-4689-9e17-d022d87a00f7,PE494,CH3,,*C(=O)CSCC(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCC(CC)(CC)CO*,PE494,1,wb97m-d3bj,RESP,,,,,,,246.3280000000001,236.51200000000009,-2968793.1916274424,-9.164770596341349,1.470540188438069,2.829236144847205,-0.9849090646375016,0.5352912844402669,-2.597690231437738,23.98377437627848,26.07097122787852,24.04391397353349,21.836437927423432,-1.4054689049237037,-0.9343876631810384,-0.3927217853583311,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,7173.581999999969/7173.581999999969/7173.581999999969/7173.581999999969/7173.581999999969/7173.581999999969/7173.581999999969/7173.581999999969/7173.581999999969/7173.581999999969,7173.5819999999685,7173.581999999971,1.0000000000000004,1.1230720176,19.145929249999984,0.0930325252563706,3.736963416426599e-13,2940.5441787240275,2864.41259638756,2.763462666811627e-10,2.692298097207082e-10,3635269290.853741,3732384683.790354,0.00027998760361,9.332920120335228e-05,16.487953874111177,1.6891006292783963,2.831808348092336,0.0368544537303393,1.463799070505901,0.2055583092295189,6.224431927278466e-08,0.0132235675020117,0.0053862989930984,0.0670957374419273,0.0484362757382935,0.0632846376887584,0.0063917625570073,0.0,0.0017400293084219,0.0,0.1.1,1250.0,0.3854990502209934,True,1300.0,50.0,8000.0,10.0,476.8529129453026,0.015243067222318,-0.0007904061000837,1.393434637721542,-0.0003848985461554,1.2000671794094948,,,,,,,,CCC1(CC)COC(=O)CSCC(=O)OCC(CC)(CC)COC(=O)CSCC(=O)OCC(CC)(CC)COC(=O)CSCC(=O)OCC(CC)(CC)COC(=O)CSCC(=O)OCC(CC)(CC)COC(=O)CSCC(=O)OCC(CC)(CC)COC(=O)CSCC(=O)OCC(CC)(CC)COC(=O)CSCC(=O)OCC(CC)(CC)COC(=O)CSCC(=O)OCC(CC)(CC)COC(=O)CSCC(=O)OCC(CC)(CC)COC(=O)CSCC(=O)OC1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
cdf2828a-d8fe-4eda-b7cd-7b3359a411f5,PE495,CH3,,*C(=O)CCCCCCCCC(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)OCC(CC)(CC)CO*,PE495,1,wb97m-d3bj,RESP,,,,,,,298.4229999999994,318.5280000000001,-2542847.2447136207,-9.738934767521249,1.864520896271533,1.612712384522474,1.0059099985320064,0.0202988432572866,-1.2603865545966124,31.812929914029542,36.565311619700864,28.55123760477497,30.32224051761279,1.1099586042240903,-0.4250320836785818,0.3474772080748814,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,5700.106999999954/5700.106999999954/5700.106999999954/5700.106999999954/5700.106999999954/5700.106999999954/5700.106999999954/5700.106999999954/5700.106999999954/5700.106999999954,5700.106999999954,5700.106999999953,1.0,0.980003390655,18.42056429000001,0.1027479404230138,7.30291207157059e-13,3697.480412611644,3584.143733394823,3.0777022988266847e-10,2.9832143876264763e-10,3252789183.741446,3355502507.286678,0.0003372322926322,0.0001124107642107,19.85587651729584,1.4767841086759002,2.5502979992512445,0.046731760316242,1.4399701005838088,0.2672274438485001,7.374755003125296e-08,0.0183746374699346,0.0041936094683951,0.0719493964399424,0.0697101105251076,0.0942922037456603,0.00826800317984,0.0,0.0004394830196197,0.0,,,,,,,,,,,,,,,,,,,,,,CCC1(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
3c006c18-acdf-4f60-93f2-23a952ea99a0,PE496,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(CC)(CC)CO*,PE496,1,wb97m-d3bj,RESP,,,,,,,268.35299999999984,272.5280000000001,-2333181.3512831964,-9.96030786675639,1.3692196511291286,3.2179324021713023,1.929728243403812,1.1208233862723351,-2.3184030685665125,27.397393944194025,31.389683617423174,26.541468477029763,24.261029738129142,0.7682312435227866,1.256226577128535,0.4624932093664139,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964/6202.188999999964,6202.188999999964,6202.188999999964,1.0,1.02535857635,20.39859106,0.1081616176015953,7.222852102729235e-13,3409.0477871590865,3379.952408079859,3.165641075799405e-10,3.1393344900383025e-10,3171074281.4757166,3199021823.373043,0.0001722850363868,5.742834546228475e-05,29.63713520336151,1.3656980151542235,2.442169359755044,0.0263500369835219,1.4409966497535032,0.2167693311994699,6.20138908119411e-08,0.0082941383570572,0.0029280242633642,0.0466932364217245,0.0793168607068506,0.0693641778169457,0.0102567452758374,0.0,-8.385164231001127e-05,0.0,0.1.1,1300.0,0.376617159566373,True,1400.0,50.0,8000.0,10.0,475.0249363261781,0.0163791374157319,-0.0006703514753197,1.26454622660108,-0.0002993586976627,1.088315406017115,,,,,,,,CCC1(CC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CC)COC(=O)C2CCC(CC2)C(=O)OCC(CC)(CC)COC(=O)C2CCC(CC2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
a8be6a19-37b8-4962-bd61-68013aede520,PE497,CH3,,*C(=O)CN(C)CC(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CN(C)CC(=O)OCC(CC)(CC)CO*,PE497,1,wb97m-d3bj,RESP,,,,,,,243.30300000000017,247.64000000000007,-2171816.67826627,-9.218814181524996,1.418223119076197,3.263470698443536,-1.8164936900224573,-2.7110358572758204,0.029601592404623,24.517203678507148,28.480059535632787,21.110942267671607,23.960609232217053,0.1205258492522881,0.9070016188709702,0.7492513050934173,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,26,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,6355.947999999957/6355.947999999957/6355.947999999957/6355.947999999957/6355.947999999957/6355.947999999957/6355.947999999957/6355.947999999957/6355.947999999957/6355.947999999957,6355.947999999958,6355.947999999956,0.9999999999999996,1.0649371523,19.30384521,0.1008638694927338,9.014809708843108e-13,3978.913052995512,3889.150313214529,3.220401631216004e-10,3.147713805901307e-10,3106004504.0072403,3177677396.0885577,0.0003197664989929,0.0001065888329976,18.114085048675538,1.6168961916448965,2.73042516565901,0.0474912305378051,1.4537981201026893,0.2031421881921596,4.7941508890183375e-08,0.0085099191106118,0.0059455236306318,0.0531488871387708,0.0616659789460754,0.0683675593869129,0.0063133086123189,0.0,-0.0008089886331622,0.0,0.1.1,1150.0,0.4524875601133469,True,1150.0,50.0,8000.0,10.0,393.9941089526559,0.0214853134197359,-0.000735400649866,1.309408229238851,-0.0002694651034897,1.1258323688149412,,,,,,,,CCC1(CC)COC(=O)CN(C)CC(=O)OCC(CC)(CC)COC(=O)CN(C)CC(=O)OCC(CC)(CC)COC(=O)CN(C)CC(=O)OCC(CC)(CC)COC(=O)CN(C)CC(=O)OCC(CC)(CC)COC(=O)CN(C)CC(=O)OCC(CC)(CC)COC(=O)CN(C)CC(=O)OCC(CC)(CC)COC(=O)CN(C)CC(=O)OCC(CC)(CC)COC(=O)CN(C)CC(=O)OCC(CC)(CC)COC(=O)CN(C)CC(=O)OCC(CC)(CC)COC(=O)CN(C)CC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,False,,,GAFF2_mod
e665b557-8843-4aa4-b965-3dee9a48b4ba,PE498,CH3,,*C(=O)CCCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE498,1,wb97m-d3bj,RESP,,,,,,,292.3749999999995,287.92800000000005,-2533362.8504937226,-9.75152777320372,1.6697972101937428,3.874882198262107,3.761246831454767,-0.6692164654458024,-0.647984294297538,29.805765453638355,37.28079791983535,26.13121776663476,26.00528067444495,-0.9718311308080216,0.0309605981153391,-0.406897757310398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6462.319999999973/6462.319999999973/6462.319999999973/6462.319999999973/6462.319999999973/6462.319999999973/6462.319999999973/6462.319999999973/6462.319999999973/6462.319999999973,6462.319999999972,6462.319999999973,1.0000000000000002,1.11123323655,20.719665465,0.1071888628026301,2.4884690040685373e-13,3349.43158051434,3222.680785049137,2.525047021383032e-10,2.429486060239532e-10,3960553401.264825,4116319362.125058,0.0003440785786117,0.0001146928595372,21.019781557083128,1.3959936489055955,2.5962753969970533,0.0790901050184126,1.4833346716407116,0.2095149438958952,5.6290962122140753e-08,0.0167985302123205,0.0054100419336411,0.0567414967181878,0.053062784076332,0.0682744271773111,0.0074625886549212,0.0,0.0017650751231813,0.0,0.1.1,1450.0,0.3953510914615884,True,1500.0,50.0,8000.0,10.0,428.229503779124,0.0168484208369625,-0.0006240565082671,1.3174675387410082,-0.0002483967507348,1.1565989471831744,,,,,,,,O=C1CCCC(=O)OCC2CC3CC2C2CC(COC(=O)CCCC(=O)OCC4CC5CC4C4CC(COC(=O)CCCC(=O)OCC6CC7CC6C6CC(COC(=O)CCCC(=O)OCC8CC9CC8C8CC(COC(=O)CCCC(=O)OCC%10CC%11CC%10C%10CC(COC(=O)CCCC(=O)OCC%12CC%13CC%12C%12CC(COC(=O)CCCC(=O)OCC%14CC%15CC%14C%14CC(COC(=O)CCCC(=O)OCC%16CC%17CC%16C%16CC(COC(=O)CCCC(=O)OCC%18CC%19CC%18C%18CC(COC(=O)CCCC(=O)OCC%20CC%21CC%20C%20CC(CO1)CC%21%20)CC%19%18)CC%17%16)CC%15%14)CC%13%12)CC%11%10)CC98)CC76)CC54)CC32,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
38f1c050-98f8-4f53-a543-3f0b76d6d9f5,PE499,CH3,,*C(=O)CCCCCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE499,1,wb97m-d3bj,RESP,,,,,,,320.42899999999946,322.0880000000001,-2739907.127896029,-9.83981386364167,1.7475572000837107,0.9023931582354192,0.1606322728166927,0.0787510211566455,-0.8844823127833726,33.035272314273094,35.283431911876896,30.69942077817521,33.122964252767176,-1.3503672908129447,-1.4020433653778994,0.1356482595595172,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,6118.220999999969/6118.220999999969/6118.220999999969/6118.220999999969/6118.220999999969/6118.220999999969/6118.220999999969/6118.220999999969/6118.220999999969/6118.220999999969,6118.220999999969,6118.220999999968,1.0,1.07472208345,23.71329556000001,0.1267700956838019,6.82119835372303e-13,3660.582746940968,3484.5194034235506,2.628900731869242e-10,2.5023196255401177e-10,3804548640.599208,3996836179.0228376,0.0004058273945672,0.000135275798189,28.70299521923065,1.4488963048431556,2.612671271358951,0.0919760486551782,1.4709775547287578,0.2137801614336443,5.4340170825624544e-08,0.0116476594170743,0.0078107943425711,0.0509987177448302,0.0633418978940632,0.0757283848544246,0.0035276263207449,0.0,0.0007250808599358,0.0,0.1.1,1500.0,0.4981804634663727,True,1350.0,50.0,8000.0,10.0,359.66953384786166,0.0231169544315783,-0.0006178510437775,1.2720273085794165,-0.0002115516604241,1.12589379876602,,,,,,,,O=C1CCCCCC(=O)OCC2CC3CC2C2CC(COC(=O)CCCCCC(=O)OCC4CC5CC4C4CC(COC(=O)CCCCCC(=O)OCC6CC7CC6C6CC(COC(=O)CCCCCC(=O)OCC8CC9CC8C8CC(COC(=O)CCCCCC(=O)OCC%10CC%11CC%10C%10CC(COC(=O)CCCCCC(=O)OCC%12CC%13CC%12C%12CC(COC(=O)CCCCCC(=O)OCC%14CC%15CC%14C%14CC(COC(=O)CCCCCC(=O)OCC%16CC%17CC%16C%16CC(COC(=O)CCCCCC(=O)OCC%18CC%19CC%18C%18CC(COC(=O)CCCCCC(=O)OCC%20CC%21CC%20C%20CC(CO1)CC%21%20)CC%19%18)CC%17%16)CC%15%14)CC%13%12)CC%11%10)CC98)CC76)CC54)CC32,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
3bf138c5-5272-4e44-8a00-6bd50f854e0b,PE500,CH3,,*C(=O)c(ccc1)cc1C(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCC(CC)(CCCC)CO*,PE500,1,wb97m-d3bj,RESP,,,,,,,290.3589999999995,289.8880000000001,-2530200.19079707,-10.039101591889995,-0.1012753473257534,2.8312419419761885,-1.560848771145296,-2.300235499502864,-0.537213825628239,32.16275968922889,37.37696420331785,34.37165423192549,24.739660632443325,0.9828243487179288,2.7307277903248304,3.447968293528913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983/6708.326999999983,6708.326999999983,6708.326999999983,1.0,1.0566162371,18.80387280999999,0.0951215175604794,5.047557302728829e-13,3388.631766377125,3229.874807087602,3.5297330463211236e-10,3.3643849577124267e-10,2833338763.107888,2972547963.814897,0.0004438821780153,0.0001479607260051,21.55580707740784,1.3497762064462306,2.606542862801592,0.0259481087914771,1.5022538588252523,0.2197808560910851,6.138301309021042e-08,0.0098840780301575,0.0041845438946537,0.0529885173785985,0.0644860163609373,0.0669685673941382,0.019364112306087,0.0002415071149632,0.0016635136115492,0.0,0.1.1,1300.0,0.4955129121219953,True,1200.0,50.0,8000.0,10.0,500.22709297446187,0.0254247970574258,-0.0007441955884749,1.3417956505604995,-0.0002641439967249,1.101660838341629,,,,,,,,CCCCC1(CC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CCCC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CCCC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CCCC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CCCC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CCCC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CCCC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CCCC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CCCC)COC(=O)c2cccc(c2)C(=O)OCC(CC)(CCCC)COC(=O)c2cccc(c2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
03a24cf8-53a9-48e8-b18a-d528b9f7a378,PE501,CH3,,*C(=O)CSCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE501,1,wb97m-d3bj,RESP,,,,,,,310.4149999999996,289.9200000000001,-3475678.671625024,-9.256271114462333,0.9738692961819774,1.7326676073106,0.6303222071074147,-1.609252811201491,-0.123029843090102,30.79103488898818,33.04399744387169,28.62575676137884,30.703350461714013,-3.292968692475988,-0.9076923130761746,-0.5446213603701822,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,23,10,997/997/997/997/997/997/997/997/997/997,997.0,0.0,7169.614999999981/7169.614999999981/7169.614999999981/7169.614999999981/7169.614999999981/7169.614999999981/7169.614999999981/7169.614999999981/7169.614999999981/7169.614999999981,7169.614999999981,7169.614999999981,1.0,1.1725948665,21.581529519999982,0.1049022297694947,5.49428393807035e-13,3137.642446572207,3017.9628345137658,2.2903638197744287e-10,2.2030678000691514e-10,4366394434.922205,4539308733.312879,0.0003269629161223,0.0001089876387074,32.091768486976626,1.7245883026860944,2.970308299896449,0.0228559048157563,1.4985726532972483,0.1943235155441202,5.2817022979444734e-08,0.0121045569751224,-0.0037898076591572,0.054371471429133,0.0591380893872603,0.0674969056796463,0.0050965145588649,0.0,-9.421482674965756e-05,0.0,0.1.1,1550.0,0.4365761086181086,True,1550.0,50.0,8000.0,10.0,403.5581170075512,0.0245245243011839,-0.0006539908623689,1.40771147745863,-0.0002103189049996,1.2286640577736392,,,,,,,,O=C1CSCC(=O)OCC2CC3CC2C2CC(COC(=O)CSCC(=O)OCC4CC5CC4C4CC(COC(=O)CSCC(=O)OCC6CC7CC6C6CC(COC(=O)CSCC(=O)OCC8CC9CC8C8CC(COC(=O)CSCC(=O)OCC%10CC%11CC%10C%10CC(COC(=O)CSCC(=O)OCC%12CC%13CC%12C%12CC(COC(=O)CSCC(=O)OCC%14CC%15CC%14C%14CC(COC(=O)CSCC(=O)OCC%16CC%17CC%16C%16CC(COC(=O)CSCC(=O)OCC%18CC%19CC%18C%18CC(COC(=O)CSCC(=O)OCC%20CC%21CC%20C%20CC(CO1)CC%21%20)CC%19%18)CC%17%16)CC%15%14)CC%13%12)CC%11%10)CC98)CC76)CC54)CC32,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
c03d2a7e-2e17-4e79-8909-62bd871582d0,PE502,CH3,,*C(=O)CCCCCCCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE502,1,wb97m-d3bj,RESP,,,,,,,348.48299999999944,355.4320000000001,-2946436.968773477,-9.74120564009648,1.6946044689985236,1.5002986152999953,-0.3124195632251213,0.4761825590173988,1.3879986030515123,37.39264773034512,46.76297900577095,33.28231809412512,32.132646091139286,-0.7384098001946212,-1.0185198989705948,-0.2804618794594627,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,977/977/977/977/977/977/977/977/977/977,977.0,0.0,5954.280999999962/5954.280999999962/5954.280999999962/5954.280999999962/5954.280999999962/5954.280999999962/5954.280999999962/5954.280999999962/5954.280999999962/5954.280999999962,5954.280999999961,5954.280999999963,1.0000000000000002,1.05436340275,20.637861914999995,0.1121416925159666,7.12240656956299e-13,3683.991746081809,3583.792655195464,2.726853773076191e-10,2.652752790918761e-10,3669832993.3529487,3772516470.5724,0.0003094697871936,0.0001031565957312,31.843299374580383,1.3297240941304092,2.5278015772720206,0.0546505506566928,1.4825914754717875,0.2237720119363164,5.7609856720661314e-08,0.001428034440069,0.0029604746841869,0.058293145217998,0.0833441802851115,0.0733079901168777,0.0051213092506079,0.0,-0.0006831220585348,0.0,0.1.1,1350.0,0.4561355745822378,True,1300.0,50.0,8000.0,10.0,374.6786681981709,0.0252142770440464,-0.0006540634209844,1.2683656080439891,-0.0002068454236507,1.1008025644087294,,,,,,,,O=C1CCCCCCCC(=O)OCC2CC3CC2C2CC(COC(=O)CCCCCCCC(=O)OCC4CC5CC4C4CC(COC(=O)CCCCCCCC(=O)OCC6CC7CC6C6CC(COC(=O)CCCCCCCC(=O)OCC8CC9CC8C8CC(COC(=O)CCCCCCCC(=O)OCC%10CC%11CC%10C%10CC(COC(=O)CCCCCCCC(=O)OCC%12CC%13CC%12C%12CC(COC(=O)CCCCCCCC(=O)OCC%14CC%15CC%14C%14CC(COC(=O)CCCCCCCC(=O)OCC%16CC%17CC%16C%16CC(COC(=O)CCCCCCCC(=O)OCC%18CC%19CC%18C%18CC(COC(=O)CCCCCCCC(=O)OCC%20CC%21CC%20C%20CC(CO1)CC%21%20)CC%19%18)CC%17%16)CC%15%14)CC%13%12)CC%11%10)CC98)CC76)CC54)CC32,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
355348a9-8834-4840-a4e3-ee243e955472,PE503,CH3,,*C(=O)CCCCCCCCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE503,1,wb97m-d3bj,RESP,,,,,,,362.5099999999994,372.2800000000001,-3049721.483609813,-9.811998185294804,1.793222108674433,2.755067131470461,-1.038044675371506,2.0636648550082186,-1.5013812031078737,39.02701031462362,46.79034451398744,34.90370058121405,35.38698584866935,-0.082384293351901,-0.963664277465867,-2.1479378757158227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17,10,1028/1028/1028/1028/1028/1028/1028/1028/1028/1028,1028.0,0.0,6192.739999999965/6192.739999999965/6192.739999999965/6192.739999999965/6192.739999999965/6192.739999999965/6192.739999999965/6192.739999999965/6192.739999999965/6192.739999999965,6192.739999999964,6192.739999999967,1.0000000000000004,1.04268151515,19.29941073500001,0.1024269736284093,6.799865474669633e-13,3457.413125510812,3360.2278991339176,2.593897682521414e-10,2.5210422627484067e-10,3855460884.450745,3966970572.8419366,0.00029582540803,9.860846934336212e-05,22.46972104072571,1.452161313828293,2.637213043282317,0.0548611624750168,1.4781920475547228,0.2372278829215973,6.580558925679002e-08,0.0057768952030486,0.0038435597540799,0.0549815185114786,0.0663504981575692,0.0950587362173045,0.0101683173225156,0.0,0.0010483577556007,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1CCCCCCCCC(=O)OCC2CC3CC2C2CC(COC(=O)CCCCCCCCC(=O)OCC4CC5CC4C4CC(COC(=O)CCCCCCCCC(=O)OCC6CC7CC6C6CC(COC(=O)CCCCCCCCC(=O)OCC8CC9CC8C8CC(COC(=O)CCCCCCCCC(=O)OCC%10CC%11CC%10C%10CC(COC(=O)CCCCCCCCC(=O)OCC%12CC%13CC%12C%12CC(COC(=O)CCCCCCCCC(=O)OCC%14CC%15CC%14C%14CC(COC(=O)CCCCCCCCC(=O)OCC%16CC%17CC%16C%16CC(COC(=O)CCCCCCCCC(=O)OCC%18CC%19CC%18C%18CC(COC(=O)CCCCCCCCC(=O)OCC%20CC%21CC%20C%20CC(CO1)CC%21%20)CC%19%18)CC%17%16)CC%15%14)CC%13%12)CC%11%10)CC98)CC76)CC54)CC32,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
a8cb55db-162e-438e-b4c5-79b8d0ce7ed8,PE504,CH3,,*C(=O)CN(C)CC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,[ERROR: The system is partially oriented.],3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,,True,False,False,*C(=O)CN(C)CC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE504,1,wb97m-d3bj,RESP,,,,,,,307.38999999999953,300.90400000000005,-2678701.8732063635,-8.946432699459697,1.407814100751212,2.6861983030227288,2.436681687837604,-1.115337497355237,0.1851106218249778,31.122502511955258,38.222114825734245,27.254027563620745,27.89136514651077,-2.2679687706599525,-0.7800866499541619,-0.9227208688267916,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,995/995/995/995/995/995/995/995/995/995,995.0,0.0,6485.259999999969/6485.259999999969/6485.259999999969/6485.259999999969/6485.259999999969/6485.259999999969/6485.259999999969/6485.259999999969/6485.259999999969/6485.259999999969,6485.259999999968,6485.25999999997,1.0000000000000002,1.1247514372,18.180246775000008,0.0938519582483922,7.384687958869191e-13,3430.1557593016064,3346.251298258078,2.435355824414658e-10,2.3757595633408237e-10,4106765143.0950375,4209682319.081476,0.000276461395282,9.21537984273356e-05,15.65923668384552,1.6397145202262255,2.848845249721645,0.1423645775523783,1.4863144786670888,,,,,,,,,,,,0.1.1,1400.0,0.4119267246728162,True,1450.0,50.0,8000.0,10.0,403.80865316313856,0.0424760410472854,-0.0006297099317773,1.3369676508426411,-0.0002208006431486,1.171846541735594,,,,,,,,CN1CC(=O)OCC2CC3C4CC(COC(=O)CN(C)CC(=O)OCC5CC6C7CC(COC(=O)CN(C)CC(=O)OCC8CC9C%10CC(COC(=O)CN(C)CC(=O)OCC%11CC%12C%13CC(COC(=O)CN(C)CC(=O)OCC%14CC%15C%16CC(COC(=O)CN(C)CC(=O)OCC%17CC%18C%19CC(COC(=O)CN(C)CC(=O)OCC%20CC%21C%22CC(COC(=O)CN(C)CC(=O)OCC%23CC%24C%25CC(COC(=O)CN(C)CC(=O)OCC%26CC%27C%28CC(COC(=O)CN(C)CC(=O)OCC%29CC%30C%31CC(COC(=O)C1)C(C%31)C%30C%29)C(C%28)C%27C%26)C(C%25)C%24C%23)C(C%22)C%21C%20)C(C%19)C%18C%17)C(C%16)C%15C%14)C(C%13)C%12C%11)C(C%10)C9C8)C(C7)C6C5)C(C4)C3C2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,True,False,False,False,False,False,,,GAFF2_mod
b164bac3-11be-4949-a4db-40234277c51b,PE505,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE505,1,wb97m-d3bj,RESP,,,,,,,376.45199999999966,353.0400000000001,-3234158.104696469,-8.869949417687387,-0.4649365282179517,1.4576125342435684,-0.4437713259522706,-1.3335872074898818,0.3863243071123805,43.60619421102126,49.97129953913298,49.5459030012834,31.301380092647403,8.133822007523381,-1.830148082517932,5.583511377867786,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,19,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,7182.658000000003/7182.658000000003/7182.658000000003/7182.658000000003/7182.658000000003/7182.658000000003/7182.658000000003/7182.658000000003/7182.658000000003/7182.658000000003,7182.658000000003,7182.658000000003,1.0,1.12465665545,22.05984821,0.1071103422291794,4.183406022974437e-13,3150.240742271091,3081.7661259014303,2.746032323230228e-10,2.6862781917143824e-10,3642466815.871953,3723354714.563338,0.0002651897208904,8.839657363013723e-05,38.62399216842651,1.2194015685385182,2.687830337655334,0.0658308630634885,1.5711234098939573,0.2030570337109516,5.7313157598896014e-08,0.0107820627953023,0.0062359852960093,0.0443817146636946,0.0793243249874184,0.0570407709163412,0.0054938651631714,6.50807874708147e-05,-0.0002667708984567,0.0,0.1.1,1700.0,0.4081283098074972,True,1800.0,50.0,8000.0,10.0,575.5841022854711,0.0438826201695777,-0.0006406655208437,1.4301481222464674,-0.0001799558979441,1.1649709875355203,,,,,,,,O=C1OCC2CC3C4CC(COC(=O)c5ccc6cc(ccc6c5)C(=O)OCC5CC6C7CC(COC(=O)c8ccc9cc(ccc9c8)C(=O)OCC8CC9C%10CC(COC(=O)c%11ccc%12cc(ccc%12c%11)C(=O)OCC%11CC%12C%13CC(COC(=O)c%14ccc%15cc(ccc%15c%14)C(=O)OCC%14CC%15C%16CC(COC(=O)c%17ccc%18cc(ccc%18c%17)C(=O)OCC%17CC%18C%19CC(COC(=O)c%20ccc%21cc(ccc%21c%20)C(=O)OCC%20CC%21C%22CC(COC(=O)c%23ccc%24cc(ccc%24c%23)C(=O)OCC%23CC%24C%25CC(COC(=O)c%26ccc%27cc(ccc%27c%26)C(=O)OCC%26CC%27C%28CC(COC(=O)c%29ccc%30cc(ccc%30c%29)C(=O)OCC%29CC%30C%31CC(COC(=O)c%32ccc%33cc1ccc%33c%32)C(C%31)C%30C%29)C(C%28)C%27C%26)C(C%25)C%24C%23)C(C%22)C%21C%20)C(C%19)C%18C%17)C(C%16)C%15C%14)C(C%13)C%12C%11)C(C%10)C9C8)C(C7)C6C5)C(C4)C3C2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
fdca70c0-2e52-4a42-950e-9f23c6ef4f33,PE506,CH3,,*C(=O)COCCOCC(=O)OCC(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COCCOCC(=O)OCC(C)CO*,PE506,1,wb97m-d3bj,RESP,,,,,,,232.2320000000001,221.12800000000004,-2214982.855909737,-9.748745876558992,1.1134242819107845,0.742256754354899,0.6171482412318331,-0.0886281353982346,0.402763195123085,21.106443385278805,25.386474535802467,19.770151108699032,18.16270451133491,0.9452267098759556,-0.7376661573527401,-0.1930659114763547,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7229.26199999996/7229.26199999996/7229.26199999996/7229.26199999996/7229.26199999996/7229.26199999996/7229.26199999996/7229.26199999996/7229.26199999996/7229.26199999996,7229.261999999961,7229.261999999961,1.0,1.19280844075,21.648419965,0.1047055797066444,5.838282103587323e-13,3286.767117972929,3153.5157732605853,2.1534119301488223e-10,2.0660590634196515e-10,4644152916.441385,4840394013.973352,0.0003376815024464,0.0001125605008154,20.258621156692502,2.0573993849343752,3.186593155654077,0.0499872058227915,1.4591757161903778,0.2092236724187381,5.336680262986731e-08,0.0094532909472749,0.0049508706984872,0.0630931763403847,0.0588345609932624,0.0598868100671751,0.0119554228626718,0.0,0.0010495405094818,0.0,0.1.1,1250.0,0.3689788099492359,True,1350.0,50.0,8000.0,10.0,383.9254434054554,0.0111507278390926,-0.0008177893572591,1.445253668881943,-0.0003344506383418,1.2596876369066126,,,,,,,,CC1COC(=O)COCCOCC(=O)OCC(C)COC(=O)COCCOCC(=O)OCC(C)COC(=O)COCCOCC(=O)OCC(C)COC(=O)COCCOCC(=O)OCC(C)COC(=O)COCCOCC(=O)OCC(C)COC(=O)COCCOCC(=O)OCC(C)COC(=O)COCCOCC(=O)OCC(C)COC(=O)COCCOCC(=O)OCC(C)COC(=O)COCCOCC(=O)OCC(C)COC(=O)COCCOCC(=O)OC1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
c4b8d013-3e58-458f-9c54-a1264ecd35b0,PE507,CH3,,*C(=O)c(ccc1)cc1C(=O)OCC(C)(C)C(C(C)C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCC(C)(C)C(C(C)C)O*,PE507,1,wb97m-d3bj,RESP,,,,,,,276.3319999999996,272.44000000000005,-2426941.5363854114,-10.045635159161884,-0.1223169299464196,2.72867700033925,-1.6833977747399829,0.952512439461803,-1.9247259952656663,30.14454671716065,35.044448654966885,28.16738272015971,27.221808776355378,1.1417553424475486,3.642987272797836,-2.991873605655748,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984/6938.369999999984,6938.369999999984,6938.369999999984,1.0000000000000002,1.0657093157000002,17.674625804999994,0.087618488036509,7.694042243090349e-13,3326.826781574363,3207.124520400823,3.3743312411049123e-10,3.252678636231929e-10,2964473400.2463417,3074935911.93598,0.0003782641274737,0.0001260880424912,16.296796996116637,1.290762007147002,2.53561677600514,0.0435957317932063,1.4982839413335969,0.1886181362035468,5.32003510502649e-08,0.0097317985097492,0.0055701549869076,0.0463614761120438,0.0535631345334418,0.0630362100315476,0.0103141633397418,9.91120782911663e-05,-5.791338817638327e-05,0.0,,,,,,,,,,,,,,,,,,,,,,CC(C)C1OC(=O)c2cccc(c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cccc(c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cccc(c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cccc(c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cccc(c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cccc(c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cccc(c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cccc(c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cccc(c2)C(=O)OCC(C)(C)C(C(C)C)OC(=O)c2cccc(c2)C(=O)OCC1(C)C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
4951d398-2b0b-4267-a82d-f94adb0a0617,PE509,CH3,,*C(=O)COCCOCC(=O)OC(CC1)CCC1O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COCCOCC(=O)OC(CC1)CCC1O*,PE509,1,wb97m-d3bj,RESP,,,,,,,258.27000000000004,243.17600000000004,-2418419.806827296,-9.34169787691392,1.7240887279481736,5.358411415955882,-4.137493832717445,-0.9231184232316316,-3.2774334567709804,23.697845589539867,26.90228079907892,20.70666488941264,23.48459108012804,0.2253415603902332,-0.609420603898112,-0.5522002237090211,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,7261.629999999965/7261.629999999965/7261.629999999965/7261.629999999965/7261.629999999965/7261.629999999965/7261.629999999965/7261.629999999965/7261.629999999965/7261.629999999965,7261.629999999964,7261.629999999965,1.0000000000000002,1.18299209035,23.461809264999992,0.113172531325611,2.680020746625208e-13,3045.4981045014006,2983.538256187393,2.0729090431476344e-10,2.0306961683242679e-10,4825591709.310412,4925501544.859515,0.0002244818697664,7.482728992214511e-05,34.435103937149044,1.8181612210790643,2.9493363989567976,0.0602346173246296,1.4598545057223111,0.2079669722832737,5.772370449079893e-08,0.0168745198649276,0.0073019060671724,0.0604255417319852,0.052281849629359,0.060644795920039,0.0084675805714492,0.0,0.001970778498341,0.0,0.1.1,1350.0,0.3950312575055963,True,1400.0,50.0,8000.0,10.0,353.4144034752032,0.0408599792542178,-0.0007183822059354,1.408521037422492,-0.0002311664278273,1.236331963838691,,,,,,,,O=C1COCCOCC(=O)OC2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)O1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
0dfb79e7-5884-4d47-afa9-85e5af01f183,PE510,CH3,,*C(=O)COCCOCC(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COCCOCC(=O)OCC(CC)(CC)CO*,PE510,1,wb97m-d3bj,RESP,,,,,,,274.31299999999965,269.6960000000001,-2524827.370747671,-9.500657469396662,1.955688590707208,3.74110363007308,-2.1482252190570232,-2.9610404512129858,-0.7830863460907638,26.425068089988585,29.626549415713114,26.54439435069088,23.10426050356176,-0.3600167717642118,-1.079962050639553,-0.6345214398587429,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,992/992/992/992/992/992/992/992/992/992,992.0,0.0,6613.5819999999585/6613.5819999999585/6613.5819999999585/6613.5819999999585/6613.5819999999585/6613.5819999999585/6613.5819999999585/6613.5819999999585/6613.5819999999585/6613.5819999999585,6613.581999999959,6613.581999999958,1.0,1.10596412545,21.530622110000003,0.1098486017039005,1.1950500931319952e-12,4540.383357235357,3761.784617501328,4.0333136050632237e-10,3.3415815979799576e-10,2479667733.6062,2992832864.2536154,0.0010744805803827,0.0003581601934609,30.871243997573853,1.728937819155575,2.831508184296977,0.0788191301991785,1.4500242636388545,0.2149021483027081,4.2796395667849134e-08,0.0060356756948132,-0.0032011155518724,0.0544011310602413,0.0847723994649314,0.0665860291851158,0.0055404294556112,0.0,0.0007675989938675,0.0,,,,,,,,,,,,,,,,,,,,,,CCC1(CC)COC(=O)COCCOCC(=O)OCC(CC)(CC)COC(=O)COCCOCC(=O)OCC(CC)(CC)COC(=O)COCCOCC(=O)OCC(CC)(CC)COC(=O)COCCOCC(=O)OCC(CC)(CC)COC(=O)COCCOCC(=O)OCC(CC)(CC)COC(=O)COCCOCC(=O)OCC(CC)(CC)COC(=O)COCCOCC(=O)OCC(CC)(CC)COC(=O)COCCOCC(=O)OCC(CC)(CC)COC(=O)COCCOCC(=O)OCC(CC)(CC)COC(=O)COCCOCC(=O)OC1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
c7cd79cb-8a0f-42ec-b72e-6c9dcdbced55,PE511,CH3,,*C(=O)COCCOCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COCCOCC(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE511,1,wb97m-d3bj,RESP,,,,,,,338.3999999999996,322.95200000000006,-3031709.8804625203,-9.805812136724542,1.135887421807564,2.10617956772541,-0.70509616574783,0.891575790896065,1.773111496110653,32.51519517452377,34.15950814181049,34.14176170643042,29.244315675330395,1.101765025646424,1.7768380946611062,2.7066664452024347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,20,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008.0,0.0,6798.069999999973/6798.069999999973/6798.069999999973/6798.069999999973/6798.069999999973/6798.069999999973/6798.069999999973/6798.069999999973/6798.069999999973/6798.069999999973,6798.069999999973,6798.069999999973,1.0,1.15411043515,19.73656040500001,0.0990467178659088,7.63521996849799e-13,3402.8557535243403,3247.561947399989,2.4818439709705045e-10,2.3685661526522136e-10,4030560095.201265,4222976156.94997,0.0003844947344423,0.0001281649114807,22.806018774986267,1.7492902196525295,2.9144092935526604,0.0966775935209054,1.4714343593582866,0.2233786610472443,5.6878845901890443e-08,0.0096681193867175,0.0080223962735947,0.0590748920177908,0.0594756253913962,0.0782032621886815,0.0065221045456751,0.0,0.0024122612433881,0.0,0.1.1,1400.0,0.4490597769136338,True,1400.0,50.0,8000.0,10.0,417.8987324591467,0.0274283376802049,-0.0007194017049722,1.4091510955150697,-0.000237144712446,1.2076165096187883,,,,,,,,O=C1COCCOCC(=O)OCC2CC3CC2C2CC(COC(=O)COCCOCC(=O)OCC4CC5CC4C4CC(COC(=O)COCCOCC(=O)OCC6CC7CC6C6CC(COC(=O)COCCOCC(=O)OCC8CC9CC8C8CC(COC(=O)COCCOCC(=O)OCC%10CC%11CC%10C%10CC(COC(=O)COCCOCC(=O)OCC%12CC%13CC%12C%12CC(COC(=O)COCCOCC(=O)OCC%14CC%15CC%14C%14CC(COC(=O)COCCOCC(=O)OCC%16CC%17CC%16C%16CC(COC(=O)COCCOCC(=O)OCC%18CC%19CC%18C%18CC(COC(=O)COCCOCC(=O)OCC%20CC%21CC%20C%20CC(CO1)CC%21%20)CC%19%18)CC%17%16)CC%15%14)CC%13%12)CC%11%10)CC98)CC76)CC54)CC32,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
a2940aca-1943-4e77-8d7c-e146543a3040,PE512,CH3,,*C(=O)C(CC1)CCC1C(=O)OC(C)C(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OC(C)C(C)O*,PE512,1,wb97m-d3bj,RESP,,,,,,,226.27200000000013,224.92000000000004,-2023362.3514028627,-9.828525829284654,1.6294435037857176,1.669422836874388,-0.1533515329706528,-1.4641789887965206,0.7871694889793929,22.549072355530644,26.307918080732488,19.962932060791776,21.37636692506768,-1.7298770853651535,0.173594069100918,-1.333704784483428,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,29,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997/6591.95799999997,6591.95799999997,6591.95799999997,1.0,1.0696121567,17.107740554999992,0.0874548695714143,6.53067328692802e-13,3331.663661948734,3186.5513571851657,2.9459673665485565e-10,2.8176593079770017e-10,3394687032.264367,3549238074.9249973,0.0003901554195966,0.0001300518065322,13.785227533340452,1.4110003781673552,2.5143120484885584,0.0485136914043536,1.4502798593103343,0.2018488371275,5.664202474712208e-08,0.0056919512975785,-0.0009561809501636,0.0553674752585766,0.0703970593117193,0.0650932275556579,0.0056495669010005,0.0,0.0006057377531305,0.0,0.1.1,1350.0,0.3755943062355884,True,1450.0,50.0,8000.0,10.0,445.6963400546855,0.0169804735483208,-0.0006875823571825,1.311786379557882,-0.0002780706149011,1.1292684948136154,,,,,,,,CC1OC(=O)C2CCC(CC2)C(=O)OC(C)C(C)OC(=O)C2CCC(CC2)C(=O)OC(C)C(C)OC(=O)C2CCC(CC2)C(=O)OC(C)C(C)OC(=O)C2CCC(CC2)C(=O)OC(C)C(C)OC(=O)C2CCC(CC2)C(=O)OC(C)C(C)OC(=O)C2CCC(CC2)C(=O)OC(C)C(C)OC(=O)C2CCC(CC2)C(=O)OC(C)C(C)OC(=O)C2CCC(CC2)C(=O)OC(C)C(C)OC(=O)C2CCC(CC2)C(=O)OC(C)C(C)OC(=O)C2CCC(CC2)C(=O)OC1C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
0bc06262-b388-43a6-9e15-ec196f48415c,PE513,CH3,,*C(=O)COC(=O)OC(C)C(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COC(=O)OC(C)C(C)O*,PE513,1,wb97m-d3bj,RESP,,,,,,,174.15200000000007,160.67200000000005,-1707722.2796941912,-10.2622360422643,1.4120999087416648,2.700858466369277,2.573049876989101,0.798703401938426,-0.1900622572131594,15.036916303514742,17.625140534636,14.217426208883564,13.268182167024664,-0.0828163559254953,-0.478947621092414,0.4566929243892528,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,45,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7866.909999999966/7866.909999999966/7866.909999999966/7866.909999999966/7866.909999999966/7866.909999999966/7866.909999999966/7866.909999999966/7866.909999999966/7866.909999999966,7866.909999999965,7866.909999999967,1.0000000000000002,1.1819251941500002,20.352664340000004,0.09357045927722,1.892029655988156e-13,2783.8866879069883,2698.0882677077984,2.8274123108333037e-10,2.7402814678891434e-10,3537414416.5400114,3649913250.6695433,0.0003089859381303,0.0001029953127101,28.810891607284542,1.4113027789153043,2.4513280744151507,0.0512976169298729,1.4282945408772822,0.2190562232259733,6.657544088147858e-08,0.0170432897899511,-0.0004293239243048,0.0744713952451949,0.0337968319084609,0.0737346529147335,0.0185571884714447,0.0,0.0018821888204929,0.0,0.1.1,1300.0,0.4587979345045238,True,1250.0,50.0,8000.0,10.0,449.68135873200765,0.0264073207598333,-0.0009088741061633,1.528164343109503,-0.0002836312931636,1.2470043054223932,,,,,,,,CC1OC(=O)COC(=O)OC(C)C(C)OC(=O)COC(=O)OC(C)C(C)OC(=O)COC(=O)OC(C)C(C)OC(=O)COC(=O)OC(C)C(C)OC(=O)COC(=O)OC(C)C(C)OC(=O)COC(=O)OC(C)C(C)OC(=O)COC(=O)OC(C)C(C)OC(=O)COC(=O)OC(C)C(C)OC(=O)COC(=O)OC(C)C(C)OC(=O)COC(=O)OC1C,15,False,False,False,False,False,False,False,False,True,False,False,False,False,False,True,False,False,False,False,False,False,,,GAFF2_mod
9ef1fe93-ceb5-4f85-9ee8-0f9941c98b0a,PE515,CH3,,*C(=O)CCCCCC(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCC(=O)OCC(CC)(CCCC)CO*,PE515,1,wb97m-d3bj,RESP,,,,,,,284.39599999999945,301.84800000000007,-2439581.1538932924,-9.765026685901596,1.8697969393097404,2.984907435632904,-2.7844130551305226,1.0285464973451464,-0.3143380990499526,30.047667192478368,34.12053552847662,30.71170129519864,25.310764753759845,-2.1539228261969248,0.5618199752190933,-1.50151031554778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595,6002.38599999996,6002.385999999958,0.9999999999999996,0.98509454367,18.665492040000004,0.1009357676978966,8.5375815119667e-13,3809.073341045724,3676.113731479535,3.1542545927698987e-10,3.045254314166287e-10,3179887528.0152645,3296105323.676767,0.0003686495451133,0.0001228831817044,16.535782948017122,1.3557027897033604,2.423750787589777,0.0546678601087347,1.4380709293655918,0.2439151407064716,6.500421395194459e-08,0.0166222985225697,0.0079326577634764,0.0647237775223158,0.0673373052550954,0.0746114385979065,0.012407243436903,0.0,0.0002804196082045,0.0,0.1.1,1100.0,0.3758600596421991,True,1150.0,50.0,8000.0,10.0,406.9525059329678,0.0136118007730767,-0.0007096422264279,1.2118078395851202,-0.0003174614745315,1.0522088998222268,,,,,,,,CCCCC1(CC)COC(=O)CCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
f825cd53-3c71-42c0-9c4b-6eca235f8907,PE517,CH3,,*C(=O)c(ccc1)cc1C(=O)OCC(C)(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCC(C)(C)CO*,PE517,1,wb97m-d3bj,RESP,,,,,,,234.2510000000001,222.64800000000005,-2117114.82775246,-10.041149703671694,-0.1010049500521445,2.872662943012195,-1.9402165785815304,-2.0710792929717865,0.4454015879813975,25.098062403200554,31.14546276765205,27.11001931093868,17.038705131010932,1.8108952154164784,-1.964145726233232,-0.0064956616987581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994/7526.101999999994,7526.101999999994,7526.101999999994,1.0,1.13296978055,20.270033994999995,0.0957001056191822,1.268051846542159e-12,3109.4081561136786,3060.434951297575,2.7693462281261245e-10,2.7254896423141427e-10,3611366517.661968,3669294754.306855,0.0002243180601672,7.477268672243019e-05,24.92695085811615,1.5672780933067436,2.89134083962762,0.0512019858305924,1.524487699629248,0.2041280158124829,5.7943744144459534e-08,0.016999437395601,0.0128066010087416,0.0573832387356692,0.0392231043501566,0.056843472679742,0.0190660202674323,0.0002231981143023,0.0015829432608376,0.0,,,,,,,,,,,,,,,,,,,,,,CC1(C)COC(=O)c2cccc(c2)C(=O)OCC(C)(C)COC(=O)c2cccc(c2)C(=O)OCC(C)(C)COC(=O)c2cccc(c2)C(=O)OCC(C)(C)COC(=O)c2cccc(c2)C(=O)OCC(C)(C)COC(=O)c2cccc(c2)C(=O)OCC(C)(C)COC(=O)c2cccc(c2)C(=O)OCC(C)(C)COC(=O)c2cccc(c2)C(=O)OCC(C)(C)COC(=O)c2cccc(c2)C(=O)OCC(C)(C)COC(=O)c2cccc(c2)C(=O)OCC(C)(C)COC(=O)c2cccc(c2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
15174717-1b77-46e9-be95-edbe0bdd4f8f,PE519,CH3,,*C(=O)COCCOCC(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COCCOCC(=O)OCC(CC)(CCCC)CO*,PE519,1,wb97m-d3bj,RESP,,,,,,,302.3669999999995,302.77600000000007,-2731364.813217094,-9.355624005767956,1.6935531994619977,2.2116836307189547,-0.7695918723799795,-2.068385445251816,-0.1451016272386446,29.76298588783006,35.85881921297375,27.23993694916079,26.190201501355645,0.7442687358488085,0.1844602593212892,0.347622049513798,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,995/995/995/995/995/995/995/995/995/995,995.0,0.0,6379.776999999957/6379.776999999957/6379.776999999957/6379.776999999957/6379.776999999957/6379.776999999957/6379.776999999957/6379.776999999957/6379.776999999957/6379.776999999957,6379.776999999957,6379.776999999956,1.0,1.07633467135,17.654932610000014,0.0920413044451404,3.6524002904183013e-13,3574.5100393641105,3417.9519569943577,2.7527215518732147e-10,2.6320542249496303e-10,3633894786.717469,3800206720.1261954,0.00039293153684,0.0001309771789466,17.413812398910522,1.6634025135330917,2.757606958795396,0.0675074361789185,1.4471366366940974,0.2327887635325691,6.050596087363575e-08,0.0094226420198661,0.0044770395096957,0.0592086884040251,0.066308988772646,0.0834427997099723,0.0087758106946477,0.0,0.0011527944217159,0.0,0.1.1,1200.0,0.4830120184990283,True,1150.0,50.0,8000.0,10.0,412.9604997811161,0.0138019578759102,-0.0007884834444104,1.3310138297563676,-0.0003265801663627,1.140266021203283,,,,,,,,CCCCC1(CC)COC(=O)COCCOCC(=O)OCC(CC)(CCCC)COC(=O)COCCOCC(=O)OCC(CC)(CCCC)COC(=O)COCCOCC(=O)OCC(CC)(CCCC)COC(=O)COCCOCC(=O)OCC(CC)(CCCC)COC(=O)COCCOCC(=O)OCC(CC)(CCCC)COC(=O)COCCOCC(=O)OCC(CC)(CCCC)COC(=O)COCCOCC(=O)OCC(CC)(CCCC)COC(=O)COCCOCC(=O)OCC(CC)(CCCC)COC(=O)COCCOCC(=O)OCC(CC)(CCCC)COC(=O)COCCOCC(=O)OC1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
a871b9e4-6232-4d7e-ad4f-7e4ba72951bf,PE520,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(CC)(CCCC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(CC)(CCCC)CO*,PE520,1,wb97m-d3bj,RESP,,,,,,,340.4189999999996,334.72800000000007,-2933819.9586652573,-8.943130617036779,-0.5378997208691224,1.6739834906320177,-1.4517974319460425,0.748037801798287,-0.3673477787930893,40.680888220399645,52.30874165518403,36.03926819493306,33.69465481108185,6.744319787578481,-4.739213428774077,3.2031951180119984,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,20,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992/6838.449999999992,6838.449999999992,6838.4499999999925,1.0000000000000002,1.06860383725,20.38868448500002,0.1019564251690417,1.0294770230388193e-12,3634.345468453361,3342.099280432719,4.592197923422695e-10,4.2225038595206775e-10,2179373389.9486346,2369439229.638285,0.000690148026732,0.000230049342244,22.9534434671402,1.3106187579518986,2.73625434002402,0.0530275945057629,1.5574452099743736,0.2545264544896508,6.553751815930879e-08,0.0143755706794534,0.0177604068422798,0.0601736710144211,0.0554526389247113,0.0819602871498626,0.0234988965566977,3.381438269940036e-05,0.0012711689395253,0.0,0.1.1,1300.0,0.4439464187090075,True,1300.0,50.0,8000.0,10.0,552.1023513217729,0.0314342782218816,-0.0007582747786576,1.3958127240635902,-0.0002735160727551,1.1281763027111091,,,,,,,,CCCCC1(CC)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc3cc(ccc3c2)C(=O)OCC(CC)(CCCC)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
505569d5-ef05-43f7-a687-ef5bcfa62826,PE522,CH3,,*C(=O)COCCOCC(=O)OCC(C)(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COCCOCC(=O)OCC(C)(C)CO*,PE522,1,wb97m-d3bj,RESP,,,,,,,246.25900000000013,236.3760000000001,-2318273.2936130743,-9.703877741935669,1.2628575801112885,2.916739358858577,-2.324116633763403,0.8588274160126488,-1.538917096429839,22.77805184936153,27.624308512455304,20.765903240233552,19.943943795395747,0.1299869220870682,1.3367906421032552,-0.1670202665585279,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,28,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,6925.321999999961/6925.321999999961/6925.321999999961/6925.321999999961/6925.321999999961/6925.321999999961/6925.321999999961/6925.321999999961/6925.321999999961/6925.321999999961,6925.321999999961,6925.321999999961,1.0,1.15613195365,19.420986995000007,0.0963845257328012,8.388717524781308e-13,3208.94831614516,3078.3725979800474,2.340994209369387e-10,2.2456766046392275e-10,4274022414.521832,4455192798.364272,0.0003429066573173,0.0001143022191057,31.858296859741213,2.1701939254111093,3.2784107483344096,0.0453328823746378,1.451969980035159,0.226843993813813,6.114446621072613e-08,0.0110224251776157,0.0083700717062604,0.0631490293101429,0.0680460085777087,0.0591660798899971,0.0144123313173013,0.0,0.0026780478347867,0.0,0.1.1,1250.0,0.3983248219374973,True,1300.0,50.0,8000.0,10.0,436.5983018441359,0.0135980459455581,-0.0008294370883014,1.4414730875137118,-0.0003377465163718,1.2268018187764864,,,,,,,,CC1(C)COC(=O)COCCOCC(=O)OCC(C)(C)COC(=O)COCCOCC(=O)OCC(C)(C)COC(=O)COCCOCC(=O)OCC(C)(C)COC(=O)COCCOCC(=O)OCC(C)(C)COC(=O)COCCOCC(=O)OCC(C)(C)COC(=O)COCCOCC(=O)OCC(C)(C)COC(=O)COCCOCC(=O)OCC(C)(C)COC(=O)COCCOCC(=O)OCC(C)(C)COC(=O)COCCOCC(=O)OCC(C)(C)COC(=O)COCCOCC(=O)OC1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
06f145d8-8678-468e-be05-163640455f42,PE525,CH3,,*C(=O)C(CC1)CCC1C(=O)OCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCCCO*,PE525,1,wb97m-d3bj,RESP,,,,,,,212.2450000000001,207.43200000000004,-1920068.805349618,-9.593423254149837,1.857047289448172,4.253970127949762,2.223580978554899,-0.3443333168590826,3.610177841630322,20.38880573181612,22.017750199222423,19.819701056906503,19.328965939319424,-0.0221779583541993,0.2012706366823962,-0.1220361784178167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997,6821.90999999997,6821.909999999969,1.0,1.12370578755,20.22788530500001,0.1012994042210748,4.40479520938196e-13,3343.085139858804,3270.9282142745565,2.2336942038750558e-10,2.1857071594894468e-10,4483877625.196072,4583425825.981864,0.00024464086853,8.154695617666696e-05,21.707790826797485,1.5679331239710763,2.6905068746605822,0.0356658504568948,1.456905539384591,0.2261345687566363,6.019589866307202e-08,0.0131266881538865,0.0093607127146265,0.0641498416332353,0.0530572993999444,0.0763012365075418,0.0096276101466078,0.0,0.0005111802007937,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCCOC(=O)C2CCC(CC2)C(=O)OCCCOC(=O)C2CCC(CC2)C(=O)OCCCOC(=O)C2CCC(CC2)C(=O)OCCCOC(=O)C2CCC(CC2)C(=O)OCCCOC(=O)C2CCC(CC2)C(=O)OCCCOC(=O)C2CCC(CC2)C(=O)OCCCOC(=O)C2CCC(CC2)C(=O)OCCCOC(=O)C2CCC(CC2)C(=O)OCCCOC(=O)C2CCC(CC2)C(=O)OCCCOC(=O)C2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
2ad08412-b74e-4bce-b697-944192857798,PE526,CH3,,*C(=O)CCCCCCCCC(=O)OCCC(C)CCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)OCCC(C)CCO*,PE526,1,wb97m-d3bj,RESP,,,,,,,284.39599999999945,303.09600000000006,-2439553.3300423645,-9.80297042338314,1.8018741411087704,4.152343853278176,0.4395799399186647,3.642553038903853,-1.94436012895,30.642590905061592,37.913602696311294,27.62456360065238,26.389606418221085,0.3905451696889102,-0.7937989134594414,0.258528336617565,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595,6002.38599999996,6002.385999999958,0.9999999999999996,1.002030381955,21.10176176,0.1141101728504831,2.093848714905251e-12,4793.35789631326,3845.587527167514,5.018680499454566e-10,4.025863764626607e-10,1993629445.1770296,2484646743.8220825,0.0012589243879874,0.0004196414626624,33.61429069042206,1.6862303562680725,2.80907393134701,0.0668771737568296,1.456998138323772,0.2680862487405281,5.58153678442196e-08,0.0067481939747879,0.0019867900555828,0.0690552219356873,0.0860535587570039,0.0968055481589309,0.0061181733260666,0.0,0.0013187625324684,0.0,0.1.1,1100.0,0.3781283766915077,True,1150.0,50.0,8000.0,10.0,364.36655080854746,0.00852098632814,-0.0007184863922991,1.2248463607715472,-0.000320728382929,1.0799166468408847,,,,,,,,CC1CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCCC(=O)OCC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
73336dad-070b-407f-a370-8b0965f675b4,PE527,CH3,,*C(=O)c(ccc1)cc1C(=O)OCC(CC1)CCC1CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCC(CC1)CCC1CO*,PE527,1,wb97m-d3bj,RESP,,,,,,,274.31599999999963,263.2080000000001,-2423783.931495456,-9.928635757185951,0.0012601211260486,4.484985086263616,-3.151014975732095,-3.04037646306767,-0.9707248887008312,29.82331068438724,37.1230044366304,26.418827914899936,25.928099701631385,2.850532248097465,3.5770489404436128,-1.8489421449735008,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,26,10,996/996/996/996/996/996/996/996/996/996,996.0,0.0,7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993/7162.285999999993,7162.285999999993,7162.285999999993,1.0,1.1205292544499998,22.448922315,0.1091853829505988,4.143727726026e-13,3109.970966098192,3050.619667217632,2.5328917186453317e-10,2.484578073594201e-10,3948234108.278888,4025062442.858012,0.0002367170211256,7.890567370854599e-05,21.80151775932312,1.3558732274638174,2.6867739155138963,0.0501052600319709,1.526728753921298,0.2239344222846565,6.426008899069595e-08,0.0059307255153223,0.0019037424816711,0.0467361429982711,0.0763063347591434,0.0725598518252506,0.0208437771599076,0.0001426621036697,-0.0004888145585794,0.0,0.1.1,1450.0,0.4647845436459554,True,1400.0,50.0,8000.0,10.0,547.338378954755,0.0303479832977461,-0.0007498299186802,1.455860316284226,-0.0002475954958358,1.1809681414292683,,,,,,,,O=C1OCC2CCC(CC2)COC(=O)c2cccc(c2)C(=O)OCC2CCC(CC2)COC(=O)c2cccc(c2)C(=O)OCC2CCC(CC2)COC(=O)c2cccc(c2)C(=O)OCC2CCC(CC2)COC(=O)c2cccc(c2)C(=O)OCC2CCC(CC2)COC(=O)c2cccc(c2)C(=O)OCC2CCC(CC2)COC(=O)c2cccc(c2)C(=O)OCC2CCC(CC2)COC(=O)c2cccc(c2)C(=O)OCC2CCC(CC2)COC(=O)c2cccc(c2)C(=O)OCC2CCC(CC2)COC(=O)c2cccc(c2)C(=O)OCC2CCC(CC2)COC(=O)c2cccc1c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
41fcb129-9d42-4f0c-84eb-c3402f0d6a89,PE528,CH3,,*C(=O)CCCCCCCC(=O)OCC(CC)(CC)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)OCC(CC)(CC)CO*,PE528,1,wb97m-d3bj,RESP,,,,,,,284.39599999999945,300.84800000000007,-2439589.509532457,-9.867965833327697,1.0191746382504494,5.716057478552496,3.4280138588853992,-1.781395911436071,4.212916173878184,30.0648912493731,32.03910505868096,31.47422729806481,26.681341391373525,0.3828555918897972,1.0456835032839953,-1.2919564568526094,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595/6002.3859999999595,6002.38599999996,6002.385999999958,0.9999999999999996,0.991358586515,18.967065824999985,0.1025665621843908,1.388616928411983e-12,3505.5424365620493,3433.661273880743,3.1091348948749456e-10,3.0458129933094525e-10,3221284667.308095,3289306539.3212185,0.0002701860251101,9.006200837004608e-05,18.097984934806824,1.5196641510648372,2.597781910098913,0.0482720029699208,1.441567812846165,0.2320888555507826,6.678336309795228e-08,0.0084082177196477,0.0024095136886447,0.0674848518605347,0.0639832141889449,0.0801267180656701,0.0101199209832935,0.0,-0.0004435809559531,0.0,0.1.1,1150.0,0.4158471123795461,True,1200.0,50.0,8000.0,10.0,409.4000729939569,0.0115233415651419,-0.0006877070952229,1.2071682507631496,-0.0003271242715521,1.0595456164319892,,,,,,,,CCC1(CC)COC(=O)CCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCC(=O)OCC(CC)(CC)COC(=O)CCCCCCCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
9d7416f0-c01d-44e1-93de-112a6fd220d8,PE532,CH3,,*C(=O)CCCCCC(=O)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCC(=O)OCC(C)O*,PE532,1,wb97m-d3bj,RESP,,,,,,,200.2340000000001,202.50400000000005,-1819932.1246368256,-9.88369673631121,1.7599824378624132,1.68328144307329,0.6306783366404093,1.412498282429562,0.6637242307019698,19.79495987005394,22.34321006510718,18.38761304877808,18.65405649627656,-0.7724002248852069,-0.5790229436384504,0.2885443584910981,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964,6637.791999999963,6637.791999999964,1.0000000000000002,1.0887927814499998,20.525282130000008,0.1044900535643451,6.324233064932057e-13,3274.698490540928,3147.9498475054,2.473340511596728e-10,2.377590861960426e-10,4043284798.397871,4206082119.415819,0.0003372643641862,0.0001124214547287,26.167953303337097,1.670953985874554,2.7891168515999327,0.0582923361424828,1.4553909666221578,0.2403204714435563,6.740222214619767e-08,0.008472724298595,-0.0032051771255876,0.0677839596168612,0.0591519955735606,0.0942713715627519,0.0133710936238021,0.0,0.0004745038935729,0.0,,,,,,,,,,,,,,,,,,,,,,CC1COC(=O)CCCCCC(=O)OC(C)COC(=O)CCCCCC(=O)OC(C)COC(=O)CCCCCC(=O)OC(C)COC(=O)CCCCCC(=O)OC(C)COC(=O)CCCCCC(=O)OC(C)COC(=O)CCCCCC(=O)OC(C)COC(=O)CCCCCC(=O)OC(C)COC(=O)CCCCCC(=O)OC(C)COC(=O)CCCCCC(=O)OC(C)COC(=O)CCCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
b0484a50-5372-4131-8df0-09cd2306f90a,PE533,CH3,,*C(=O)CSCC(=O)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCC(C)O*,PE533,1,wb97m-d3bj,RESP,,,,,,,190.22000000000008,169.77600000000004,-2555715.414145288,-9.418460617871528,0.6833298789326726,1.976699390800222,1.8460376242415075,-0.6827196592017306,-0.1827004061687117,17.323139183030076,20.110310779876805,15.87775601473891,15.981350754474509,-1.660243108658526,-0.4236304053036419,0.7388229737252328,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,45,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,8589.969999999974/8589.969999999974/8589.969999999974/8589.969999999974/8589.969999999974/8589.969999999974/8589.969999999974/8589.969999999974/8589.969999999974/8589.969999999974,8589.969999999974,8589.969999999974,1.0,1.2711070637500002,21.288389939999995,0.0928427142098275,3.493438627214252e-13,2583.140117546887,2505.7292712464823,2.0403036748729262e-10,1.97915968933378e-10,4902146953.831384,5053593660.83775,0.0002585199345337,8.617331151123483e-05,20.28007560825348,2.549168267730069,3.7864934639474215,0.0392598404670682,1.4957690985634622,0.2196060678524685,6.68827681317826e-08,0.0106507188798149,-0.0150772213048466,0.0764395996850741,0.0656690487382541,0.0676020024918709,0.0118132660345256,0.0,0.0025086533277753,0.0,,,,,,,,,,,,,,,,,,,,,,CC1COC(=O)CSCC(=O)OC(C)COC(=O)CSCC(=O)OC(C)COC(=O)CSCC(=O)OC(C)COC(=O)CSCC(=O)OC(C)COC(=O)CSCC(=O)OC(C)COC(=O)CSCC(=O)OC(C)COC(=O)CSCC(=O)OC(C)COC(=O)CSCC(=O)OC(C)COC(=O)CSCC(=O)OC(C)COC(=O)CSCC(=O)O1,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
4f3158aa-cd6a-4c6a-afd8-5170d2316521,PE537,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCO*,PE537,1,wb97m-d3bj,RESP,,,,,,,242.23000000000005,217.38400000000004,-2210896.6713913945,-8.970413462665949,-0.5760156744610921,1.689812402684768,-0.9007010628410146,0.650614791529911,1.2731472596313538,28.21367790789667,43.00343631550908,23.95824904227975,17.6793483659012,-0.831373498782402,-2.12658129464494,4.487852367684809,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35,10,988/988/988/988/988/988/988/988/988/988,988.0,0.0,8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003/8508.12000000003,8508.120000000028,8508.120000000032,1.0000000000000004,1.24500339895,20.647896114999988,0.0905681804131101,5.633818706128757e-13,2776.915300872365,2753.8312112692447,2.6783296621652963e-10,2.6567133064713007e-10,3746341551.707755,3778783691.62306,0.0001543663159767,5.145543865893133e-05,21.248222084999085,1.3132902686806918,3.0436474423362543,0.0478143361886926,1.6523792463159184,0.2260569068646005,6.53859759357194e-08,0.0040800509616869,0.005939860671094,0.0345818528673869,0.0875122583592649,0.0583808870249184,0.0339596393375597,0.0001435174127953,0.0014588402298941,0.0,0.1.1,1550.0,0.4814120357278501,True,1500.0,50.0,8000.0,10.0,589.2246406896339,0.05434811571204,-0.0008143821862356,1.6381216876505098,-0.0002610580378691,1.3120894651443389,,,,,,,,O=C1OCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCOC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
90974f83-31a4-4a12-ab7b-7075ff74605a,PE538,CH3,,*C(=O)CCCC(=O)OCC(C)(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OCC(C)(C)CO*,PE538,1,wb97m-d3bj,RESP,,,,,,,200.2340000000001,201.92000000000004,-1819934.7190689445,-9.927160241458049,1.478899306251802,4.421184090377786,2.3693475427456105,-2.827288154106028,2.437109492071852,19.3341149902676,21.049257285998188,18.62911202778882,18.32397565701578,0.3548518574861798,1.3382836022712512,0.1953948948479166,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965/6637.791999999965,6637.791999999965,6637.791999999966,1.0000000000000002,1.08826545835,19.814952094999995,0.1008739072460915,5.266748527144448e-13,3198.8861210060686,3119.741944546293,2.612301814140156e-10,2.5477122791640435e-10,3828431209.8127,3925527356.209921,0.0002733370429284,9.111234764283066e-05,21.68964989471436,1.6273068378989677,2.7093291109028828,0.0460323351119396,1.4429214368786385,0.2317303147393057,6.656550436553082e-08,0.0144767173139731,0.0053444943878697,0.0677708124971536,0.0584614505605708,0.0822496482627476,0.0031065610913738,0.0,0.0003206306256168,0.0,0.1.1,1250.0,0.4193729087223511,True,1300.0,50.0,8000.0,10.0,379.8989803646455,0.0315070243575276,-0.000748605791387,1.3259750280150029,-0.0002664849917123,1.142817827805982,,,,,,,,CC1(C)COC(=O)CCCC(=O)OCC(C)(C)COC(=O)CCCC(=O)OCC(C)(C)COC(=O)CCCC(=O)OCC(C)(C)COC(=O)CCCC(=O)OCC(C)(C)COC(=O)CCCC(=O)OCC(C)(C)COC(=O)CCCC(=O)OCC(C)(C)COC(=O)CCCC(=O)OCC(C)(C)COC(=O)CCCC(=O)OCC(C)(C)COC(=O)CCCC(=O)OCC(C)(C)COC(=O)CCCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
f8aeefe0-1fbe-4b75-a37e-5b03b959cf62,PE540,CH3,,*C(=O)CCCCCCCC(=O)OCC(C)(C)CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCC(=O)OCC(C)(C)CO*,PE540,1,wb97m-d3bj,RESP,,,,,,,256.34200000000016,268.58400000000006,-2233032.967940041,-9.619175598302474,1.825056982735368,3.444941411742588,-1.3715961855207144,1.248964076840665,-2.9028320600691986,26.75302663603348,28.22170919503074,26.27345102889658,25.76391968417313,0.6186222381938737,-0.4818049894630029,1.2165980827074163,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575/6182.2779999999575,6182.277999999957,6182.2779999999575,1.0000000000000002,1.0184219952,20.883269234999982,0.1109454176767053,9.39376306652538e-13,3596.2977815187314,3436.1869693288945,3.107601623892788e-10,2.969183859275917e-10,3219835314.203001,3369836915.102344,0.0004109538621116,0.0001369846207038,15.96421355342865,1.6441222521876568,2.7431245393105765,0.041802391542679,1.4487933900742782,0.2483972753093681,6.782087869720664e-08,0.0182983007138391,0.0023665657171543,0.0669347207621851,0.051265998105177,0.1009460333516483,0.0066413318065167,0.0,0.0019443248528473,0.0,0.1.1,1200.0,0.4162772530046981,True,1250.0,50.0,8000.0,10.0,405.0535787133497,0.0132331470088026,-0.0007071239497985,1.2369745345028331,-0.0003375346267536,1.0872710565492614,,,,,,,,CC1(C)COC(=O)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(=O)OC1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
6fd00631-5ff6-4a35-a0d3-a54f0da435f5,PE542,CH3,,*C(=O)CCCCCCCCC(=O)OCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCCCCCCC(=O)OCCCO*,PE542,1,wb97m-d3bj,RESP,,,,,,,242.31500000000017,253.13600000000005,-2129734.5217810986,-9.809239120359502,1.7953020842257752,2.2920333857458526,-1.7016231186547188,-0.7712813238379688,-1.3277879811672255,25.400642831431213,32.39024309698048,21.451157576965954,22.360527820347208,-0.0349634348492574,-0.8476480478816018,0.4971460533130439,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959/6087.944999999959,6087.944999999958,6087.94499999996,1.0000000000000002,1.043565311,22.404396900000005,0.1201298197841054,1.3949785897648641e-12,3588.5837719397646,3408.12500854687,2.9072780128946457e-10,2.7607766620836315e-10,3442670046.960795,3624691794.590049,0.0004268185425836,0.0001422728475278,28.401499390602112,1.5972091044918466,2.740544486052728,0.0550431553816624,1.4640134499248567,0.2621108871299501,6.999102232966384e-08,0.0225920778168148,-0.0066298815189792,0.0660987425960321,0.0708449256965474,0.0977494517423133,0.010779068334275,0.0,0.0006765024629465,0.0,0.1.1,1150.0,0.4164358417882587,True,1200.0,50.0,8000.0,10.0,333.0455586106941,0.0125289011807747,-0.0007302900470308,1.2510385372667838,-0.0002870048549166,1.1034043728352532,,,,,,,,O=C1CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC(=O)OCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
9e78686e-7935-4818-85c3-e4723ac708a1,PE543,CH3,,*C(=O)COCCOCC(=O)OCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COCCOCC(=O)OCCCO*,PE543,1,wb97m-d3bj,RESP,,,,,,,218.2050000000001,203.11200000000005,-2111717.409951892,-9.497473673242988,1.5756522610757504,2.0118582561795484,-1.4045581797444924,1.4404131009569718,0.0002475119660183,19.120850559045635,22.747250456665128,16.09940367548376,18.51589754498802,-1.1866861424455522,1.1114056375087302,0.340659225136227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,34,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,7449.039999999962/7449.039999999962/7449.039999999962/7449.039999999962/7449.039999999962/7449.039999999962/7449.039999999962/7449.039999999962/7449.039999999962/7449.039999999962,7449.039999999962,7449.039999999963,1.0000000000000002,1.2315564965,21.455754305000006,0.1019256767062981,9.412258286285625e-13,3305.4229426239444,3136.638735704853,2.0843921350580408e-10,1.9778507763979387e-10,4799066138.462821,5056838692.576962,0.0003795518002252,0.0001265172667417,19.90416324043274,2.1078861381455485,3.230068936349563,0.0778736436958389,1.4567713609911523,0.2250266737966655,5.527803851131904e-08,0.0147418983547407,0.0103986953546143,0.0598742364746179,0.0676350212637147,0.0573500597215009,0.0133111740844465,0.0,0.0017155885430303,0.0,0.1.1,1300.0,0.4265551487504742,True,1300.0,50.0,8000.0,10.0,357.5624942515653,0.0199990249672535,-0.0008538124671574,1.49896693249722,-0.000287940916213,1.2966324893155388,,,,,,,,O=C1COCCOCC(=O)OCCCOC(=O)COCCOCC(=O)OCCCOC(=O)COCCOCC(=O)OCCCOC(=O)COCCOCC(=O)OCCCOC(=O)COCCOCC(=O)OCCCOC(=O)COCCOCC(=O)OCCCOC(=O)COCCOCC(=O)OCCCOC(=O)COCCOCC(=O)OCCCOC(=O)COCCOCC(=O)OCCCOC(=O)COCCOCC(=O)OCCCO1,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
f89010ff-5e25-4751-bd01-3addff8ac0f0,PE544,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCCCO*,PE544,1,wb97m-d3bj,RESP,,,,,,,256.25700000000006,233.92000000000004,-2314174.971085297,-8.930155468097116,-0.5368996126065917,3.0376132548724426,-2.7274324413154263,-0.9415383347146784,-0.9495852402494668,30.30782601147418,44.625808354545775,25.875705040901533,20.42196463897524,1.9962975026558325,7.944957626922221,-3.376408102667621,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022,8230.294000000022,8230.294000000022,1.0,1.2269170909,22.540401249999988,0.1008584833668677,3.57153047539332e-13,2710.791368567203,2632.8886940027737,2.2386751437001208e-10,2.1743373314749912e-10,4467345972.588002,4599467573.841677,0.0002668311311989,8.894371039966033e-05,29.759299018859863,1.344636726812266,3.076829382790724,0.0971175431775152,1.6529345588916875,0.2440980655684505,7.339272744390669e-08,0.0083306260777329,0.0027480270109549,0.0387369846414751,0.0895880402745011,0.0721081572109917,0.0314909391896765,0.0001377891194117,0.0009575020437063,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1OCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCOC(=O)c2ccc3cc(ccc3c2)C(=O)OCCCOC(=O)c2ccc3cc1ccc3c2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
c1e7e09b-c786-4a38-8782-d17e8f0ddf3e,PE545,CH3,,*C(=O)c(ccc1)cc1C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1)cc1C(=O)OCC(CC(C1)C2C3)C1C2CC3CO*,PE545,1,wb97m-d3bj,RESP,,,,,,,326.3919999999996,309.12000000000006,-2830535.6675086413,-9.859819369503414,0.0528230999254287,2.911653804868621,-2.8541744182476347,-0.3757886122920464,-0.4361183193793988,35.07124376123717,39.048606817702726,34.13188999684223,32.033234469166544,1.0271965369288762,3.148693524494836,-6.543406810557771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020.0,0.0,7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999/7210.693999999999,7210.693999999999,7210.693999999997,0.9999999999999998,1.13034486365,19.066445535,0.0923599092861604,2.1789966311154226e-13,3160.423758337929,3087.7615803669573,2.9276954698673713e-10,2.8604111831529634e-10,3416256583.5068016,3496645065.921276,0.0002829611751468,9.43203917156286e-05,12.361825150489809,1.3272198432543398,2.652362242491063,0.0565649589543955,1.5248417620319568,0.1906877862768503,5.3378528077739684e-08,0.0055835542015319,0.0026620636965097,0.0405358567083496,0.072890488878184,0.0556333700605491,0.0123972125131931,5.586806591949092e-05,0.0009293721526131,0.0,0.1.1,1550.0,0.3562612492543642,True,1700.0,50.0,8000.0,10.0,476.8376384700902,0.0304335762307282,-0.0006293099827731,1.39043909183184,-0.0002094557658101,1.1902367985134972,,,,,,,,O=C1OCC2CC3C4CC(COC(=O)c5cccc(c5)C(=O)OCC5CC6C7CC(COC(=O)c8cccc(c8)C(=O)OCC8CC9C%10CC(COC(=O)c%11cccc(c%11)C(=O)OCC%11CC%12C%13CC(COC(=O)c%14cccc(c%14)C(=O)OCC%14CC%15C%16CC(COC(=O)c%17cccc(c%17)C(=O)OCC%17CC%18C%19CC(COC(=O)c%20cccc(c%20)C(=O)OCC%20CC%21C%22CC(COC(=O)c%23cccc(c%23)C(=O)OCC%23CC%24C%25CC(COC(=O)c%26cccc(c%26)C(=O)OCC%26CC%27C%28CC(COC(=O)c%29cccc(c%29)C(=O)OCC%29CC%30C%31CC(COC(=O)c%32cccc1c%32)C(C%31)C%30C%29)C(C%28)C%27C%26)C(C%25)C%24C%23)C(C%22)C%21C%20)C(C%19)C%18C%17)C(C%16)C%15C%14)C(C%13)C%12C%11)C(C%10)C9C8)C(C7)C6C5)C(C4)C3C2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
52607191-2d11-401e-864b-2fd3a7895113,PE546,CH3,,*C(=O)CCCC(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,PE546,1,wb97m-d3bj,RESP,,,,,,,336.4719999999994,345.9920000000001,-2846393.135105678,-9.753393270581585,1.920969509985481,2.407032892804133,-1.279889955139203,-1.7332973749687013,-1.0730187601814851,35.819661316107535,44.23232811357588,30.533607337665185,32.69304849708156,0.7687820757691043,0.0137216655439326,0.2198297215422491,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,18,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6086.565999999966/6086.565999999966/6086.565999999966/6086.565999999966/6086.565999999966/6086.565999999966/6086.565999999966/6086.565999999966/6086.565999999966/6086.565999999966,6086.565999999965,6086.565999999966,1.0000000000000002,1.01249055525,20.279290865,0.1087500243642573,5.782221756864713e-13,3602.173764300532,3513.294490516647,2.8370242385369767e-10,2.7670255870293977e-10,3525484238.0444126,3614698541.730975,0.0002915899541726,9.71966513908724e-05,16.021858264923097,1.345072620870749,2.465363906219738,0.0350817507983044,1.4561220022199337,0.2527654146159789,6.930459189996592e-08,0.0153740951018238,0.0053288170204106,0.0688358259818893,0.0735022031566405,0.083678199033372,0.006006461440112,0.0,3.981288173030303e-05,0.0,0.1.1,1400.0,0.3775100435786177,True,1550.0,50.0,8000.0,10.0,467.8182297549045,0.0252013319435512,-0.0006197045900277,1.258022671502043,-0.0001984335738933,1.0609444104870105,,,,,,,,CC1(C)C2CCC(CC2)OC(=O)CCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)CCCC(=O)OC2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
06c3204b-eba5-48ca-b469-b15bafded5af,PE547,CH3,,*C(=O)C(CC1)CCC1C(=O)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)C(CC1)CCC1C(=O)OCC(C)O*,PE547,1,wb97m-d3bj,RESP,,,,,,,212.2450000000001,207.9120000000001,-1920073.868114492,-9.840910892620192,1.61832447878466,1.456830231784403,0.0317897336839781,1.4469978383841486,0.1659547913888019,20.99021029081819,25.66793239860989,18.355708200962287,18.946990272882395,-1.197695517158655,0.2237088481666733,1.7209426691705358,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997/6821.90999999997,6821.90999999997,6821.909999999969,1.0,1.1044039141000002,17.262865670000004,0.0864508563872067,5.179898960798884e-13,3252.269899772076,3178.4359012306413,2.5928160876000993e-10,2.534000584825579e-10,3857501057.0267344,3947126121.936589,0.0002653814035869,8.846046786230118e-05,18.032156889915463,1.5828892149904528,2.723767215620268,0.0330227840017078,1.4631739474955858,0.1957344861751666,5.4494520212743904e-08,0.0042961766679019,-0.0038334722290966,0.0525158029416953,0.0666193164495352,0.0637012821390856,0.0097675917763824,0.0,0.0026677884296626,0.0,0.1.1,1300.0,0.4624382794710224,True,1300.0,50.0,8000.0,10.0,482.56908858662376,0.0145096835028334,-0.0007013047210951,1.3619216552014453,-0.0002963650220909,1.1665102737204482,,,,,,,,CC1COC(=O)C2CCC(CC2)C(=O)OC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(=O)C2CCC(CC2)C(=O)OC(C)COC(=O)C2CCC(CC2)C(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
6830a0ed-040c-4b75-aabc-91d741c73692,PE548,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OCC(C)O*,PE548,1,wb97m-d3bj,RESP,,,,,,,256.25700000000006,233.96800000000005,-2314186.4505120884,-8.947223141291996,-0.5588970911478935,2.4818490287142736,1.1285064587934874,2.2048287494404257,0.1574101630528771,30.325311418994417,46.20397591403579,26.809062201795168,17.962896141152296,4.036241577675778,-2.8232704207316,-3.321838591789867,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000.0,0.0,8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022/8230.294000000022,8230.294000000022,8230.294000000022,1.0,1.20252712485,21.298876104999994,0.0953031988003816,3.230073515906528e-13,2813.7611821539394,2747.9902121368964,2.5140912458193624e-10,2.4556289928579806e-10,3981002851.1428223,4077000656.056255,0.0002557420969997,8.524736566657954e-05,20.84195154094696,1.3963286267070876,3.076331621497693,0.060859976625929,1.637071469053995,0.2150690882529313,6.356175481532295e-08,0.0172522068362035,0.0116755509070848,0.0567063677240658,0.0427654548860842,0.0604028965782675,0.0262322664269273,0.0002477887677553,-0.0002134438734573,0.0,0.1.1,1450.0,0.3795979286221844,True,1550.0,50.0,8000.0,10.0,539.1597520582839,0.0305698504672501,-0.0007930529023865,1.5648702513372907,-0.0002256374643344,1.2589426844430505,,,,,,,,CC1COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)OC(C)COC(=O)c2ccc3cc(ccc3c2)C(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
bc4a5b58-64ba-4fdc-9b98-721b8cd98577,PE549,CH3,,*C(=O)COCCOCC(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)COCCOCC(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,PE549,1,wb97m-d3bj,RESP,,,,,,,382.4969999999995,379.9600000000001,-3344740.1325151534,-9.492069370408448,1.621339430699079,1.1121991743874402,-0.974334275836514,0.3835423625972349,0.3749066264172596,38.82587004596184,45.392380806908456,34.72937178966636,36.35585754131069,-0.721627611909845,-1.349842078453392,0.5116702142865847,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,16,10,984/984/984/984/984/984/984/984/984/984,984.0,0.0,6150.021999999963/6150.021999999963/6150.021999999963/6150.021999999963/6150.021999999963/6150.021999999963/6150.021999999963/6150.021999999963/6150.021999999963/6150.021999999963,6150.021999999963,6150.021999999964,1.0000000000000002,1.06465100175,23.476954070000005,0.1251168346874389,3.738215587126593e-13,3510.9320735489764,3469.5284753164856,3.0444508792598835e-10,3.00855703306228e-10,3285318586.0191617,3324534820.6892314,0.000211533324151,7.051110805034954e-05,34.619229892730715,1.493585493690863,2.617913893477297,0.0784261570610289,1.457507598534716,0.2335506027508131,6.24814785704238e-08,0.0174080664695922,0.0062346694495252,0.0707528516388939,0.0588820029599108,0.0737511664635778,0.0056920838385717,0.0,0.0008297619307413,0.0,0.1.1,1400.0,0.4374239067951562,True,1400.0,50.0,8000.0,10.0,488.1503805386512,0.0113654614326561,-0.0006680119191773,1.3183669600198586,-0.0002586182506036,1.1185212849155104,,,,,,,,CC1(C)C2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)COCCOCC(=O)OC2CCC1CC2,9,False,False,False,False,False,False,True,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
27634f9c-b72d-4afd-9121-ec25fbbc177e,PE550,CH3,,*C(=O)c(ccc1c2)cc1ccc2C(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)c(ccc1c2)cc1ccc2C(=O)OC(CC1)CCC1C(C)(C)C(CC2)CCC2O*,PE550,1,wb97m-d3bj,RESP,,,,,,,420.5489999999996,410.8560000000001,-3547189.432548654,-8.734992906714783,-0.4402008384585976,1.8725069804959908,-1.846761729975648,-0.2700804769883923,0.151029932971206,50.06722282412485,65.95107911601436,40.089998189484405,44.160591166875776,1.6113208685120255,-7.085518914019672,6.414103410789922,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,16,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,6758.853999999986/6758.853999999986/6758.853999999986/6758.853999999986/6758.853999999986/6758.853999999986/6758.853999999986/6758.853999999986/6758.853999999986/6758.853999999986,6758.853999999987,6758.853999999985,0.9999999999999998,1.0397911318500002,26.26291417000001,0.1322571242166879,3.747525950072846e-13,3210.3908559784336,3175.193345532676,2.9458942551106257e-10,2.9135896417918884e-10,3395552673.0294228,3433180907.448256,0.0001895586757612,6.318622525375682e-05,45.64464368057251,1.1853058421487828,2.547447537866957,0.0641803457127761,1.5369260540826857,0.2476127050754013,7.417693868407747e-08,0.0024925071540727,0.0050628654216713,0.047535052341213,0.1047227479728254,0.068402541490594,0.0193806107211525,0.0002030296707914,-0.0001866496969192,0.0,0.1.1,1500.0,0.3779574900472229,True,1600.0,50.0,8000.0,10.0,558.4630221570256,0.0316102521773114,-0.000582650054474,1.3217478195535248,-0.000182162492885,1.098090325572232,,,,,,,,CC1(C)C2CCC(CC2)OC(=O)c2ccc3cc(ccc3c2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc3cc(ccc3c2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc3cc(ccc3c2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc3cc(ccc3c2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc3cc(ccc3c2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc3cc(ccc3c2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc3cc(ccc3c2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc3cc(ccc3c2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc3cc(ccc3c2)C(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)c2ccc3cc(ccc3c2)C(=O)OC2CCC1CC2,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
5ffc2e2e-0a53-476a-b2e2-a3314af552f8,PE551,CH3,,*C(=O)CCCC(=O)OCC(C)(C)C(C(C)C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CCCC(=O)OCC(C)(C)C(C(C)C)O*,PE551,1,wb97m-d3bj,RESP,,,,,,,242.31500000000017,250.6320000000001,-2129779.439576166,-9.898030486921716,1.0087279877237574,2.504584486720112,1.4592054358814466,0.4373421663726042,1.9880630715662928,24.64763318550524,26.92522350842992,24.92791207135912,22.08976397672669,0.6144122563896459,-0.5300471161787594,0.8981614402349362,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25,10,983/983/983/983/983/983/983/983/983/983,983.0,0.0,6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996/6087.94499999996,6087.944999999961,6087.94499999996,1.0,1.0348709866,19.990574079999995,0.1071871772460524,4.639018860278723e-13,3437.959955054016,3289.973613708767,3.5143135579540016e-10,3.3629915051158035e-10,2846163442.996758,2974139369.714444,0.0004234583541594,0.0001411527847198,25.535186772346496,1.626628879274111,2.7112308477630744,0.0415016920307246,1.4438150742006275,0.2355031993271417,6.619265275102008e-08,0.0231937419366573,-0.0206418782883763,0.0873041870841697,0.0664078291805425,0.067122269163869,0.0110311123462261,0.0,0.0010859379040533,0.0,0.1.1,1250.0,0.4418984730651232,True,1250.0,50.0,8000.0,10.0,458.1626184189772,0.0180629066290207,-0.0006831333000895,1.2569862497903168,-0.0003582737720964,1.1081477578266166,,,,,,,,CC(C)C1OC(=O)CCCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCCC(=O)OCC1(C)C,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
32149cdf-e866-4d12-8166-ac55f307f340,PE552,CH3,,*C(=O)CSCC(=O)OCC(C)(C)C(C(C)C)O*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*C(=O)CSCC(=O)OCC(C)(C)C(C(C)C)O*,PE552,1,wb97m-d3bj,RESP,,,,,,,260.355,253.20000000000007,-3072078.62491512,-9.025005847494342,1.252923425444997,2.222610319891956,-1.7490622765751402,1.3579128411454486,-0.1919648473140433,25.65890523008596,28.593431975004105,24.55894498611116,23.824338729142607,-0.417001506844513,1.7225713624777146,-0.2831839030321094,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007.0,0.0,7059.654999999966/7059.654999999966/7059.654999999966/7059.654999999966/7059.654999999966/7059.654999999966/7059.654999999966/7059.654999999966/7059.654999999966/7059.654999999966,7059.654999999967,7059.654999999966,1.0,1.09899557395,18.90322036,0.0927397050432304,6.12593979923447e-13,3044.268204352555,2957.229131104794,2.9416242776727757e-10,2.85741848744682e-10,3402775450.6375914,3502796795.113439,0.0003063206321512,0.0001021068773837,17.028649322509764,1.8472016380493408,2.97498095610832,0.0495438063142383,1.4586909604364384,0.1860916479716412,5.5622182639170094e-08,0.0082213934699184,0.0023345437239622,0.0684886870592726,0.0428068439325304,0.0577355928759839,0.0042695734936049,0.0,0.0022350134163685,0.0,0.1.1,1300.0,0.4885843495558294,True,1200.0,50.0,8000.0,10.0,425.2333660187669,0.01368471275091,-0.0007479924441901,1.3538926105610434,-0.0003317049278931,1.176873268774458,,,,,,,,CC(C)C1OC(=O)CSCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CSCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CSCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CSCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CSCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CSCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CSCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CSCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CSCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CSCC(=O)OCC1(C)C,9,False,False,False,False,False,False,False,True,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
30b73cd4-85c9-49f1-8b30-4960c0d95e88,PE558,CH3,,"*OC(C)CC(=O)*,*OC(CCCC)CCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)CC(=O)*,PE558,1,wb97m-d3bj,RESP,,,,,,,86.08999999999996,89.83200000000002,-808230.0650242297,-9.996200085321163,1.3791330789387923,2.95774648622101,0.2004470383775143,1.99454543072289,-2.1748273003484337,8.373782703570733,9.39321762019844,8.194504846299584,7.533625644214174,-0.0318480229281841,0.2176698786710918,-0.7905682690963691,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967,7175.539999999967,7175.539999999966,1.0,1.13116236935,19.93866461,0.0968686649421872,6.048556854999625e-13,3368.664124544635,3150.5693032930185,2.9652675051126225e-10,2.773091019400777e-10,3373901050.9739585,3606948377.2273226,0.0004933556163728,0.0001644518721242,25.13087256717682,1.6726559659431457,2.8251638515123125,0.0366459999048812,1.4671427625044424,0.2141953776628729,5.621179246379594e-08,0.0063751094105204,-0.000194035246672,0.0716531046570709,0.0603878907414748,0.0699728734465171,0.0058613276941963,0.0,0.0001391069597651,0.0,0.1.1,1300.0,0.392206581897531,True,1350.0,50.0,8000.0,10.0,384.951834900018,0.0191390800443964,-0.0007612964690644,1.3839054112324405,-0.000332800076188,1.218954938546643,,,,,,,,CC1CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1.CCCCC1CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
b4f95ef7-7395-4b4c-adda-3e2820eb6fb2,PE563,CH3,,"*OCC(=O)OCC(=O)*,*OCCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE563,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,101.97600000000004,-1200259.9414348025,-10.337565919829675,1.282724522577701,3.998410400321684,3.3556075413703264,-2.114491925222872,-0.5060708012387933,9.098984073469424,10.495760880818793,8.308116644807765,8.493074694781718,-0.7110571707588209,0.5759826635447722,-0.1312356050497979,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3672073616,20.720286865,0.0841977276248117,3.9249318083016827e-13,2931.385875630818,2726.1467721307745,2.1484673945661988e-10,1.9975398931931002e-10,4659512188.558226,5009194505.176463,0.0004476601851163,0.0001492200617054,35.65782244300842,1.954371872998447,3.065977683127902,0.037901445040705,1.4531365421492417,0.2488451409386079,6.209001801440199e-08,0.0079844072897183,0.0045577081131384,0.0650257545159428,0.075654859730661,0.0790912843948251,0.0133165753027795,0.0,0.0032145515915426,0.0,0.1.1,1500.0,0.4552585406217699,True,1450.0,50.0,8000.0,10.0,443.4611974746174,0.0532742016692105,-0.0009299747734002,1.7191250901066408,-0.0002730202978828,1.4277912717073735,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.O=C1CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
6adfda08-e5d7-455e-ad5d-b02f0929944a,PE565,CH3,,"*OCCCCC(=O)*,*OC(CCCC)CCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCCCCC(=O)*,PE565,1,wb97m-d3bj,RESP,,,,,,,100.11699999999996,107.40000000000002,-911473.7471982517,-9.749336322028624,1.6693069263216187,1.3850378135796693,0.7155358410229189,-0.5321626319036368,-1.0597835337759165,10.1064278431254,10.593316806136814,9.556767040714028,10.169199682525363,-0.0396739788682188,-0.793477674892769,0.0480367763110088,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,66,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964,6637.791999999963,6637.791999999964,1.0000000000000002,1.10436505155,21.209256020000005,0.1079720260873075,9.424382025255722e-13,3561.258680509776,3305.3192017584824,3.181132411180252e-10,2.952424532140497e-10,3144879133.913987,3388300563.0016284,0.0005470478641115,0.0001823492880371,22.10576487636566,2.1634553493804463,3.337178447112509,0.0454665681459593,1.4743551464053914,0.2593735623423725,6.594919995744636e-08,0.0274145072128234,-0.0090024621020516,0.0679536247662554,0.0544406638630642,0.10131673451046,0.0166014467817062,0.0,0.0006490473101148,0.0,0.1.1,1250.0,0.3842662359947619,True,1350.0,50.0,8000.0,10.0,344.0633239958207,0.0160914672847114,-0.00073201856893,1.3117077716674663,-0.0003156787618536,1.168460513732979,,,,,,,,O=C1CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCO1.CCCCC1CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
f9da5c86-6a8f-4ddb-96c2-71b1aa303b1d,PE571,CH3,,"*OC(C)CC(=O)*,*OCCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)CC(=O)*,PE571,1,wb97m-d3bj,RESP,,,,,,,86.08999999999996,90.64800000000002,-808214.2020970328,-9.514912512261754,1.8219938769156925,3.764054108431384,-3.474161106046341,1.304161285252337,0.6304532357621923,8.444335472641248,9.86064378269222,8.415917306988398,7.0564453282431225,-0.6019771848983686,0.0861558576703959,-0.2878004453442493,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967,7175.539999999967,7175.539999999966,1.0,1.1284703886499998,17.898216534999996,0.0869554894725535,1.0497699900583322e-12,3319.39030608697,3275.9840513113395,2.8390483598333675e-10,2.802088945994866e-10,3522995343.409756,3569791925.947068,0.0002133387893525,7.111292978417042e-05,17.52087668991089,1.8306994852719067,2.9928420269107643,0.0314150387244226,1.4704225724732525,0.2025223154523799,5.406601930558905e-08,0.0150404294858273,-0.0125031887461843,0.0678652352675394,0.0546619607879464,0.0644565819091953,0.011241332716416,0.0,0.0017599640316395,0.0,0.1.1,1250.0,0.4269427867910501,True,1300.0,50.0,8000.0,10.0,437.63401194877616,0.0181628127647765,-0.0007990161118613,1.404590168509139,-0.0003419389251963,1.2045576455386888,,,,,,,,CC1CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1.O=C1CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
17e0f784-2395-4a36-a4e9-6247e5b1db9a,PE572,CH3,,"*OCCC(=O)*,*OCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCCC(=O)*,PE572,1,wb97m-d3bj,RESP,,,,,,,72.06299999999997,73.79200000000002,-704926.4409229375,-9.816552916924149,1.6479941894565064,2.8647398976831195,0.1610635493311508,-2.7571464527919685,-0.7608788683561986,6.584964830779376,7.343261652053088,7.063815813989136,5.347817026295902,0.3427655933922672,-0.0010611277187968,-0.3057659656436649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972,7956.999999999973,7956.999999999971,0.9999999999999998,1.25039601335,21.79269669000001,0.0995087703399993,5.953377456938295e-13,2963.625472656837,2845.8549572486613,2.1656974321715566e-10,2.0795588920756536e-10,4618768894.508615,4809885702.868868,0.0003258486277045,0.0001086162092348,25.698672760009767,2.076446631919843,3.291248211839252,0.0264546991935333,1.488220944591027,0.2514771495476324,6.786215234086899e-08,0.0114868556681822,-0.0070418775922609,0.0768393113399087,0.0803964670373784,0.0719223155658181,0.0155386763384307,0.0,0.0023354011901751,0.0,0.1.1,1350.0,0.3805114850938289,True,1450.0,50.0,8000.0,10.0,334.3307272372353,0.0210934911141692,-0.000791409982323,1.489574182987901,-0.0002375010189381,1.304385396436188,,,,,,,,O=C1CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCO1.O=C1CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
b530ee7a-42ef-4a89-b038-e23445f7e828,PE574,CH3,,"*OCCCCCCCCCCCCCCCC(=O)*,*OC(CCCCC)CC=CC(O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCCCCCCCCCCCCCCCC(=O)*,PE574,1,wb97m-d3bj,RESP,,,,,,,254.41400000000024,292.0800000000001,-2047463.9435506864,-9.699066899468342,1.7409344715402315,2.6183998669650115,1.64263799419842,0.2188813840457873,2.0272763065394868,30.11242161916303,36.82244348684625,25.74325875631041,27.77156261433243,0.3121758078719447,0.784114863155911,-0.2769668961736725,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016.0,0.0,5372.763999999955/5372.763999999955/5372.763999999955/5372.763999999955/5372.763999999955/5372.763999999955/5372.763999999955/5372.763999999955/5372.763999999955/5372.763999999955,5372.763999999954,5372.763999999956,1.0000000000000004,0.918678105725,25.520058915,0.1474901488617092,2.531763181925449e-12,4329.6909888496175,4063.4830181084008,4.2692504388187427e-10,4.0068250398524806e-10,2345345227.5040026,2499030587.585405,0.0005899518631323,0.0001966506210441,33.324394411087034,1.9102302259562487,3.044104199431356,0.0540750987803765,1.4607785504569497,0.3407295575181569,8.566226260711061e-08,0.0295210250487455,0.0076248186591441,0.0763459591079426,0.0845375626977225,0.1387952028529813,0.0032366230296845,0.0,0.000668366121936,0.0,0.1.1,1050.0,0.4598646187033001,True,1000.0,50.0,8000.0,10.0,372.3957267073491,0.0071336240545684,-0.0006689842328439,1.116353603918967,-0.0003142072910666,0.9842361868668152,,,,,,,,O=C1CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCO1.CCCCCC1CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
ff1d99c1-36b6-4d46-b895-1c2923071259,PE576,CH3,,"*OCCCCC(=O)*,*OC(CCCCC)CC=CC(O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCCCCC(=O)*,PE576,1,wb97m-d3bj,RESP,,,,,,,100.11699999999996,107.44800000000002,-911473.7481729405,-9.749972269770804,1.6659127631702133,1.378503857940042,-0.7505955394966909,-1.079354415531494,0.4145760100583702,10.104986371616146,10.745033381214943,9.831860319811415,9.738065413822078,0.5508920844080814,-0.45175604577029,-0.2295194201078928,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,66,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964,6637.791999999963,6637.791999999964,1.0000000000000002,1.09674355875,19.692153899999987,0.1002487665102962,1.233626003632102e-12,3388.1912284827176,3258.136151590012,2.7061738354538576e-10,2.6023274587769526e-10,3695484740.625584,3843020567.849276,0.0003585232215633,0.0001195077405211,17.978345223426818,2.5983375981253323,3.7605917412935295,0.0247282569807004,1.470460520778507,0.2577840145505669,6.937180211171397e-08,0.0151720998603858,-0.0086524125487065,0.0668478497231474,0.07941182395149,0.087002267372213,0.017497871116229,0.0,0.0005045150758079,0.0,0.1.1,1200.0,0.4428384980899346,True,1200.0,50.0,8000.0,10.0,332.91339836634654,0.0123919140638927,-0.0007297396601926,1.3090928699688955,-0.0003038919768211,1.1673224705112384,,,,,,,,O=C1CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCO1.CCCCCC1CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
3639e024-21f9-42e3-89f1-3c3be888d055,PE578,CH3,,"*OCCC(=O)*,*OCCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCCC(=O)*,PE578,1,wb97m-d3bj,RESP,,,,,,,72.06299999999997,73.79200000000002,-704926.4409326874,-9.81655291637184,1.6479942531538487,2.864740069724411,0.1610637138707256,-2.757146527055262,-0.7608792121657019,6.584964726875861,7.343261110257636,7.063819497591077,5.347813572778872,0.3427644445702835,-0.0010636390106765,-0.3057670068137553,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972,7956.999999999973,7956.999999999971,0.9999999999999998,1.24982468025,23.51358447000001,0.1073666058945825,5.978836196143138e-13,2787.5447833165995,2665.523797242056,2.096605221655188e-10,2.0048419146383686e-10,4770522408.979231,4988544953.412571,0.0003260166675957,0.0001086722225319,29.32385720348358,2.2912216356403685,3.5052434973567217,0.0209527320857418,1.4879589583440644,0.2336646969117582,6.706904964875306e-08,0.0128709868213114,-0.0263593669913894,0.0753003101172057,0.0819139293815533,0.0739742422185116,0.0133656902687627,0.0,0.0025989050958028,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCO1.O=C1CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
9124eb2d-793e-4de9-a160-1c297dd43a94,PE581,CH3,,"*OCCCCC(=O)*,*OCCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCCCCC(=O)*,PE581,1,wb97m-d3bj,RESP,,,,,,,100.11699999999996,107.32000000000002,-911473.7480064876,-9.749397641144803,1.6672452549014405,1.3813323874710914,-0.8611627668240727,-0.4224820146796612,-0.9939752516962924,10.105622010309476,10.775579447106946,9.557904370852553,9.983382212968934,-0.0784627591512611,0.6991778127996471,-0.0339101071382315,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,66,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964,6637.791999999963,6637.791999999964,1.0000000000000002,1.1040902751,22.99710941,0.1170736255344229,1.1217328206963028e-12,3478.420290480936,3334.6137366421835,2.5610331483941845e-10,2.4552795742323193e-10,3912294288.912712,4081181678.899064,0.0003674309287718,0.0001224769762572,33.9326413860321,2.0922782430544524,3.2654649520011927,0.0253487907427547,1.4741732289479212,0.2709352197027706,7.054704441729915e-08,0.0201407647207331,-0.0092907982937309,0.078794021194807,0.0976206734546264,0.0722575806421884,0.0110390134380989,0.0,0.0003739645460475,0.0,0.1.1,1200.0,0.4377661837442608,True,1200.0,50.0,8000.0,10.0,363.79128806740505,0.0124412504652595,-0.0007282857133888,1.3112794381405046,-0.0003130170357935,1.1602083110240315,,,,,,,,O=C1CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCO1.O=C1CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
0bac71bf-17d8-4c59-95f7-fca6582a7922,PE582,CH3,,"*OC(C)CC(=O)*,*OCCCCCCCCCCCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)CC(=O)*,PE582,1,wb97m-d3bj,RESP,,,,,,,86.08999999999996,90.52000000000002,-808213.2153183054,-9.488661590247723,1.7591353669667826,3.57362363093406,-3.1918934875416727,-1.3484997293127394,0.8741569079992817,8.333980573342842,8.678518491803857,8.052470464508724,8.270952763715947,0.5984112624461171,-0.5222213754257035,-0.465594164872784,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967,7175.539999999967,7175.539999999966,1.0,1.12373774925,18.985625895,0.092238485852161,5.342112783884808e-13,3098.4671107842623,3002.4460148844,2.9095080915321035e-10,2.8193713000509305e-10,3437111645.1595063,3547015701.961765,0.0003233279609425,0.0001077759869808,25.50520795726776,1.6790910038268414,2.8136729251916304,0.0412808093369903,1.4610208490520555,0.2014042223869475,5.78437859551357e-08,0.0072573639733689,0.0052891954130942,0.0679426366895148,0.0506895369103415,0.0667338992207004,0.0025342648742129,0.0,0.0009573253057146,0.0,,,,,,,,,,,,,,,,,,,,,,CC1CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1.O=C1CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
227e27f8-9939-43db-bc3a-3bb42c22b90d,PE585,CH3,,"*OC(C)CC(=O)*,*OCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)CC(=O)*,PE585,1,wb97m-d3bj,RESP,,,,,,,86.08999999999996,90.65600000000002,-808214.201791843,-9.515187305383938,1.821786449384806,3.764463313789845,-3.7430365565563366,-0.3051301504469107,0.2603016873567159,8.444334920996646,9.808688713817435,8.266798049994625,7.25751799917788,0.1808809772374489,-0.8497467091974857,-0.1187963611566685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967,7175.539999999967,7175.539999999966,1.0,1.1276580453,20.638406115,0.1002682419309085,1.3090328402036386e-12,3599.9448867129845,3314.8428958753275,3.1618008000700563e-10,2.9110436736703824e-10,3163988489.8256016,3435711007.700948,0.0005813248233334,0.0001937749411111,22.39857304859161,1.7405213938994262,2.9015034951486887,0.0362735668007641,1.470027925329741,0.2336156805693603,5.75477986034464e-08,0.0205085169043722,-0.0311380225757976,0.0813559896065862,0.081177145371222,0.0734277927678394,0.0053936669334734,0.0,0.0028905915616646,0.0,0.1.1,1400.0,0.4551619963725278,True,1350.0,50.0,8000.0,10.0,437.7614915819802,0.0171117632892535,-0.0007923252778429,1.4014866818274774,-0.0003664023909126,1.2150340435459637,,,,,,,,CC1CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1.O=C1CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
f0835470-f562-4fab-ac30-13557c00a990,PE586,CH3,,"*OCCC(=O)*,*OCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCCC(=O)*,PE586,1,wb97m-d3bj,RESP,,,,,,,72.06299999999997,73.05600000000001,-704941.2050111486,-10.03978579156456,1.3728811136036847,3.0122775593542084,1.6671020839140862,-2.314300512716589,0.968813642161376,6.56676665933236,7.0208348010917305,6.4144113217676,6.26505385513775,-0.1205924783082143,0.012647124439577,-0.8295070750920733,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972,7956.999999999973,7956.999999999971,0.9999999999999998,1.2455065121500002,20.586023500000003,0.0939989168763734,1.0502680415366262e-12,3913.238486081805,3445.91004453932,3.39943418159875e-10,2.989362421179285e-10,2948107341.1273403,3347012908.908196,0.000810425584026,0.000270141861342,23.009771011352537,2.782807866062029,3.9862679433810575,0.0347146565686172,1.484405630991418,0.2520766793940985,5.1719027564133135e-08,0.004754738732953,0.0121874738446863,0.0733710559136222,0.0691242488530866,0.0750476952751366,0.0135038371554591,0.0,0.0040876296191545,0.0,0.1.1,1350.0,0.3818115557211567,True,1450.0,50.0,8000.0,10.0,397.75434978702657,0.0182484852059269,-0.0007944502476518,1.4983522343364566,-0.0003446797591532,1.3194540661303111,,,,,,,,O=C1CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCO1.O=C1CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
754bb96f-140c-4991-9696-0fd72ba0953c,PE587,CH3,,"*OCCCCC(=O)*,*OC(C)CC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCCCCC(=O)*,PE587,1,wb97m-d3bj,RESP,,,,,,,100.11699999999996,107.23200000000004,-911473.7515703425,-9.74952853866426,1.668369688114864,1.385185239876057,-0.7669464109357018,-0.8119898730674006,-0.8192702835812623,10.105951872509657,10.70134941540149,9.631904950243133,9.98460125188434,0.2784300201087993,0.697810079927436,0.1871025248136764,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,66,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964/6637.791999999964,6637.791999999963,6637.791999999964,1.0000000000000002,1.0986165282,18.87724844000001,0.0961002478869726,1.0806603444247245e-12,3354.652300854828,3241.576552635784,2.67769518117458e-10,2.5874049173089594e-10,3735176643.130023,3865313340.5201793,0.0003323620455829,0.0001107873485276,16.217415392875672,1.9899028271833488,3.155067149841237,0.0291815831479963,1.4714497350089428,0.2347887955683488,6.370649707208219e-08,0.0213461748188067,-0.0127100285726552,0.0658946568939447,0.0558855844950246,0.0908743539532468,0.0122630208080389,0.0,0.001235033171942,0.0,0.1.1,1250.0,0.4675736866102057,True,1200.0,50.0,8000.0,10.0,364.7433636433735,0.0159837991664485,-0.0007466073326844,1.321826002850899,-0.0003287226054484,1.1694053218236635,,,,,,,,O=C1CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCO1.CC1CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
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de1784c3-862a-42f2-aee9-2098446f45d3,PE589,CH3,,"*OCCC(=O)*,*OCC(=O)OCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCCC(=O)*,PE589,1,wb97m-d3bj,RESP,,,,,,,72.06299999999997,73.98400000000002,-704928.4458445971,-9.925070254378475,1.750130890721865,1.2274441332363009,-0.7343401729760332,0.928923667800109,0.3232095759264198,6.55714282444757,7.342278804737929,6.938793564028432,5.390356104576349,-0.2290866670779493,-0.1307534654473262,0.578669664619478,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,110,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972/7956.999999999972,7956.999999999973,7956.999999999971,0.9999999999999998,1.2507655613500002,19.343584809999985,0.0883257526955736,4.82004517961681e-13,2907.7058329047727,2776.992965648691,2.1478849400097632e-10,2.0513174477428248e-10,4655973173.700037,4875085710.674936,0.0003419330153611,0.000113977671787,22.421913036346435,2.504902258364655,3.713005767515568,0.0196426969044403,1.485968878930818,0.2297637740901754,6.317644350672412e-08,0.007863933805509,-0.008963073592601,0.0691574544061969,0.0710417032352947,0.0777437921605127,0.0086605600966247,0.0,0.0042594039786382,0.0,0.1.1,1350.0,0.3806014044845498,True,1400.0,50.0,8000.0,10.0,342.1563421792899,0.0238734380337674,-0.0007911652502767,1.4906521046145167,-0.000252195147219,1.3062400656083055,,,,,,,,O=C1CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCOC(=O)CCO1.O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
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fdd65dc5-f1b0-4d87-93ae-554cfc0213bc,PE594,CH3,,"*OCC(=O)OCC(=O)*,*OCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE594,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,101.90400000000002,-1200259.9460056135,-10.337632159876607,1.282486322176258,3.997272174612945,2.970036373467376,-2.566259784593339,0.7558964851053429,9.09878790959313,10.640875907384538,8.395547740378504,8.259940081016342,-0.7244457024650238,-0.0195856153648067,-0.1218192600603812,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3685649678499998,21.007994160000003,0.0853668379087528,1.9576278454501884e-13,2491.422436405683,2387.7070784003727,1.9931979483977967e-10,1.9102211071814528e-10,5017307003.229252,5235180588.630984,0.0003069426126515,0.0001023142042171,28.16603035736084,1.6688748879985975,2.781961149882389,0.0178736035704587,1.453645851603406,0.2616413060510916,7.673500369333064e-08,0.0056577627703518,0.0044055959029845,0.0671238942914841,0.0835846976928343,0.0905635488417174,0.0105662669131182,0.0,-0.0002604603613988,0.0,0.1.1,1450.0,0.4594489500754946,True,1400.0,50.0,8000.0,10.0,425.689276540947,0.0419762485546943,-0.0009235180466579,1.7160635137704543,-0.0002591543017446,1.4332509918382803,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.O=C1CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
c121017f-600b-4ab9-bc5f-20bd13212d07,PE596,CH3,,"*OC(C)C(=O)OC(C)C(=O)*,*OCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)C(=O)OC(C)C(=O)*,PE596,1,wb97m-d3bj,RESP,,,,,,,144.12600000000006,134.87200000000004,-1406838.4278425742,-10.236148634917065,1.177211292085086,4.269809072194969,3.765109576516917,-0.9734080629671886,-1.7628658862118585,12.6221760746256,14.606739878972675,11.556016116309378,11.703772228594753,-0.7225275492317491,-0.4373042078412649,0.0012913632341136,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971,7956.999999999971,7956.999999999971,1.0,1.13909963885,20.027081590000005,0.0914467030339666,9.100212964591542e-13,3050.249816179552,2845.000989208136,3.8968897866262414e-10,3.6335301230240596e-10,2566514427.786446,2752284418.3655214,0.0005492688605104,0.0001830896201701,20.062104056358336,1.5411890354127618,2.5499966169553323,0.030551852666489,1.4173240919220171,0.2306371587098939,6.637922161424384e-08,0.0131174800125725,0.0006861719248104,0.0610763893310912,0.0657951719735646,0.0768482257335437,0.0109546375664606,0.0,0.0021590821678507,0.0,0.1.1,1250.0,0.438273038012851,True,1250.0,50.0,8000.0,10.0,457.2249226281136,0.0212497354039962,-0.0009415695097402,1.5052909375745087,-0.0002920829726799,1.2083295059191272,,,,,,,,CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O.O=C1CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCOC(=O)CCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
c1d24656-eb6c-4695-a59a-a13fa376b539,PE600,CH3,,*Oc(cccc1)c1C=CC(=O)*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*Oc(cccc1)c1C=CC(=O)*,PE600,1,wb97m-d3bj,RESP,,,,,,,146.14500000000004,139.08000000000004,-1308723.7835209668,-8.703889656900635,0.0608253409111409,5.291350051175127,-5.246476826340658,-0.534355897588082,0.4328164154168781,18.46766902613248,28.596956887005103,16.442622054423445,10.363428136968878,0.1655434832136002,-2.1704114918673865,2.2865404645349887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,58,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041,8506.480000000041,8506.480000000041,1.0,1.1657875759,18.805174325000003,0.0824949630895399,2.453584737009433e-13,2645.262189378681,2606.857820093162,3.1002862556224794e-10,3.0553269840069076e-10,3225645243.020135,3273166677.70294,0.0002147877139993,7.159590466646337e-05,15.427294146060945,1.4824794100494798,3.256582472377453,0.0415497230784256,1.6655638871949563,0.1839556830129292,5.965200729329962e-08,0.0070714633726818,0.0057066611659575,0.0381181479935617,0.0571438726248501,0.0440207135689216,0.0298262541758828,0.0008032559461192,0.0012653141649543,0.0,0.1.1,1400.0,0.4988309497096207,True,1300.0,50.0,8000.0,10.0,541.0608060345868,0.0212021585404425,-0.0008466494211326,1.5395972579707593,-0.0002595682685997,1.2219506563735976,,,,,,,,O=C1C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
6a7a0076-9871-4694-8e1a-70b9241c5d85,PE601,CH3,,*OC(C)CC(=O)*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)CC(=O)*,PE601,1,wb97m-d3bj,RESP,,,,,,,86.08999999999996,89.71200000000002,-808230.0661522157,-9.99640040611082,1.378958854364989,2.958621607304183,-0.3411098494955478,2.872533504170858,0.6209969027299599,8.373741205884139,9.357927978311206,8.745773734376815,7.017521904964393,0.1936110875522589,-0.2018414788984108,-0.102849054461504,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967,7175.539999999967,7175.539999999966,1.0,1.13138460935,16.919650450000006,0.0822012899278102,1.10734108516599e-12,3355.7286941382204,3143.6846592325537,2.9685081202786176e-10,2.780861398219669e-10,3368849961.5655723,3596047071.991785,0.0004867862905225,0.0001622620968408,17.58144156455994,2.0167452318309014,3.169558655380602,0.0389924712283576,1.4672468856841034,0.2234984725251593,5.886775195673484e-08,0.0246227751349839,-0.0744156508137575,0.0809799733205717,0.0739360696634497,0.1018649867633327,0.0122655088885114,0.0,0.0042448095680673,0.0,0.1.1,1300.0,0.4011536764265075,True,1350.0,50.0,8000.0,10.0,394.6875607879952,0.01882489733187,-0.0007541551739435,1.3749028963586791,-0.000329618829128,1.2073436819575971,,,,,,,,CC1CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
8de6a0aa-6f5f-472e-8b78-2ca6371a3b6c,PE602,CH3,,"*OC(C)C(=O)OC(C)C(=O)*,*OC(CCCCCC)CCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)C(=O)OC(C)C(=O)*,PE602,1,wb97m-d3bj,RESP,,,,,,,144.12600000000006,134.97600000000003,-1406838.4254354928,-10.236465628165908,1.177441033747457,4.265325068768114,3.947233948839484,-0.8851507564976911,-1.3523498932089777,12.6226995148255,14.747853981654076,11.450841085344766,11.669403477477648,-0.5050068515857389,-0.1339334569851228,-0.0391187246159764,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971,7956.999999999971,7956.999999999971,1.0,1.1320231962,20.414826015,0.0932172031004244,4.9368931170701e-13,3121.8046521060896,3093.6984917818468,3.3409720459211856e-10,3.3109817303421754e-10,2994321748.4246955,3021591959.319949,0.0001876316222324,6.254387407747475e-05,13.998622611522675,1.44697671885502,2.447482647235933,0.0380400767234132,1.414392423756898,0.2133976401301063,6.038492940937372e-08,0.0110660332332325,-0.0012805705515883,0.0528150832196585,0.0596635878460106,0.0757102276032692,0.0121280433783324,0.0,0.0032952354011912,0.0,0.1.1,1200.0,0.4143661365836009,True,1200.0,50.0,8000.0,10.0,403.4760642969534,0.0233801825140866,-0.0008597596163491,1.449257064119514,-0.0002683933546012,1.2106549322714644,,,,,,,,CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O.CCCCCCC1CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
50abf9a6-5fbb-4375-be40-4ec46f20b00e,PE603,CH3,,"*OC(C)C(=O)OC(C)C(=O)*,*OC(CCCC)CCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)C(=O)OC(C)C(=O)*,PE603,1,wb97m-d3bj,RESP,,,,,,,144.12600000000006,135.03200000000004,-1406838.4271420245,-10.236636897615618,1.1776314171958209,4.263677691987252,4.023074715040504,-0.8450304156779559,-1.13125633475824,12.622398943512849,14.739540776919092,11.474616688009954,11.6530393656095,-0.541572531244698,0.0468280365939639,-0.0902967601554469,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971,7956.999999999971,7956.999999999971,1.0,1.1375188745,23.19112095,0.1058941883773217,5.790466964915026e-13,2850.757693787444,2752.151418666477,3.4345942700238443e-10,3.3156056150349176e-10,2912378008.49056,3016646075.7564154,0.0003581149415579,0.0001193716471859,42.28482065200806,1.4016578205366177,2.408619306445209,0.026381391765561,1.4166726812883037,0.2282492656817434,7.038667862731496e-08,0.0124948404559295,0.0059295393714559,0.0689647614093178,0.0607657928611965,0.0700395343198877,0.0103383787616347,0.0,-0.000283581497679,0.0,0.1.1,1200.0,0.3491494356892198,True,1500.0,50.0,8000.0,10.0,459.3615675140505,0.0324113239912666,-0.0009381434195528,1.4985428497101805,-0.0002678574742659,1.1906392472005587,,,,,,,,CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O.CCCCC1CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
bd423df4-6bf3-4d8b-aa43-c302f42e2e09,PE604,CH3,,"*OC(C)C(=O)OC(C)C(=O)*,*OCCCCCCCCCCCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)C(=O)OC(C)C(=O)*,PE604,1,wb97m-d3bj,RESP,,,,,,,144.12600000000006,135.20000000000005,-1406838.4270137292,-10.236330350534542,1.1774841128082714,4.2659488995589845,-3.54226287133838,-1.9695941933934504,1.330936691708847,12.622390124042845,14.5318310719832,11.650713861405144,11.684625438740186,0.6489634016905972,-0.6494312467146082,-0.3036660188490425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971,7956.999999999971,7956.999999999971,1.0,1.14784400465,21.717041685,0.0991633180710714,1.968503076832733e-13,2790.560245709269,2705.7808128098595,2.9875787324183594e-10,2.8967124886927924e-10,3347765541.193185,3452568877.458475,0.0003111073834171,0.000103702461139,22.95817941093445,1.3648901337336234,2.384095950015212,0.0502073172687577,1.4209876200310785,0.2153313844192489,6.722534805380717e-08,0.0167574141851419,0.0093877606418744,0.0666730311403559,0.0300317650961416,0.0789493440632105,0.0123202013137481,0.0,0.0012118679787762,0.0,0.1.1,1150.0,0.4121808031893437,True,1200.0,50.0,8000.0,10.0,426.7687849069416,0.0432399559940238,-0.0008847489436648,1.4598744836596116,-0.0002775785249872,1.2007531018491169,,,,,,,,CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O.O=C1CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
5b4ee765-7f43-4166-b389-324670a713e4,PE606,CH3,,"*OC(C)C(=O)OC(C)C(=O)*,*OC(C)CC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)C(=O)OC(C)C(=O)*,PE606,1,wb97m-d3bj,RESP,,,,,,,144.12600000000006,134.97600000000003,-1406838.4314780685,-10.236524327996792,1.1788032975263691,4.26078935832266,-3.883909580516237,-0.4248515504701621,-1.699727474165465,12.622806779725671,14.77006394946225,11.46942562180554,11.628930767909232,0.1854515511481279,0.3811998797253245,0.1659450453826137,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971,7956.999999999971,7956.999999999971,1.0,1.14242050345,19.989571849999987,0.091275427851447,6.154660303318534e-13,2930.858252709322,2737.775894439904,4.5256324390016863e-10,4.227447001890527e-10,2210564984.773556,2366143074.401379,0.0005756568040998,0.0001918856013666,22.717868874549865,1.4971051613156865,2.5099142810828017,0.028812221001103,1.4187350421298246,0.2257563314470922,6.742471748076133e-08,0.0095474034736402,1.2903051779733148e-05,0.062619597806253,0.0670196509271951,0.0722644370945298,0.0119633881279476,0.0,0.0023289509657465,0.0,0.1.1,1200.0,0.3610637489664231,True,1350.0,50.0,8000.0,10.0,477.7705480292872,0.0190770856841161,-0.0009073168679911,1.4792347495458942,-0.0003651207091383,1.2201893935914112,,,,,,,,CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O.CC1CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
a85ea363-b472-4c4d-a4d5-9462205eb1e7,PE607,CH3,,"*OC(C)C(=O)OC(C)C(=O)*,*OC(CCCCCCC)CCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)C(=O)OC(C)C(=O)*,PE607,1,wb97m-d3bj,RESP,,,,,,,144.12600000000006,135.18400000000003,-1406838.4281557773,-10.235978499813372,1.1761659327267324,4.271538573958074,3.5918794109782235,2.055076371541037,1.0588225502586468,12.622519090245945,14.51324586290123,11.710197429744111,11.644113978092488,0.9789579229508902,0.1199649298745033,0.1437639810546156,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971,7956.999999999971,7956.999999999971,1.0,1.1402438611,22.482878075,0.1026602436023432,5.053929827353901e-13,2874.836880684666,2770.533735665477,3.1692529289458876e-10,3.054239794117099e-10,3156168207.644826,3274443879.680633,0.0003527020212189,0.0001175673404063,30.04927596282959,1.4575946153868038,2.467793450910687,0.0136284583310443,1.4178148100241734,0.2070993501289647,6.317827816645202e-08,0.0077297430041852,-0.0061020827462292,0.0502800630243248,0.0747001487450267,0.0674089774523667,0.0099019666207818,0.0,0.0031805340285085,0.0,0.1.1,1200.0,0.4033623738824647,True,1250.0,50.0,8000.0,10.0,453.5303212611305,0.0340894548872947,-0.0009380427228698,1.4959671404947086,-0.0002816568725795,1.1982762549412769,,,,,,,,CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O.CCCCCCCC1CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
d943c632-33a9-4675-947c-f8cf4a92c9e9,PE608,CH3,,"*OC(C)C(=O)OC(C)C(=O)*,*OCCCCCCCCCCCCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)C(=O)OC(C)C(=O)*,PE608,1,wb97m-d3bj,RESP,,,,,,,144.12600000000006,135.17600000000004,-1406838.4275965584,-10.23703494371573,1.178377077119049,4.258453845733688,-3.99179245738712,-1.474040489936253,0.1650053557307188,12.62239458869489,14.81204630906798,11.593681812375156,11.461455644641534,0.2143988186897157,0.0365792015412935,-0.1429529637518413,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971,7956.999999999971,7956.999999999971,1.0,1.13450958825,22.856575724999995,0.1043666039559708,5.699610659802533e-13,2824.7067066772684,2757.020374848751,3.4044995333964663e-10,3.322969012586623e-10,2937617206.620264,3009656163.809263,0.0002947100440641,9.8236681354731e-05,43.16349188995361,1.516130076206733,2.519536209915155,0.0454182444579837,1.4154173002010475,0.2208756681975869,6.8923344694265e-08,0.0138676465205146,0.001195115664743,0.0667048927454206,0.0532370305790066,0.0764977506281141,0.0079376786320716,0.0,0.0014355534277161,0.0,0.1.1,1150.0,0.4602821109477846,True,1150.0,50.0,8000.0,10.0,473.7346699590653,0.0182888718551365,-0.00090199534032,1.4777165033945268,-0.0003437013391422,1.2132332790064086,,,,,,,,CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O.O=C1CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
b0057197-2f34-4950-bce7-c080f1fe5de1,PE609,CH3,,"*OC(C)C(=O)OC(C)C(=O)*,*Oc(cccc1)c1C=CC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)C(=O)OC(C)C(=O)*,PE609,1,wb97m-d3bj,RESP,,,,,,,144.12600000000006,134.82400000000004,-1406838.4192581975,-10.235571114641544,1.177511004137492,4.271911996940298,-4.031868423739693,-0.1390590919467665,1.4049667939848902,12.621938221574174,14.780428083018975,11.38945979253172,11.69592678917182,-0.3162720755545282,-0.2179059838291114,0.022222833792655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,55,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971/7956.999999999971,7956.999999999971,7956.999999999971,1.0,1.14268191015,20.54282478,0.0938016649452053,6.927361299422811e-13,3137.1576720875582,2930.0691894117795,3.8298855148643797e-10,3.576620107409915e-10,2612777803.2350607,2797023673.526158,0.0005486961508305,0.0001828987169435,22.52273516178132,1.5216635318593732,2.534689412921772,0.0156338202752279,1.4188114325245615,0.224973019330352,6.275794845966045e-08,0.0087298329937257,-0.0032133214917033,0.0586416708935266,0.072842765396465,0.0749704160379971,0.0114625443216882,0.0,0.0015391111786527,0.0,0.1.1,1200.0,0.4859137042256046,True,1150.0,50.0,8000.0,10.0,419.2088151430862,0.0263133571910073,-0.0008981300087033,1.466063450443541,-0.0002654750030405,1.20084889512531,,,,,,,,CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O.O=C1C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
e214263a-8bf9-4fb9-aec7-2c4e9b54b782,PE611,CH3,,"*OC(CCCCC)CC=CC(O)*,*OC(C)C(=O)OC(C)C(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(CCCCC)CC=CC(O)*,PE611,1,wb97m-d3bj,RESP,,,,,,,170.25200000000015,191.03200000000004,-1427795.1484749515,-9.539147814526968,1.96388663853873,2.992754424084741,1.5478216552241997,1.753101034448001,-1.8674752821697955,19.67338765122196,23.106233328417908,18.32307968828172,17.590849936966258,0.6606361615228487,0.8942292950664961,0.7681367878145832,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956,5648.385999999956,5648.385999999956,1.0,0.972293884255,16.91825883,0.094885760796892,9.430974906202832e-13,3765.082729911997,3680.020866842403,3.277970621411325e-10,3.203941177782507e-10,3051201952.8878794,3121749834.6574225,0.0003006049976123,0.0001002016658707,15.249978597640991,1.6390297273966834,2.8255577340790685,0.0668696379637504,1.4786913155497956,0.2781879897188176,7.599172424945791e-08,0.0001317113325227,0.0105102189970364,0.0614892369548271,0.0630148936724903,0.12835133653168,0.0125631819564545,0.0,0.0021274102738064,0.0,0.1.1,1000.0,0.4510782127066296,True,1000.0,50.0,8000.0,10.0,376.1401441333827,0.00829485411319,-0.0007768353822044,1.2088575513360202,-0.000308160708041,1.03257019184451,,,,,,,,CCCCCC1CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)O1.CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,7,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
b25552ac-df52-45a2-8b3d-f9ca94d6669d,PE614,CH3,,"*OCCCCCCCCCCCCCCC(=O)*,*OC(C)C(=O)OC(C)C(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCCCCCCCCCCCCCCC(=O)*,PE614,1,wb97m-d3bj,RESP,,,,,,,240.38700000000023,275.2080000000001,-1944199.277695201,-9.806492556146916,1.7959346089434027,2.615210387044383,-1.6849291880669974,1.991911388294561,-0.180632280855765,28.290769489394005,33.747336802073505,26.17338564991829,24.951586016190205,-0.7534533591271297,0.2853755153615971,-0.6827190541303172,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,5318.583999999952/5318.583999999952/5318.583999999952/5318.583999999952/5318.583999999952/5318.583999999952/5318.583999999952/5318.583999999952/5318.583999999952/5318.583999999952,5318.583999999952,5318.583999999952,1.0,0.9244032115,21.451017935,0.1247298190634735,2.327441906672812e-12,4227.587108204882,3929.964280749766,3.3978938025865514e-10,3.1587661533521046e-10,2944288614.269048,3167264352.827293,0.000557868673533,0.000185956224511,33.28261731052399,1.7072642517137484,2.8419559302094366,0.0697881356426211,1.461058410364106,0.3332270384549933,8.526802873391986e-08,0.0304511687743155,0.0122518530828978,0.0793286433750683,0.0709869062672152,0.1280135539357173,0.0120699732937196,0.0,0.0001249397260595,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCO1.CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
6a5ce64d-b418-4f83-8b45-abc6f2af6495,PE618,CH3,,"*OCC(=O)OCC(=O)*,*OC(CCCC)CCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE618,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,102.09600000000002,-1200259.941267141,-10.337630392324874,1.2816905829597918,4.001756844927368,2.805331771371366,-2.36084671279352,1.6033010625423625,9.098793490245262,10.199311294799289,8.750160913265978,8.346908262670516,-1.1738129078670818,-0.0087681378678891,0.0375641922652416,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3645856156499998,26.130814659999988,0.1061836271713758,4.337684573336579e-13,2327.1677642102786,2285.8559919488184,1.9526357787327967e-10,1.9181063296273637e-10,5122428081.608822,5215097494.07064,0.0001907619641558,6.358732138529143e-05,43.237669786453246,1.886514555904094,2.995169194735416,0.0322810521928401,1.452120738379327,0.2751700009273272,8.665080542190587e-08,0.0128502906584226,0.0091944510864713,0.0674323522899926,0.0740540536988353,0.0966043142254079,0.0160419519522025,0.0,-0.001007412984005,0.0,0.1.1,1450.0,0.4419090339103162,True,1450.0,50.0,8000.0,10.0,435.8879824439098,0.0310068034227224,-0.0009260450010155,1.7196421377036002,-0.0002565892294758,1.4278344121117612,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.CCCCC1CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
9e36f924-e760-4532-bc62-fcd863916846,PE619,CH3,,"*OCC(=O)OCC(=O)*,*OC(CCCCC)CC=CC(O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE619,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,102.04800000000004,-1200259.942623509,-10.337300751486175,1.2832725310471345,3.9989759152502473,3.13310113325488,-2.0816793482668148,1.3572386490768642,9.0988667777794,10.50286715022975,8.431899924043343,8.361833259065108,-0.905532150010444,-0.1398123115866805,0.0576499741079616,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3755611346,23.045439320000007,0.093646079106033,3.798090181663574e-13,2434.26258108238,2347.239480948776,2.363403263831636e-10,2.2788265014307511e-10,4232156117.483515,4388881464.575937,0.0003064735924224,0.0001021578641408,26.99316002655029,1.746519506952786,2.867435296545729,0.0212631534944528,1.4563364273384578,0.2627151128151831,7.845809093990457e-08,0.0119525311671062,0.0065946581191166,0.0721073053671333,0.0749909891614776,0.0825567282621144,0.0132424936946243,0.0,0.0012704070436103,0.0,0.1.1,1450.0,0.4737613629701218,True,1400.0,50.0,8000.0,10.0,429.1116803510034,0.0256899751302943,-0.000932937991026,1.7222920906056751,-0.0002492575404899,1.428916823653032,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.CCCCCC1CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
58214435-714f-4753-885e-4eeb1b1e316b,PE620,CH3,,"*OCC(=O)OCC(=O)*,*OC(CCCCCC)CCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE620,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,102.03200000000002,-1200259.945765676,-10.337711048646774,1.2827091534143589,3.995050035835175,3.24413414220171,-1.8489040409505344,1.4204127229733594,9.099109786822384,10.753599050962285,8.364161828871193,8.17956848063368,-0.1913287086882416,0.4771726566316436,-0.0259808278663487,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3677473921,21.91513249999999,0.0890530314140348,3.331545477241364e-13,2480.9367982966164,2383.5715141444034,1.9886352398366124e-10,1.9097922602143148e-10,5046521888.859501,5249018397.296644,0.0002952891527492,9.842971758309848e-05,26.159944889068605,1.8117980813298948,2.9240268052668204,0.0566147223323337,1.4533508605759744,0.2542951186210442,7.494047258597846e-08,0.0095406484442617,0.0088191922073685,0.0688403553439757,0.0703893622296015,0.0736622774624528,0.0210773046278752,0.0,0.0019659783055086,0.0,0.1.1,1450.0,0.4704985644730206,True,1400.0,50.0,8000.0,10.0,437.9400118761967,0.0451805839071543,-0.0009396998875269,1.7260114991147135,-0.0002511691813031,1.424476353453915,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.CCCCCCC1CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
a7faddf0-6918-4081-baab-b6397751980d,PE621,CH3,,"*OCC(=O)OCC(=O)*,*OC(CCCC)CCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE621,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,101.95200000000004,-1200259.9423593353,-10.337705964567224,1.282419598526946,3.997620894956611,-2.884097301028501,-2.6540552377487665,0.7867314490804012,9.09896775430501,10.56259559660345,8.487876878554093,8.246430787757486,0.6534594480931031,-0.526426841675012,-0.0426358715899395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3679256286,19.919475365,0.0809435975543583,1.3789656846203554e-13,2498.9210608196977,2413.55062979704,2.003692390355092e-10,1.9352875764585727e-10,4992715946.152505,5169439040.890746,0.0002792977850008,9.309926166695207e-05,23.209859296798705,1.9092321968127608,3.0216358010872684,0.0500599116808265,1.4534110238588764,0.2596104766834064,7.594639977334873e-08,0.0086889008551761,0.0019123532948965,0.0598263567456039,0.0800622707275905,0.0818342361531876,0.0267224403733987,0.0,0.0005639185335528,0.0,0.1.1,1450.0,0.4164753621096468,True,1450.0,50.0,8000.0,10.0,417.67394859638193,0.0283785038179749,-0.0009339161682921,1.718948249740743,-0.0002499369131106,1.4332679334711105,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.CCCCC1CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
e3f77d52-68db-48d2-856d-982884b6ed69,PE622,CH3,,"*OCC(=O)OCC(=O)*,*OCCCCCCCCCCCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE622,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,102.02400000000004,-1200259.9460796386,-10.33774678238391,1.2823581812313447,3.995230164020162,2.873064072897473,0.5503301316575787,-2.721121761831343,9.098999143921322,10.520568862667426,8.288592667901055,8.487835901195485,0.5433292599694252,-0.7099464822454297,-0.0412124803437148,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3664540615999998,23.03993369499999,0.0936237067751297,3.0857303111551413e-13,2588.7600916496526,2529.262579561616,2.0116228710734355e-10,1.9653492663869808e-10,4971941283.516825,5088879792.410955,0.0002333304961745,7.777683205819399e-05,29.753489109039307,1.6964097226396109,2.807178814120245,0.0485132257311506,1.4528486127193825,0.267660759278407,7.566549278530414e-08,0.0138025148248002,0.0063272502558805,0.0666327900701728,0.0663392608106696,0.0876987116374649,0.0237568724253396,0.0,0.0031033592540791,0.0,0.1.1,1550.0,0.4687226528939296,True,1500.0,50.0,8000.0,10.0,428.1070180876105,0.0488632550409604,-0.0009161085654794,1.7087958868574005,-0.0002525389267484,1.424717067526791,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.O=C1CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
086eb2c5-bc2c-41c0-870f-fa476267a222,PE623,CH3,,"*OCC(=O)OCC(=O)*,*OC(C)CC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE623,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,102.04800000000004,-1200259.942642962,-10.337301270698935,1.2832707791032163,3.9989799595947417,3.133113076164616,-2.081668642958622,1.35723941518417,9.098864579757254,10.502869013969203,8.431904414818883,8.36182031048368,-0.9055243806513988,-0.1398057290154497,0.0576479654156025,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3747024241,21.466031175000005,0.0872280899310979,1.7594990450512149e-13,2518.9779766162,2451.225308926802,1.8307342717700648e-10,1.7813984748072934e-10,5464696023.597641,5615516138.835709,0.0002383005327992,7.943351093307282e-05,15.301231776237488,1.7771001752253517,2.897054620542783,0.0309702542557712,1.456006334229845,0.2670279840377718,7.711230908646334e-08,0.0057166601237521,0.0039891655601818,0.0576656282332931,0.0798997579854238,0.0905943970408559,0.0284970881175277,0.0,0.0006652869767372,0.0,0.1.1,1450.0,0.4188759838676581,True,1450.0,50.0,8000.0,10.0,428.0870227488266,0.0255886344498788,-0.0009015631788707,1.6957989417622454,-0.0002682675683888,1.4246933093511402,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.CC1CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
7df94228-f3c7-4c34-a2ed-dc3686a653fe,PE624,CH3,,"*OCC(=O)OCC(=O)*,*OC(CCCCCCC)CCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE624,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,101.96800000000002,-1200259.9445879215,-10.337611906044788,1.282265529386726,3.9988593803639416,-3.486793976593776,-0.3444208374406717,-1.927308588537579,9.099072970934827,10.83605278687063,8.179892275733215,8.281273850200646,0.1931860367723088,0.0976212808648866,0.1231901693490722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3673532246000002,25.25554191499999,0.102626920806204,4.5189088373015714e-13,2487.507878089743,2434.912423463874,1.8738695709283648e-10,1.8342678248410668e-10,5337031931.546653,5452403849.141731,0.0002116311372204,7.05437124068281e-05,38.38650023078918,1.72297979841938,2.834763039231796,0.040907810947473,1.453197591799689,0.2767608427784639,8.13690902555471e-08,0.01058090125999,0.0055693491207971,0.0727128259848286,0.0789206859584849,0.0833468157160191,0.0216248706445698,0.0,0.0040053940937742,0.0,0.1.1,1450.0,0.4583663576004586,True,1450.0,50.0,8000.0,10.0,423.260536851012,0.0500668040150929,-0.0009056801737553,1.6994593953692023,-0.0002626576357453,1.4272933307237556,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.CCCCCCCC1CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)OC(CCCCCCC)CCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
300c43d7-2add-4f05-8748-bb26f8f00cde,PE625,CH3,,*OCC(=O)OCC(=O)*,*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE625,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,101.94400000000005,-1200259.94938022,-10.337193867418987,1.2824881507957715,4.003205878648221,-3.310793687867433,-2.200690226212234,-0.4703881285436351,9.099040648894585,10.778507868309685,8.333851157400803,8.18476292097327,0.3134298697844393,0.3269397143798088,-0.0667647600727242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.37176750385,23.529550305,0.0956132837649637,3.539860343884678e-13,2524.566924427283,2412.701069610094,2.2893911914072806e-10,2.1879972628812957e-10,4369646399.735929,4572419290.85089,0.0003417398952031,0.000113913298401,34.00743958854675,1.6631375776667197,2.779840622680436,0.0387410200234128,1.4548893583409412,0.2692848471332247,7.775789898639308e-08,0.0073357323518305,0.0071613368861782,0.0713859062371669,0.0822483136167232,0.083131322558623,0.014697892069431,0.0,0.0033243434132716,0.0,0.1.1,1500.0,0.4395968517491577,True,1500.0,50.0,8000.0,10.0,415.8585644735435,0.051144499803113,-0.0008990353041755,1.6979443256933546,-0.0002471551517067,1.426854381278874,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
15c75d48-f20d-42a2-a9bf-ac3915d5ef9a,PE626,CH3,,"*OCC(=O)OCC(=O)*,*OCCCCCCCCCCCCCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE626,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,101.87200000000004,-1200259.933834219,-10.337562177877167,1.2824000210703517,4.0016449527375375,-3.338430751394411,0.0191960187357934,-2.2062805711827886,9.098585341251528,10.598035079395942,8.44020269073545,8.257518253623187,-0.6249503420945416,0.490216557654105,-0.0053871940417677,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3726307425,22.303220565000004,0.0906300430357468,1.768281185180798e-13,2372.591636516041,2325.9294850303354,1.773601321921508e-10,1.7387100444720638e-10,5638730652.778535,5751800555.312124,0.0001944720552103,6.482401840344778e-05,33.71666957855225,1.712517110116572,2.8301079287775166,0.0464763363668381,1.4551944264121357,0.274519614880819,8.429400028098678e-08,0.0102992218670859,0.0059284274609459,0.0769581321683596,0.065870815977905,0.0902972808416348,0.0199290846495889,0.0,0.0052366519152985,0.0,,,,,,,,,,,,,,,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.O=C1CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
3a3200e9-78b6-4957-b087-b1ebc6b9e601,PE627,CH3,,"*OCC(=O)OCC(=O)*,*Oc(cccc1)c1C=CC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE627,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,102.04800000000004,-1200259.949173607,-10.337828728599284,1.282103689627862,3.997870262634079,3.474707181359646,0.5464669370266467,-1.9001974969455933,9.099618093326413,10.487107799513232,8.615110634750362,8.196635845715635,0.8821473445252475,-0.2478362974258863,0.0308881021896618,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.37777280225,24.180086530000004,0.0982567641491637,3.565757150325204e-13,2521.3959241778425,2474.876154464598,1.8103274705969647e-10,1.7769597195005312e-10,5524170108.934196,5628024648.84138,0.0001962936638664,6.543122128881304e-05,34.71133728981018,1.7745832053843404,2.898103612424833,0.0224524742689832,1.4572303891425311,0.2774904982332593,7.987841944059449e-08,0.0067980089057166,0.005698372137006,0.0782883962483795,0.0828096535432793,0.0778424954684422,0.020972093879178,0.0,0.0050814780512573,0.0,0.1.1,1450.0,0.4598540357695675,True,1400.0,50.0,8000.0,10.0,450.4853918884391,0.0404688508842354,-0.0009463810826286,1.7344671253906767,-0.0002666117747734,1.4282409823478186,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.O=C1C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
7aaa1698-6473-4657-91c4-df32858e1d36,PE629,CH3,,"*OC(CCCCC)CC=CC(O)*,*OCC(=O)OCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,syndiotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(CCCCC)CC=CC(O)*,PE629,1,wb97m-d3bj,RESP,,,,,,,170.25200000000015,191.32000000000005,-1427795.677064733,-9.457217053930826,2.269284253939874,2.6937324712602004,-2.316692197060636,0.2852514500066112,1.3445309595056094,20.089023078555822,26.42781813070764,17.164166163458436,16.675084941501378,0.7258753264621535,0.7884629774282768,0.16087220990764,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,33,10,998/998/998/998/998/998/998/998/998/998,998.0,0.0,5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956/5648.385999999956,5648.385999999956,5648.385999999956,1.0,0.96883251831,17.46018957999999,0.0979251699955382,7.238330699151851e-13,4040.7469939020752,3900.077301129184,4.300362511553424e-10,4.1507352108609286e-10,2327929908.466695,2411916848.340009,0.0004416612396995,0.0001472204132331,16.592960709095003,1.683639044238226,2.899331551945518,0.0500210083426372,1.4885202409464549,0.2610843766391842,6.669150507462272e-08,0.014272662936682,-0.0040039728859203,0.0622868382823503,0.0658906434830153,0.1023233655910755,0.0209842390616756,0.0,-0.0006693998296943,0.0,,,,,,,,,,,,,,,,,,,,,,CCCCCC1CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)O1.O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1,7,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
4ff45dd7-cc09-4625-83ec-6973b3418714,PE633,CH3,,"*OC(C)CC(=O)*,*OCC(=O)OCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,atactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OC(C)CC(=O)*,PE633,1,wb97m-d3bj,RESP,,,,,,,86.08999999999996,89.84000000000002,-808230.0680045948,-9.996286287293657,1.3795181316007274,2.9570994417880545,0.9598517239565546,1.8335193863686088,-2.112185701223104,8.373665508436334,9.201031795401388,8.435554075363203,7.484410654544411,-0.431989760551534,-0.0943307604849654,-0.7916476187027377,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967/7175.539999999967,7175.539999999967,7175.539999999966,1.0,1.1328048925999998,18.5241079,0.0899962779161279,1.2573201980171665e-12,3948.4489255088206,3561.039732087856,3.3192673045671653e-10,2.993832430507798e-10,3013766520.986154,3341764353.481736,0.0006960892417732,0.0002320297472577,21.995749012947083,1.8925341027545937,3.047337330193025,0.0250265000159505,1.467924803059895,0.2277261599358978,5.0913304094740964e-08,0.0092529259535363,-0.0136933713605428,0.0792790988956906,0.0628640849408131,0.0824760026025315,0.0068339114393065,0.0,0.0007135074645624,0.0,0.1.1,1250.0,0.4563055268743056,True,1250.0,50.0,8000.0,10.0,433.9658472285028,0.0192588210093478,-0.0007838089236543,1.4018585758518174,-0.0003567949391702,1.216549090296714,,,,,,,,CC1CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1.O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
2bffa5af-361e-4c35-bdbf-76f96e476feb,PE636,CH3,,"*OCC(=O)OCC(=O)*,*OC(C)C(=O)OC(C)C(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*OCC(=O)OCC(=O)*,PE636,1,wb97m-d3bj,RESP,,,,,,,116.07199999999996,102.04000000000002,-1200259.9502555388,-10.337749295501515,1.2831166923376125,3.9940505467540905,2.988957335554317,-2.402700178214208,1.1160670543798437,9.098490602767503,10.601881512764882,8.422919500973238,8.270670794564392,-0.4860192208724684,0.622370853333994,-0.0455505221221135,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004.0,0.0,9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977/9664.045999999977,9664.045999999977,9664.045999999977,1.0,1.3730014941,23.490035734999992,0.0954527147041322,2.10331094587118e-13,2523.4278712774,2357.7339365779385,2.3942308878209633e-10,2.2368552603004001e-10,4178030253.588256,4471378320.799573,0.000425736136305,0.000141912045435,31.676365074157715,1.846242345134448,2.96423154435026,0.0337285746536275,1.4553313022180934,0.2732625990690374,7.887117108866295e-08,0.0067457104945646,0.0009914397789513,0.0753157037067988,0.0818687925854699,0.0825216431244201,0.0255421035844527,0.0,0.0002772057943796,0.0,0.1.1,1450.0,0.37618365085148,True,1500.0,50.0,8000.0,10.0,437.2769760387577,0.0246812695550806,-0.0008999915514856,1.7001709787198778,-0.000246215601852,1.4142898084572637,,,,,,,,O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1.CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,False,,,GAFF2_mod
c97abdc3-6d46-42f7-b628-0df50f5a05ad,PE637,CH3,,"*Oc(cccc1)c1C=CC(=O)*,*OCC(=O)OCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*Oc(cccc1)c1C=CC(=O)*,PE637,1,wb97m-d3bj,RESP,,,,,,,146.14500000000004,139.08000000000004,-1308723.778194629,-8.703445390464497,0.0605132564271586,5.289130709332389,-5.005139884547657,-1.6675400907673747,0.3778735796489906,18.46796686233036,26.48142429270733,15.505275366858523,13.417200927425217,5.6233446956622135,-1.3774879993898643,3.656972678243733,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,58,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041,8506.480000000041,8506.480000000041,1.0,1.1655065064,19.27590393500001,0.0845599703652491,8.512814982324779e-13,2951.309352525991,2777.7590977022383,3.894488791898219e-10,3.664912254119311e-10,2570652450.4017525,2730791732.8189416,0.000512033380454,0.0001706777934846,19.969929418563844,1.3634753573404033,3.1369433438982024,0.0413273034000846,1.665373227405136,0.1907875613710308,5.546520475240789e-08,0.0057740792898624,0.0056646923222509,0.0456697336278854,0.059324393669716,0.0366299976202143,0.0377320733611223,0.0001462019954833,-0.0001536105155041,0.0,0.1.1,1350.0,0.4722932614012729,True,1300.0,50.0,8000.0,10.0,555.9702184769352,0.0231285212283987,-0.000844435772431,1.5387879020803032,-0.0002741752157403,1.221740015788225,,,,,,,,O=C1C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2O1.O=C1COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
9bd6dcdd-0307-47bb-8c30-61ba3858d8bd,PE638,CH3,,"*Oc(cccc1)c1C=CC(=O)*,*OC(CCCC)CCCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*Oc(cccc1)c1C=CC(=O)*,PE638,1,wb97m-d3bj,RESP,,,,,,,146.14500000000004,139.08000000000004,-1308723.7836281755,-8.703889949748337,0.0608268112496051,5.291348894768336,-5.246475761272726,-0.5343552261205085,0.4328160173348075,18.46773685719282,28.59278446565315,16.448997974660433,10.361428131264876,0.1615279490345654,-2.16835631099435,2.285611045716012,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,58,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041,8506.480000000041,8506.480000000041,1.0,1.17126457205,18.833966095,0.0826212674758957,9.32895434181688e-14,2816.911219520397,2720.766987288307,3.326876841468124e-10,3.213344539742117e-10,3006360016.7104607,3112501682.44611,0.00035319773029,0.0001177325767633,19.365774696350098,1.4016646588924844,3.1890790870518444,0.0437109028657267,1.6695551587651605,0.2042870144648652,6.191738338019415e-08,0.0057641476084173,0.0080034614749019,0.0525743711576358,0.063477191859043,0.0294948265959908,0.0444900127585099,0.0005684300112331,-8.542700086697309e-05,0.0,0.1.1,1300.0,0.4192134352828498,True,1350.0,50.0,8000.0,10.0,523.2284198995711,0.0245852410784601,-0.0008315854219584,1.5264926491907636,-0.0002485608090481,1.2214376022151847,,,,,,,,O=C1C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2O1.CCCCC1CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)OC(CCCC)CCCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
b5672c5a-dc1c-4a85-b9f2-dc46d6c27270,PE639,CH3,,"*Oc(cccc1)c1C=CC(=O)*,*OC(CCCCC)CC=CC(O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*Oc(cccc1)c1C=CC(=O)*,PE639,1,wb97m-d3bj,RESP,,,,,,,146.14500000000004,139.04800000000003,-1308723.7843459162,-8.703950358818902,0.060883285442668,5.291477359484692,-5.100202829479124,-1.23291212481019,0.6838065783598828,18.46522751099816,27.200763930076523,14.225852618681074,13.969065984236886,4.868585984065135,-1.7721194133564109,3.4686155824496847,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,58,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041,8506.480000000041,8506.480000000041,1.0,1.1659047724,17.072741115,0.0748950859895417,-7.187659095844848e-14,2679.378605323552,2636.939741776686,2.8587523205355476e-10,2.8134662513140656e-10,3498056242.5587497,3554361225.719411,0.0002169299805238,7.23099935079375e-05,16.291647396087647,1.338697808178435,3.1127114083709286,0.038399900678084,1.6655370305677666,0.1888771592338665,6.04619677048219e-08,0.0052013249999603,0.0046623468920918,0.0392119778838344,0.0613442120344185,0.0339987956090831,0.0403909344112238,0.0022242422644456,0.0018433251388087,0.0,0.1.1,1300.0,0.3765425181249391,True,1350.0,50.0,8000.0,10.0,562.1598527126841,0.0257734863612894,-0.0009182198742848,1.5894786123693587,-0.0002601687506049,1.2195486896040302,,,,,,,,O=C1C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2O1.CCCCCC1CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)OC(CCCCC)CC=CC(O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
a9e7c778-65e7-4d80-9cb7-cedbe0949b87,PE640,CH3,,"*Oc(cccc1)c1C=CC(=O)*,*OC(CCCCCC)CCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*Oc(cccc1)c1C=CC(=O)*,PE640,1,wb97m-d3bj,RESP,,,,,,,146.14500000000004,139.06400000000002,-1308723.7842667948,-8.70395374759297,0.0608807990305387,5.291280516709117,-5.205094263845743,-0.9402666652197984,-0.1433241405419193,18.46678994332214,27.860946525203307,14.881387157815738,12.65803614694738,3.406348687025565,0.5574779888601495,4.102211294406193,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,58,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041,8506.480000000041,8506.480000000041,1.0,1.1612367276,15.536347894999995,0.0681552015415457,3.8824768074341545e-13,2713.734137703994,2645.830793053239,3.441543234272194e-10,3.3554367211294486e-10,2906217767.625331,2980838580.072714,0.0003005929394852,0.000100197646495,9.413929967403412,1.439478276509259,3.202452443191575,0.0472627251445976,1.6622196505523317,0.1984002432314338,6.295846618699292e-08,0.0094045790011915,0.0083469573680825,0.0490807185446099,0.0514101008103782,0.0407786066956053,0.0382494079135259,0.0013619168780885,-0.0002320439800483,0.0,0.1.1,1300.0,0.4273807190999001,True,1300.0,50.0,8000.0,10.0,554.5172721645206,0.0366037471554873,-0.0008994804678309,1.582376321501493,-0.0002736218310225,1.2353268974578917,,,,,,,,O=C1C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2O1.CCCCCCC1CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)OC(CCCCCC)CCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
4e1271c4-ed52-4ac2-ad85-3b7d915358ac,PE641,CH3,,"*Oc(cccc1)c1C=CC(=O)*,*OC(CCCC)CCCC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*Oc(cccc1)c1C=CC(=O)*,PE641,1,wb97m-d3bj,RESP,,,,,,,146.14500000000004,139.08800000000002,-1308723.7818687607,-8.703780986928026,0.0606830846951157,5.291381792100115,-5.211667967083204,0.767745966053016,0.4977995603219916,18.465030104014367,27.91880254591972,17.6026535758372,9.873634190286184,-3.069086715185237,-1.692544991222396,-1.3679135678958816,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,58,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041,8506.480000000041,8506.480000000041,1.0,1.1546252941,20.5876963,0.0903145707141515,2.74676012362527e-13,2630.2048846992247,2597.610554654624,3.5308416346445684e-10,3.48725768599331e-10,2835239738.3369746,2870981950.105532,0.0002096771441972,6.989238139909582e-05,22.47263649177552,1.3978384620445266,3.144666386892136,0.039690200146108,1.657355702571904,0.1876248949791723,6.17816944013245e-08,-0.0008743588769052,0.0052364208405222,0.0306789323517552,0.0677691659095241,0.0374418522192726,0.044930750721158,0.0013376514794653,0.0011044803343799,0.0,0.1.1,1400.0,0.490846027755401,True,1300.0,50.0,8000.0,10.0,546.5183332826898,0.0610122143164895,-0.0008734834752807,1.562998652456851,-0.000273958113381,1.2353470509107427,,,,,,,,O=C1C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2O1.CCCCC1CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)OC(CCCC)CCCC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod
c1eadbf4-7fb6-4a59-b141-fdf329dd9247,PE643,CH3,,"*Oc(cccc1)c1C=CC(=O)*,*OC(C)CC(=O)*",*C,,wb97m-d3bj,RESP,1,,1000,10,0.05,300.0,1.0,atactic,isotactic,,3.8.12,0.3.0b3,2022.09.5,1.6.1,,0.3.0b3,0.3.0b3,True,True,True,*Oc(cccc1)c1C=CC(=O)*,PE643,1,wb97m-d3bj,RESP,,,,,,,146.14500000000004,139.09600000000003,-1308723.7823184424,-8.703873241228793,0.0607338044811128,5.291244147594137,-5.246444972215303,-0.5338507310791312,0.4325311317029606,18.465323000406187,28.592159662141924,16.44230737937023,10.3615019597064,0.1682830876675647,-2.170637465275986,2.2826490510302806,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,58,10,994/994/994/994/994/994/994/994/994/994,994.0,0.0,8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041/8506.480000000041,8506.480000000041,8506.480000000041,1.0,1.16253894755,18.109058750000003,0.0794412275764724,1.9480595841916818e-13,2543.3246557985995,2497.82566381396,4.2328557802956696e-10,4.1569098200275534e-10,2365578144.615484,2408575416.584164,0.0002731344034993,9.104480116644137e-05,19.490965908050537,1.369712125315243,3.1356043062753005,0.0310605646010972,1.6630971652191755,0.1866319457118076,6.312140697136136e-08,-0.0003596850585381,0.0039901988415585,0.0462926935879197,0.0571637014316538,0.044371139848613,0.0349473648214872,0.0002979687794802,-7.143654036692655e-05,0.0,0.1.1,1450.0,0.4798705485591867,True,1350.0,50.0,8000.0,10.0,528.6836190056321,0.0357586811142855,-0.0008276247108705,1.5242518292513283,-0.0002538608127986,1.2209122551638687,,,,,,,,O=C1C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2OC(=O)C=Cc2ccccc2O1.CC1CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1,9,False,False,False,False,False,False,False,False,True,False,False,False,False,False,False,False,False,False,False,False,True,,,GAFF2_mod